lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)CC1
InChIKey: WPMVWUFQWKASHO-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 441.55, ALogP 3.26, HBA 6, HBD 3, PSA 88.17, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CC21CC1)C1CCOCC1
InChIKey: CJAVMZHRUSSJST-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 489.62, ALogP 2.96, HBA 5, HBD 2, PSA 82.11, QED 0.65
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2ccc(NC(=O)C(C)(C)C)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LDGVMLFIDBYBTK-DEOSSOPVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 619.08, ALogP 6.96, HBA 5, HBD 3, PSA 109.42, QED 0.25
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)C1CCOCC1
InChIKey: HKKJCTGAUZIXAA-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.52, ALogP 5.34, HBA 6, HBD 1, PSA 76.58, QED 0.51
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNC1CCC(C(=O)Nc2ccccc2N)CC1
InChIKey: TZGYELXYGFHZOH-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) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.7, ALogP 6.51, HBA 6, HBD 3, PSA 98.5, QED 0.19
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): COc1cncc(-c2cn(Cn3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: HGCNOKYWRQJTAQ-HXUWFJFHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.56, ALogP 2.37, HBA 9, HBD 1, PSA 90.1, QED 0.56
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CC5(CCCC5NCC5CCC5)C4)nn3)nn2)c1
InChIKey: HCWXGBDYRGULNQ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 460.59, ALogP 2.94, HBA 9, HBD 1, PSA 93.88, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: LSTOOEHVZGXGKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC(C)C5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: LKNOQSUHDWFIJB-WHCXFUJUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.61, ALogP 3.42, HBA 9, HBD 2, PSA 109.67, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNCCS(=O)(=O)O)cc1Cl
InChIKey: HQDSLKGHVDTXEP-IHLOFXLRSA-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) by HTRF assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.14, ALogP 7.01, HBA 5, HBD 2, PSA 99.42, QED 0.14
Compound (SMILES): Cl.Clc1c(-c2ccc3c(c2)CNC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PUQDCRCONDBPRI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 363.84, ALogP 5.05, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cl.N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1CCCN1)C2
InChIKey: OPCOTEJIEBSNHF-UQIIZPHYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 393.49, ALogP 4.49, HBA 3, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: KWERGZNMDNKIOH-FRMHIIBISA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1317.05
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(Br)cc3)Cc3ccccc3F)ccc2n1
InChIKey: CDVCMTFZXUCHLD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.34, ALogP 5.56, HBA 3, HBD 1, PSA 59.22, QED 0.42
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(C(C)(C)O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: XOBSYLUTTSAWQU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 522.68, ALogP 3.36, HBA 9, HBD 2, PSA 99.51, QED 0.41
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): COC(=O)[C@H](C)NCc1cc(Cl)c([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: IHHULJPHHJYBNA-MZXCDDGRSA-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) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.11, ALogP 7.69, HBA 5, HBD 1, PSA 71.35, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: ZKKMKEQWUGHOOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Mixed-type inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 258.28, ALogP 0.89, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCCC1C(=O)Nc1ccccc1N
InChIKey: WEKUKRNKBHFUBF-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) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.65, ALogP 5.83, HBA 6, HBD 2, PSA 89.71, QED 0.27
Compound (SMILES): O=C1c2cc(NC3CCNCC3)ccc2C2(CC2)CN1C[C@H](O)CN1CCc2ccccc2C1
InChIKey: PHLZCDRZIRSOJU-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 460.62, ALogP 2.76, HBA 5, HBD 3, PSA 67.84, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N(C)CCN(C)C
InChIKey: VALPMQNEKWRIKL-QVYRIUEQSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 594.76, ALogP 5.22, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(F)cc1Cl
InChIKey: IMRRRMOSAKYKTM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 515.97, ALogP 4.22, HBA 9, HBD 1, PSA 92.11, QED 0.42
Compound (SMILES): Cc1cc(C(=O)NC[C@@H](N)C(=O)O)sc1-c1ccccc1Br
InChIKey: JAUMVYNYQDLYFS-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.27, ALogP 2.63, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: SYKRKPBLEITCOH-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) by ADP-glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 599.67, ALogP 3.83, HBA 9, HBD 1, PSA 120.86, QED 0.47
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)ccc1Cl
InChIKey: ZMCCJBZQTVFCER-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): C=CC(=O)N1Cc2ncnc(N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)c2C1
InChIKey: ULDJGRDEMMWZSO-LLVKDONJSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 342.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.86, ALogP 1.65, HBA 8, HBD 1, PSA 96.37, QED 0.76
Compound (SMILES): COc1ncc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)cc1C
InChIKey: VXADWZCMMBPIGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.55, ALogP 3.91, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): NC(=O)c1ccc(CN(Cc2ccccc2F)C(=O)c2ccc3nc(N)ccc3c2)cc1
InChIKey: NJKJKKVXARORSS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.47, ALogP 3.9, HBA 4, HBD 2, PSA 102.31, QED 0.49
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCCCC3)n2)C1
InChIKey: QHCBNZUCHXLFFR-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.71, ALogP 1.79, HBA 11, HBD 4, PSA 157.98, QED 0.27
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3Cl)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WABCXJVBWAUJSZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: ZNOMGTHSYYQTTN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 320.37, ALogP 1.57, HBA 5, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIKey: HIYFNKDBDNYHMO-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)=O)CC1
InChIKey: YJOSJLSXBBPWJB-OGESRWMOSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 620.76, ALogP 4.89, HBA 7, HBD 3, PSA 133.7, QED 0.29
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1
InChIKey: JUHNMCHIPCQWBR-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.6, ALogP 3.17, HBA 7, HBD 2, PSA 90.16, QED 0.57
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(Br)cc3)Cc3ccccc3F)ccc2n1
InChIKey: CDVCMTFZXUCHLD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.34, ALogP 5.56, HBA 3, HBD 1, PSA 59.22, QED 0.42
Compound (SMILES): CCCN1CCC(N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1.Cl
InChIKey: KNYRIDBISBQVJG-QFOGJQNBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 593.17, ALogP 4.91, HBA 8, HBD 2, PSA 113.75, QED 0.52
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: ZKKMKEQWUGHOOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Mixed effect on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 0.89, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): Cc1cc(F)c(-c2ccn3nc(N)nc3c2)cc1C(=O)NCCC(O)c1ccc(C(F)(F)F)cc1
InChIKey: MRYPBXQDXGBARZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 487.46, ALogP 4.3, HBA 6, HBD 3, PSA 105.54, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)c(F)cc1Cl
InChIKey: IMRRRMOSAKYKTM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 T315I mutant (unknown origin)
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 515.97, ALogP 4.22, HBA 9, HBD 1, PSA 92.11, QED 0.42
Compound (SMILES): Cc1cc(C(=O)NC[C@@H](N)C(=O)O)sc1-c1ccccc1Br
InChIKey: JAUMVYNYQDLYFS-LLVKDONJSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.27, ALogP 2.63, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: SYKRKPBLEITCOH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Binding affinity to full length GFP tagged CDK6/cyclin D3 (unknown origin) overexpressed in HEK293T cells assessed as dissociation constant by MST analysis
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 599.67, ALogP 3.83, HBA 9, HBD 1, PSA 120.86, QED 0.47
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)ccc1Cl
InChIKey: ZMCCJBZQTVFCER-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 T315I mutant (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): COc1ncc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)cc1C
InChIKey: VXADWZCMMBPIGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta5 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.55, ALogP 3.91, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3Cl)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WABCXJVBWAUJSZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)C1CC(F)(F)C1
InChIKey: INFXTIWUPWDDQY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 469.41, ALogP 3.2, HBA 6, HBD 3, PSA 105.54, QED 0.48
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: ZNOMGTHSYYQTTN-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.37, ALogP 1.57, HBA 5, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIKey: HIYFNKDBDNYHMO-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc1
InChIKey: DVXUOFNBDSWKOH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 767.82, ALogP 3.25, HBA 12, HBD 5, PSA 205.75, QED 0.06
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CC[C@@H](N(C)C)C4)cc3OC)n2)c2ccccc21
InChIKey: XBVQISMCXPSCBG-UAJIRTNRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 511.63, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(C(C)(C)O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: XOBSYLUTTSAWQU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110alpha/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 6132 nM (pChEMBL 5.210000038146973)
Descriptors: MW 522.68, ALogP 3.36, HBA 9, HBD 2, PSA 99.51, QED 0.41
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Displacement of [3H]-1 from full length rat hippocampal membrane GluN1/GluN2A assessed as inhibition constant by scintillation counting analysis
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: SYKRKPBLEITCOH-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Binding affinity to full length GFP tagged CDK4/cyclin D3 (unknown origin) overexpressed in HEK293T cells assessed as dissociation constant by MST analysis
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 599.67, ALogP 3.83, HBA 9, HBD 1, PSA 120.86, QED 0.47
Compound (SMILES): COc1ncc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)cc1C
InChIKey: VXADWZCMMBPIGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta8 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.55, ALogP 3.91, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCCCC3)n2)C1
InChIKey: QHCBNZUCHXLFFR-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.71, ALogP 1.79, HBA 11, HBD 4, PSA 157.98, QED 0.27
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3Cl)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WABCXJVBWAUJSZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL1 T315I mutant (unknown origin)
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CC[C@@H](N(C)C)C4)cc3OC)n2)c2ccccc21
InChIKey: XBVQISMCXPSCBG-UAJIRTNRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Non-competitive inhibition of LSD1/CoREST (unknown origin) using H3K4me2 as substrate incubated for 0.5 hrs by ELISA
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 511.63, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A/GluN2B expressed Xenopus oocytes measured after 2 to 6 days by two-electrode voltage clamp recording method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of His/GST-tagged recombinant human HDAC3/NcoR2 by fluorogenic assay
Measurement: IC50 = 88.35 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): C[C@]1(c2cccc(Cl)c2F)CN(c2ccc([C@@H]3COCCN3)cn2)C(=O)c2cnc(NC3CN(C(=O)c4cccnn4)C3)c(F)c21
InChIKey: YQELOKZFSMUZRL-NRUKRWIHSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 647.09, ALogP 3.76, HBA 9, HBD 2, PSA 125.47, QED 0.32
Compound (SMILES): Cc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: BWHYSXVBJUXNBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.45, ALogP 3.13, HBA 8, HBD 2, PSA 96.87, QED 0.72
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): Cc1cnc(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: LSTOOEHVZGXGKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: ZKKMKEQWUGHOOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Mixed-type inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 258.28, ALogP 0.89, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: ZKKMKEQWUGHOOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Mixed effect on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 0.89, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2A/GluN2B expressed Xenopus oocytes measured after 2 to 6 days by two-electrode voltage clamp recording method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(CN[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BWTYCKXFSJVJTA-JKSUJKDBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 282.34, ALogP 2.45, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: GISCVNFDVGJDOX-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 486.42, ALogP 4.7, HBA 5, HBD 3, PSA 106.12, QED 0.47
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)nc2)cc1)N1CCC(O)CC1
InChIKey: VIHFVELNUILGPP-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using sphingosine as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 471.38, ALogP 5.16, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCc3cccc(C(F)(F)F)c3)cc12
InChIKey: HIQVMTLKUUMBAN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 26030 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.32, ALogP 5.25, HBA 4, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@](C)(N4CCC[C@H]4C)CC5)cc23)cc1
InChIKey: PVYRXJVHUVWMTE-COOREUGTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 527.72, ALogP 7.78, HBA 4, HBD 1, PSA 57.7, QED 0.24
Compound (SMILES): O=c1c(Nc2ccc(Cl)cc2)c(N2CCN(c3ccc(Cl)cc3)CC2)c1=O
InChIKey: NYHKQEVWEKTPOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.28, ALogP 3.66, HBA 5, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): CCCCCCCCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: URQAZXAAHUZNBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 334.51, ALogP 6.29, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)cc(C)c(F)c2[nH]1
InChIKey: AEQVBEYHJYOWPY-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Inhibition of human SLC6A19 expressed in MDCK cells co-expressing human TMEM27 using 13C6/15N-L-Isoleucine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by stable isotope uptake assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.47, ALogP 5.59, HBA 2, HBD 3, PSA 73.99, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1cnc(-c2ccc(S(C)(=O)=O)cc2)s1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JRMLTYBLQKCPLC-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NYNMRLANANUXLT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta by ADP-Glo Kinase Assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 528.64, ALogP 4.79, HBA 8, HBD 3, PSA 118.13, QED 0.28
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3ccc(C(=O)O)cc3)c3c4ccccc4n(CC)c(=O)c32)cn1
InChIKey: YQSBXTNNUKDVHG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 483.53, ALogP 4.52, HBA 7, HBD 2, PSA 111.15, QED 0.35
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccccc13
InChIKey: IHBSVVZENGBQDY-IXDOHACOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 241.38, ALogP 3.37, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2ccccc2[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIKey: YWJIXPVIEZAVAV-IZDARVJKSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 709.75, ALogP 6.76, HBA 5, HBD 3, PSA 127.25, QED 0.18
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(O)c1
InChIKey: FFDPVDAWLLEYOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 319.37, ALogP 2.77, HBA 6, HBD 2, PSA 109.96, QED 0.88
Compound (SMILES): Cn1c(-c2ccc3c(c2O)CCC3)nnc(N[C@@H]2CCCN(CCO)C2)c1=O
InChIKey: QPWRSZGTQUEOPL-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis measured after 24 hrs by resazurin staining based analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.47, ALogP 0.91, HBA 8, HBD 3, PSA 103.51, QED 0.7
Compound (SMILES): CCCCN(CCCC)c1nc(N(C)C2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCCC3)cc2n1
InChIKey: VQJINZPZSBQXNB-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 582.88, ALogP 6.61, HBA 8, HBD 0, PSA 57.2, QED 0.21
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: CIQOXEOKWTVZBV-IAPPQJPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 651.79, ALogP 3.86, HBA 10, HBD 1, PSA 126.45, QED 0.3
Compound (SMILES): O=C(Nc1c[nH]c2cc(Cl)ccc12)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIKey: FQRLOOAUSBHEBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.73, ALogP 6.2, HBA 1, HBD 3, PSA 63.92, QED 0.33
Compound (SMILES): CN(C)C(=O)N1CCC(NC(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: ZYMPJGUUCDNZGQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 6386 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.39, ALogP 1.22, HBA 4, HBD 1, PSA 71.11, QED 0.9
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: HFTQYMCHMKNQPA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 411.42, ALogP 4.41, HBA 6, HBD 1, PSA 78, QED 0.47
Compound (SMILES): Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc(C4CCN(C5CC5)CC4)nc23)CC1
InChIKey: WTIJFMFETKNCAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as reduction in luminescence signal by bright glo reagent based luminescent cell assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.58, ALogP 4.8, HBA 6, HBD 2, PSA 100.37, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc(CNCC2CC2)c2cc(Cl)ccc21
InChIKey: MORUIVMPEBCGIT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.34, ALogP 4.68, HBA 4, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): COc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: CYLUGHXZBJAEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 244.3, ALogP 0.95, HBA 5, HBD 1, PSA 82.28, QED 0.85
Compound (SMILES): C#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: WHPLHFCEZXNAON-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 465.54, ALogP 1.84, HBA 8, HBD 2, PSA 122.37, QED 0.51
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2ccc(OC)cc12)c1ccccc1
InChIKey: FWGZLLISRMZCPB-QHCPKHFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 428.51, ALogP 6.24, HBA 3, HBD 1, PSA 51.22, QED 0.4