lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: WFVKABQFHLSPFH-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.54, ALogP 1.99, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RSPIDHXLVXDISW-VIFPVBQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 233.22, ALogP 0.82, HBA 3, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): CC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCCNC(C)=O)cc4C)c3C)c2C)cc1OCc1cncc(C#N)c1
InChIKey: RNCINFJGGSQEHN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 interaction in human Jurkat cells co-cultured with human U2OS cells expressing PDL1 assessed as reduction in SHP1 recruitment preincubated with U2OS cells for 60 mins followed by Jurkat cell addition and measured after 2 hrs by Pathhunter chemiluminescent assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 915.11, ALogP 7.89, HBA 12, HBD 4, PSA 192.54, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZDSIXCUNSXFSMQ-LBCAYJJCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta5 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 925.06, ALogP -2.93, HBA 11, HBD 11, PSA 343.52, QED 0.06
Compound (SMILES): Cc1ccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)s1
InChIKey: QLVPQOVZXHEIDR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)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](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SZJWBGRSKSWDFV-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 3878.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)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](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PUUYZGUJCFFWLL-OMQKSHNASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.154 nM (pChEMBL 9.8100004196167)
Descriptors: MW 3789.3
Compound (SMILES): Cc1ccccc1C(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RSPIDHXLVXDISW-VIFPVBQESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 233.22, ALogP 0.82, HBA 3, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): CC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCCNC(C)=O)cc4C)c3C)c2C)cc1OCc1cncc(C#N)c1
InChIKey: RNCINFJGGSQEHN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1 stably expressed in human Jurkat T cells co-expressing NFAT-induced luciferase/human PDL1 stably expressed in CHOK1 cells co-expressing aAPC protein-protein interaction assessed as increase in NFAT signaling measured after 6 hrs by bio-glo luciferase reporter gene assay
Measurement: EC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 915.11, ALogP 7.89, HBA 12, HBD 4, PSA 192.54, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZDSIXCUNSXFSMQ-LBCAYJJCSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 925.06, ALogP -2.93, HBA 11, HBD 11, PSA 343.52, QED 0.06
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: KULCILVQAXSMEP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 4992 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.5, ALogP 6.9, HBA 4, HBD 1, PSA 59.29, QED 0.29
Compound (SMILES): Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: XGLUOINQAVYTEU-YMAMQOFZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)N1C(=O)C[C@H]1C(=O)O
InChIKey: RSPIDHXLVXDISW-VIFPVBQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) incubated for 1 hr by scintillation proximity binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 233.22, ALogP 0.82, HBA 3, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZDSIXCUNSXFSMQ-LBCAYJJCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 925.06, ALogP -2.93, HBA 11, HBD 11, PSA 343.52, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
InChIKey: CCXCDDWASROAJA-QYYRPYCUSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 509.17, ALogP -0.65, HBA 13, HBD 6, PSA 258.9, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)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](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SZJWBGRSKSWDFV-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 3878.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)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](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PUUYZGUJCFFWLL-OMQKSHNASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3789.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZDSIXCUNSXFSMQ-LBCAYJJCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 925.06, ALogP -2.93, HBA 11, HBD 11, PSA 343.52, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZDSIXCUNSXFSMQ-LBCAYJJCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human fibrinogen binding to human platelet integrin alpha2b-beta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 925.06, ALogP -2.93, HBA 11, HBD 11, PSA 343.52, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)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](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PUUYZGUJCFFWLL-OMQKSHNASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.385 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3789.3
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to recombinant human full-length GST N-Terminal tagged-AMPK alpha1/N-Terminal GST tagged-AMPK beta1/N-Terminal his-tagged AMPK gamma1 expressed in baculovirus expression system incubated for 1 hr by TR-FRET assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 915.85
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged and N-terminal GST-tagged CDK7/cyclinH/MAT1 expressed in baculovirus expression system using CTD3 peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 915.85
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged CDK9 co-expressed with full length N-terminal His-tagged CyclinT1 expressed in baculovirus expression system using CDK9 substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 915.85
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged CDK8 co-expressed with N-terminal GST-tagged CyclinC expressed in baculovirus expression system using RNA polymerase peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 915.85
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged CDK19 co-expressed with N-terminal GST-tagged CyclinC expressed in baculovirus expression system using RNA polymerase peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 915.85
Compound (SMILES): Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: XGLUOINQAVYTEU-YMAMQOFZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-PNEAOOGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: XGLUOINQAVYTEU-YMAMQOFZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to recombinant human full-length GST N-Terminal tagged-AMPK alpha1/N-Terminal GST tagged-AMPK beta1/N-Terminal his-tagged AMPK gamma1 expressed in baculovirus expression system incubated for 1 hr by TR-FRET assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 915.85
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to recombinant human full length N-terminal GST-tagged and N-terminal GST-tagged CDK7/cyclinH/MAT1 expressed in baculovirus expression system using CTD3 peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 915.85
Compound (SMILES): Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: XGLUOINQAVYTEU-YMAMQOFZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-PNEAOOGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-PNEAOOGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-PNEAOOGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccccn3)cnn12
InChIKey: XFKILQWTMMRNPP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 279.26, ALogP 0.87, HBA 6, HBD 2, PSA 104.62, QED 0.57
Compound (SMILES): NCc1cc(Cl)cc(-c2cccc3[nH]ccc23)c1
InChIKey: MTQLCOHSTAREMM-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) (2 to 329 residues) expressed in Escherichia coli BL21 (DE3) interaction with CK2beta (unknown origin) using fluorescein tagged RLYGFKIHPMAYQLQ probe after 10 mins by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 256.74, ALogP 3.95, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC[C@H](NC(=O)COCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: PAVSYJSRMMUDDB-ANXVSDTMSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 1065.15
Compound (SMILES): CCCCS(=O)(=O)Nc1cc(-c2ccc3ncnc(NCCN(C)C)c3c2)cnc1OC
InChIKey: VDGUUKJODYFDFX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal His6-tagged full length PI3K p110alpha (unknown origin)/recombinant untagged full length p85alpha (unknown origin) expressed in baculovirus infected Sf21 insect cells by ELISA
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 458.59, ALogP 3.22, HBA 8, HBD 2, PSA 109.34, QED 0.45
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DGBDRVWGIGJKKS-IZQLZLHJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 458.64, ALogP 6.1, HBA 4, HBD 1, PSA 80.67, QED 0.27
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: REUPJDSHRFDHTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 346.27, ALogP 2.49, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: JKHAXURJIZDRKK-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.53, ALogP 1.22, HBA 6, HBD 3, PSA 111.63, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)cc1
InChIKey: TXHVAXXHWXOMKR-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.65, ALogP 2.64, HBA 6, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): COc1ncc(-c2cc(N(C)[C@@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: NQTUWTOWFWEULQ-GOSISDBHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 543.65, ALogP 1.87, HBA 10, HBD 1, PSA 131.78, QED 0.47
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccs3)cnn12
InChIKey: AAWJAXKPWAVKJQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 284.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 284.3, ALogP 1.54, HBA 6, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): O=S(=O)(NCCOc1cccc2cccnc12)c1ccccc1
InChIKey: CBGPSOSYNMIMCB-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in CHO cells assessed as potentiation of EC20 glycine-induced ion flux by HT assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.39, ALogP 2.59, HBA 4, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(Cl)c3)cnn12
InChIKey: SHLOJIAVGWLXBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 312.72, ALogP 2.13, HBA 5, HBD 2, PSA 91.73, QED 0.59
Compound (SMILES): Cl.Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIKey: YOLVQYSUPOOWMX-NATWCHRGSA-N
Target: Lysine-specific histone demethylase 1A/REST corepressor (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST3 expressed in Escherichia coli using monomethylatedH3meK4 peptide as substrate preincubated for 15 mins followed by substrate addition measured after 12 mins by fluorescence based assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 722.93, ALogP 3.29, HBA 9, HBD 9, PSA 215.81, QED 0.04
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ncc[nH]3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CGDQOVVZAMQFOF-IWSXZFQGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9 N154G mutant/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1715.94
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HBNWDXCQNMQBIX-PAASFTFBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 430.59, ALogP 5.47, HBA 4, HBD 1, PSA 80.67, QED 0.33
Compound (SMILES): COc1ncc(-c2cc(N[C@@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: IIDUICMHGSKVEC-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.62, ALogP 1.85, HBA 10, HBD 2, PSA 140.57, QED 0.47
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZPTVNOIINPLCQE-ZTFSMFBVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 444.61, ALogP 5.86, HBA 4, HBD 1, PSA 80.67, QED 0.29
Compound (SMILES): CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: DAQZMDAVCMVVFQ-XQBPLPMBSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 486.64, ALogP 2.64, HBA 6, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)c4ccccc4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: GTRHGEBLSDCXRB-GOSISDBHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.59, ALogP 2.7, HBA 9, HBD 1, PSA 128.54, QED 0.39
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YCAAYMDCGUBOGP-GGKRXXEVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.53, ALogP 4.54, HBA 4, HBD 1, PSA 80.67, QED 0.42
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4(C)CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: GNDJPKFDLUCBND-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.63, ALogP 2.21, HBA 10, HBD 1, PSA 137.77, QED 0.47
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccccc3)cnn12
InChIKey: ICYCWACHPRPMAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 278.27, ALogP 1.47, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FQPYDDPGOROZFM-JRMIMQNLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.59, ALogP 5.32, HBA 4, HBD 1, PSA 80.67, QED 0.46
Compound (SMILES): Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIKey: YDDOAPQWJXNTGN-KKXMJGKMSA-N
Target: HDAC1/REST corepressor 3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1/CoREST3 in HEK293 whole cell extract using fluorescent acetylated histone peptide as substrate after 60 mins by fluorescence based assay
Measurement: Ki = 26.87 nM (pChEMBL 7.570000171661377)
Descriptors: MW 651.81, ALogP 2.92, HBA 8, HBD 8, PSA 203.78, QED 0.05
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SZXFBHIHYFGFQF-FKIHWARDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 430.63, ALogP 6.53, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(=O)NC1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: SFLOLDSFURSREE-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.7, ALogP 1.9, HBA 7, HBD 4, PSA 140.73, QED 0.39
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H](C)O)cc1
InChIKey: KPVWXDKGVYUNBF-OAOYMFHYSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.58, ALogP 1.06, HBA 7, HBD 4, PSA 131.86, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: WHYNNQMYHZONCV-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VBC complex (unknown origin) assessed as reduction of FAM-labelled HIF1alpha peptide binding by fluorescence polarization assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 446.6, ALogP 2.02, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ncc[nH]3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ncc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: JMVSBQLNPBMFHU-IWSXZFQGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9/alpha10 nACHR (1:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1652.89
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
InChIKey: PIPOCLOMPZRSLC-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha1beta3gamma2S expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 372.4, ALogP 3.26, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCCCCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: BBSMGIZOGHOUNW-BNCSLUSBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.6, ALogP 6.29, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cc2cccc(Br)c2s1
InChIKey: LRYYPTVUWGMZQB-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Positive allosteric modulation of human (alpha4beta2)2beta2 nAChR expressed in HEK cells preincubated for 15 mins followed by dihydro-beta-erythroidine hydrobromide addition by fluorometric analysis
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 339.26, ALogP 3.15, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VGXONZFELQXFLV-XGZCAYLGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 5.75, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(Br)c3)cnn12
InChIKey: HZBKFFYKUIDIKI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.17, ALogP 2.24, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: JNBFSDQPUBSKFV-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 540.69, ALogP 2.6, HBA 7, HBD 3, PSA 128.7, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)cc1
InChIKey: LDFHQQVQPPLUDX-ZIFCJYIRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 526.58, ALogP 2.79, HBA 6, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(S(=O)(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: GOIPXHRAEJFEBD-MRXNPFEDSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 566.66, ALogP 1.37, HBA 11, HBD 1, PSA 154.84, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NXGWHVWTEAHKPX-BIPAWCBVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9/alpha10 nACHR (1:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1807.01
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc4ccccc34)cnn12
InChIKey: FSPKFJKXUUXBHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.34, ALogP 2.63, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: XQRZOXLLBOGUSV-IGJOJHROSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.55, ALogP 5.51, HBA 3, HBD 1, PSA 63.6, QED 0.5
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(CCN5CCOCC5)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: MCYFCDUOWQNNTP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 654.75, ALogP 1.1, HBA 14, HBD 2, PSA 173.08, QED 0.24
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1
InChIKey: DKNMIOWXDLCWDG-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.68, ALogP 3.03, HBA 6, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(C)(C)F)C(C)(C)C)cc1
InChIKey: QZNQKYSTRCIAKT-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.66, ALogP 2.98, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(Cc4ccccc4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: OUGUUEGNSCKSFE-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 508.6, ALogP 3.06, HBA 9, HBD 1, PSA 111.47, QED 0.39
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N2CCCC2=O)C(C)(C)C)cc1
InChIKey: UTQIQISFAOFPCJ-ZRCGQRJVSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.65, ALogP 2.73, HBA 6, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1
InChIKey: ZDUUJAZQZQAJEO-DENIHFKCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.59, ALogP 3.73, HBA 6, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): Cc1nc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JWYJAXVOVLDVAL-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.64, ALogP 4.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ncc23)c2c(N)ncnc21
InChIKey: VUYWDRJRXVAGSK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in ABL phosphorylation at Y412 residue incubated for 3 hrs by immunoblotting assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.65, ALogP 4.35, HBA 8, HBD 1, PSA 88.99, QED 0.36
Compound (SMILES): Cc1nncn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: DRMIWPCMCBXOEN-NFBKMPQASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.61, ALogP 3.84, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCCCC(=O)NO)cc1
InChIKey: YXJPLEKIYDOIFE-YCNYHXFESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 (395 to 489 residues) expressed in baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 502.66, ALogP 5.92, HBA 5, HBD 3, PSA 82.03, QED 0.12