lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555L mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650E mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 5 mins followed by substrate addition in presence of Km ATP by microplate reader based analysis
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition in presence of Km ATP by microplate reader based analysis
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 15 mins followed by substrate addition in presence of Km ATP by microplate reader based analysis
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 30 mins followed by substrate addition in presence of Km ATP by microplate reader based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition in presence of Km ATP by microplate reader based analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 90 mins followed by substrate addition in presence of Km ATP by microplate reader based analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 120 mins followed by substrate addition in presence of Km ATP by microplate reader based analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Binding affinity to FGFR2 (unknown origin) assessed as inhibition constant by HTRF method
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding affinity to FGFR3 (unknown origin) assessed as inhibition constant by HTRF method
Measurement: Ki = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of wild type human partial length FLT1 (R781 to F1239) expressed in mammalian expression system by Kinome scan method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system by Kinome scan method
Measurement: IC50 = 1602 nM (pChEMBL 5.789999961853027)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of wild type human partial length Aurora C (E122 to K401 residues) expressed in mammalian expression system by Kinome scan method
Measurement: IC50 = 4818 nM (pChEMBL 5.320000171661377)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild type human partial length KDR (R787 to P1253 residues) expressed in mammalian expression system by Kinome scan method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): Cc1cc(N2C[C@H]3C[C@@H]2CO3)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: GMDYVESEOFWPNE-QZTJIDSGSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.47, ALogP 3.22, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): O=C(O)C[C@H](CN1CC(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: SUXIWFXAWBYXMV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 464.61, ALogP 3.4, HBA 6, HBD 2, PSA 77.93, QED 0.59
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3ccccc3F)ccc2n1
InChIKey: JGTRHUKCHHVVSS-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 < 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 454.43, ALogP 5.21, HBA 4, HBD 1, PSA 72.11, QED 0.42
Compound (SMILES): Nc1nc2cnc(C(=O)N3CCC(F)(F)C[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: SJSVRNMKWGAHOI-LJQANCHMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.42, ALogP 4.87, HBA 5, HBD 1, PSA 81.34, QED 0.53
Compound (SMILES): CCc1cnc(-c2c(OC)ncnc2C2CC2)nc1N1CCOCC1c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIKey: WIPLQUJHXIPARN-UHFFFAOYSA-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 = 400.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 593.65, ALogP 6.42, HBA 9, HBD 0, PSA 91.08, QED 0.23
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)C4CCCCC4)ccc3C2=O)C(=O)N1
InChIKey: XOQKZQJWZWHWDF-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.42, ALogP 1.97, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(OCc2ccc(F)cc2)ccc1N
InChIKey: NRIDOCXRJDVZDP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 274.3, ALogP 2.95, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: NPMSWTFUUZVQMC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 744.43 nM (pChEMBL 6.130000114440918)
Descriptors: MW 637.74, ALogP 5.15, HBA 10, HBD 3, PSA 153.12, QED 0.16
Compound (SMILES): Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: BFEBTMFPRJPBTK-LJQANCHMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CC(C(=O)O)C1
InChIKey: JLPQUKGDHVVFAW-RPWUZVMVSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.53, ALogP 4.85, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): CC(=O)Nc1nc(OCc2ccncc2)ccc1N
InChIKey: XVQFCXVFIUJEMF-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 35260 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.28, ALogP 1.6, HBA 5, HBD 2, PSA 90.13, QED 0.87
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): COc1cccc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1I
InChIKey: RCLXDNLYLAMCCF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 585.43, ALogP 4.81, HBA 5, HBD 2, PSA 74.69, QED 0.39
Compound (SMILES): Nc1ccc(OCc2ccc(F)cc2)nc1N1CCCC1=O
InChIKey: IOEQEKMLUWVQIX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.32, ALogP 2.51, HBA 4, HBD 1, PSA 68.45, QED 0.94
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CCCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XUSWJQHRAIDRLJ-JMYJPSAUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.65, ALogP 4.57, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): O=C1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)N1[C@H]1C[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: BMQFMRJXGZBMIX-SCWSEQNSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 468.58, ALogP 2.26, HBA 6, HBD 2, PSA 108.47, QED 0.6
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2ccccc2)CC1
InChIKey: QKILNLBPJAYAMH-JOCHJYFZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.56, ALogP 3.03, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OEMIRVILHWEQEA-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 676.85, ALogP 7.08, HBA 9, HBD 1, PSA 133.27, QED 0.24
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: DEQIXSVKAIXQDY-VNSGOYEMSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1004.1
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)cc21
InChIKey: CGASSILIYQKJBS-UHFFFAOYSA-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 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 436.54, ALogP 3.45, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: XCDWPRXBEINKQZ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 424.73 nM (pChEMBL 6.369999885559082)
Descriptors: MW 621.7, ALogP 4.32, HBA 10, HBD 2, PSA 144.33, QED 0.26
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: OPKYPVBHVKLZCN-UMSFTDKQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 811.81, ALogP 5.12, HBA 10, HBD 8, PSA 279.14, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: XHFMAWKVKSEQSG-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.4, ALogP 2.01, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(N)=O)cc13
InChIKey: KTMWGCFRTKWYQF-HFTRVMKXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
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 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.4, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)C3(CC3)CNC4=O)n2)CC1
InChIKey: BBBMJMHPVDTHFL-IYARVYRRSA-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 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.55, ALogP 2.88, HBA 6, HBD 3, PSA 88.17, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: DXMFUKRJSIEAGU-QHCPKHFHSA-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 562.98, ALogP 4.63, HBA 5, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): C=CC(=O)N(c1cc(OC)ccc1Cl)c1c(C#N)cnc2cc(OCCCN3CCOCC3)c(OC)cc12
InChIKey: PCJMGIAVCFIXGB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 537.02, ALogP 4.73, HBA 8, HBD 0, PSA 97.15, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CC4)CC3)nc2n1C1CCCC1
InChIKey: UONJIJNAQUHOLY-IYARVYRRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.57, ALogP 3.72, HBA 6, HBD 2, PSA 75.08, QED 0.76
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1ccnc(C2CC2)c1
InChIKey: KUWLFICUWHJRFH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 470.56, ALogP 4.47, HBA 5, HBD 2, PSA 78.35, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIKey: JNWUWGYSAITSDH-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.49, ALogP 4.01, HBA 8, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: RHNZKZYSNDJWQK-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 722.92, ALogP 9.28, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): Cc1cc(N)nc2ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)cc12
InChIKey: OHYNTMOKPDTVSO-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 < 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): COC(=O)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: AXYYHRLMAXYENQ-AYBZRNKSSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
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 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 299.41, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC1=CC[C@]2(C(C)C)CC1[C@H](c1ccc(C)cc1)N2
InChIKey: ZXAFXDGYJIQKRE-UQJFVLDMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 255.41, ALogP 4.39, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-YJBOKZPZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: FWTATWNLAUMDOB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF assay
Measurement: IC50 = 219.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 905.38, ALogP 6.22, HBA 13, HBD 3, PSA 190.44, QED 0.05
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@@H]3c3ccc(Cl)cc3)cc2c2c1COC2
InChIKey: AKIDXVRAUWCVII-HXUWFJFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 409.87, ALogP 3.71, HBA 5, HBD 1, PSA 77.68, QED 0.7
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4CCCC4C3)nc2OCC(F)(F)F)c1
InChIKey: QCRVFLIWHCQLAS-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 463.5, ALogP 4.51, HBA 5, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): COc1cc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-TZIWHRDSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CCCC[C@@H]1C(=O)O
InChIKey: QKMPCXJHPHDGNU-CMTIAEDTSA-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 = 20870 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.59, ALogP 5.78, HBA 4, HBD 1, PSA 62.66, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: DVJDPESBNCMWID-QHCPKHFHSA-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 = 56.04 nM (pChEMBL 7.25)
Descriptors: MW 577, ALogP 5.93, HBA 5, HBD 3, PSA 109.42, QED 0.31
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: UMISABUUKWSDMB-QHCPKHFHSA-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 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 562.98, ALogP 4.63, HBA 5, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@@H](N)CC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC3=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N2)NC1=O
InChIKey: KUWAJCUAVPNLIT-BMZINLFZSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1811.05
Compound (SMILES): Nc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: TUZKOWGCLGTMNB-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 = 193.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 286.38, ALogP 4.21, HBA 2, HBD 2, PSA 38.05, QED 0.69
Compound (SMILES): CCc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: QRIVZQREFRDFNV-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.4, ALogP 3.6, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCOc1cccc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: ZDPUCUWMZQRLNM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.56, ALogP 4.6, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: BSVAHMONVXJWOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 748.87, ALogP 3.34, HBA 14, HBD 2, PSA 175.64, QED 0.09
Compound (SMILES): CCc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: XTANUSAPYBBGOF-NEWSRXKRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
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 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.43, ALogP 3.94, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cncc(-c2cn(C3(c4ccc(N5CCC[C@@H](NCC6CCC6)C5)nn4)CC3)nn2)c1
InChIKey: BFWHYXNVYGZOGN-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.59, ALogP 3.03, HBA 9, HBD 1, PSA 93.88, QED 0.55
Compound (SMILES): COc1cc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1Cl
InChIKey: XQQLWTBGPIHYDA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 493.98, ALogP 4.86, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2sc(C)cc2n1
InChIKey: IYANSKMRPKOJKP-UHFFFAOYSA-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 = 488.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 635.72, ALogP 7.38, HBA 10, HBD 0, PSA 91.08, QED 0.18
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-KQZWIPHESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCC2CCCCC2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: TWKXJADFJPVJOZ-GJDOKZOISA-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 532.12, ALogP 8.11, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(OCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)cn2)C(C)(C)C)cc1
InChIKey: REGUQEGXHQZVLK-PDUNVWSESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1010.11
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3ccccc3F)ccc2n1
InChIKey: JGTRHUKCHHVVSS-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.43, ALogP 5.21, HBA 4, HBD 1, PSA 72.11, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(F)c3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SAZIBXZQJWIOKY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 604.15, ALogP 5.4, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to Integrin alphaVbeta1 (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CCCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XUSWJQHRAIDRLJ-JMYJPSAUSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.65, ALogP 4.57, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2ccccc2)CC1
InChIKey: QKILNLBPJAYAMH-JOCHJYFZSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 436.56, ALogP 3.03, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OEMIRVILHWEQEA-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 676.85, ALogP 7.08, HBA 9, HBD 1, PSA 133.27, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CC4)CC3)nc2n1C1CCCC1
InChIKey: UONJIJNAQUHOLY-IYARVYRRSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.57, ALogP 3.72, HBA 6, HBD 2, PSA 75.08, QED 0.76
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: RHNZKZYSNDJWQK-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 722.92, ALogP 9.28, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): Cc1cc(N)nc2ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)cc12
InChIKey: OHYNTMOKPDTVSO-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-YJBOKZPZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): COc1cc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-GOSISDBHSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alphaVbeta1 in human A549 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-TZIWHRDSSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])[S+]([O-])c1ccccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIKey: AMMOSDRENOSFIO-QCCORQSASA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 572.14, ALogP 4.88, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: BSVAHMONVXJWOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 748.87, ALogP 3.34, HBA 14, HBD 2, PSA 175.64, QED 0.09
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)cc1
InChIKey: KBFQADVNQGYUNI-JIJIMACASA-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 921.14, ALogP 4.84, HBA 13, HBD 6, PSA 221.8, QED 0.04
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alphaVbeta3 (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CCCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XUSWJQHRAIDRLJ-JMYJPSAUSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 493.65, ALogP 4.57, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OEMIRVILHWEQEA-OYRHEFFESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 676.85, ALogP 7.08, HBA 9, HBD 1, PSA 133.27, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CC4)CC3)nc2n1C1CCCC1
InChIKey: UONJIJNAQUHOLY-IYARVYRRSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 410.57, ALogP 3.72, HBA 6, HBD 2, PSA 75.08, QED 0.76
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: RHNZKZYSNDJWQK-WMPKNSHKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 722.92, ALogP 9.28, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-YJBOKZPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85