lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1nccs1)c(=O)n3C
InChIKey: ALRPJEJNHMJKFV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: PI3K p110beta/p85alpha (Human), Non-radioactive Assay: PI3K p110β/p85α (human) was incubated in an assay buffer comprising 10 μM phosphati-dylinositol 4,5-bisphosphate and MgATP (concentration as necessary). The reaction was initiated by addition of MgATP solution. After an incubation time of 30 min at room temperature, the reaction was stopped by addition of a solution consisting of EDTA and biotinylated phosphatidylinositol 3,4,5-trisphosphate. Finally, the detection buffer, consisting of a europium-labelled anti-GST monoclonal antibody, a GST-labelled GRP1 PH domain and streptavidin allophycocyanin, was added. The plate was read out via homogeneous time-resolved fluorescence (HTRF) and the corresponding signals were evaluated via the formula HTRF=10000×(Em665nm/Em620nm).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.44, ALogP 2.74, HBA 9, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)C(=O)NN5)cc2)CC1
InChIKey: ZLNVBIGZYRPQKY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested in kinase assays by Nanosyn (Santa Clara, Calif.) to determine their inhibitory effect on these CDKs. The assays were performed using microfluidic kinase detection technology (Caliper Assay Platform). The compounds were tested in 12-point dose-response format in singlicate at Km for ATP. Specifics of each assay are as described below:CDK1/Cyclin B1: Enzyme concentration: 0.08 nM; ATP concentration: 40 μM; Incubation time: 3 hr. CDK2/Cyclin A: Enzyme concentration: 0.1 nM; ATP concentration: 50 μM; Incubation time: 3 hr. CDK2/Cyclin E: Enzyme concentration: 0.15 nM; ATP concentration: 100 μM; Incubation time: 3 hr. CDK4/Cyclin D1: Enzyme concentration: 1 nM; ATP concentration: 200 μM; Incubation time: 3 hr. CDK6/Cyclin D3: Enzyme concentration: 2 nM; ATP concentration: 300 μM; Incubation time: 3 hr. CDK9/Cyclin T1: Enzyme concentration: 5 nM; ATP concentration: 10 μM; Incubation time: 17 hr.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 510.62, ALogP 2.23, HBA 9, HBD 3, PSA 124.49, QED 0.49
Compound (SMILES): COc1cc2ncc3c(c2cc1-c1cn(C)nc1C)n(-c1ncccc1F)c(=O)n3C
InChIKey: UWHOOEVIOOCFKF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: PI3K p110delta/p85alpha (Human), Non-radioactive Assay: PI3K p110δ/p85α (human) was incubated in an assay buffer comprising 10 μM phosphati-dylinositol 4,5-bisphosphate and MgATP (concentration as necessary). The reaction was initiated by addition of MgATP solution. After an incubation time of 30 min at room temperature, the reaction was stopped by addition of a solution consisting of EDTA and biotinylated phosphatidylinositol 3,4,5-trisphosphate. Finally, the detection buffer, consisting of a europium-labelled anti-GST monoclonal antibody, a GST-labelled GRP1 PH domain and streptavidin allophycocyanin, was added. The plate was read out via homogeneous time-resolved fluorescence (HTRF) and the corresponding signals were evaluated via the formula HTRF=10000×(Em665nm/Em620nm).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.43, ALogP 3.13, HBA 8, HBD 0, PSA 79.76, QED 0.45
Compound (SMILES): COc1cc2ncc3c(c2cc1-c1cn[nH]c1)n(-c1ncc(F)cc1F)c(=O)n3C
InChIKey: ZWATZHRXSDYKPV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: PI3K p110delta/p85alpha (Human), Non-radioactive Assay: PI3K p110δ/p85α (human) was incubated in an assay buffer comprising 10 μM phosphati-dylinositol 4,5-bisphosphate and MgATP (concentration as necessary). The reaction was initiated by addition of MgATP solution. After an incubation time of 30 min at room temperature, the reaction was stopped by addition of a solution consisting of EDTA and biotinylated phosphatidylinositol 3,4,5-trisphosphate. Finally, the detection buffer, consisting of a europium-labelled anti-GST monoclonal antibody, a GST-labelled GRP1 PH domain and streptavidin allophycocyanin, was added. The plate was read out via homogeneous time-resolved fluorescence (HTRF) and the corresponding signals were evaluated via the formula HTRF=10000×(Em665nm/Em620nm).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.37, ALogP 2.95, HBA 7, HBD 1, PSA 90.62, QED 0.5
Compound (SMILES): COc1cc2ncc3c(c2cc1-c1cnn(C)c1)n(-c1nccs1)c(=O)n3C
InChIKey: ALRPJEJNHMJKFV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: PI3K p110delta/p85alpha (Human), Non-radioactive Assay: PI3K p110δ/p85α (human) was incubated in an assay buffer comprising 10 μM phosphati-dylinositol 4,5-bisphosphate and MgATP (concentration as necessary). The reaction was initiated by addition of MgATP solution. After an incubation time of 30 min at room temperature, the reaction was stopped by addition of a solution consisting of EDTA and biotinylated phosphatidylinositol 3,4,5-trisphosphate. Finally, the detection buffer, consisting of a europium-labelled anti-GST monoclonal antibody, a GST-labelled GRP1 PH domain and streptavidin allophycocyanin, was added. The plate was read out via homogeneous time-resolved fluorescence (HTRF) and the corresponding signals were evaluated via the formula HTRF=10000×(Em665nm/Em620nm).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.44, ALogP 2.74, HBA 9, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)C(=O)NN5)cc2)CC1
InChIKey: ZLNVBIGZYRPQKY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: CDK Inhibition In Vitro Assay: Selected compounds disclosed herein were tested in kinase assays by Nanosyn (Santa Clara, Calif.) to determine their inhibitory effect on these CDKs. The assays were performed using microfluidic kinase detection technology (Caliper Assay Platform). The compounds were tested in 12-point dose-response format in singlicate at Km for ATP. Specifics of each assay are as described below:CDK1/Cyclin B1: Enzyme concentration: 0.08 nM; ATP concentration: 40 μM; Incubation time: 3 hr. CDK2/Cyclin A: Enzyme concentration: 0.1 nM; ATP concentration: 50 μM; Incubation time: 3 hr. CDK2/Cyclin E: Enzyme concentration: 0.15 nM; ATP concentration: 100 μM; Incubation time: 3 hr. CDK4/Cyclin D1: Enzyme concentration: 1 nM; ATP concentration: 200 μM; Incubation time: 3 hr. CDK6/Cyclin D3: Enzyme concentration: 2 nM; ATP concentration: 300 μM; Incubation time: 3 hr. CDK9/Cyclin T1: Enzyme concentration: 5 nM; ATP concentration: 10 μM; Incubation time: 17 hr.
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.62, ALogP 2.23, HBA 9, HBD 3, PSA 124.49, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1
InChIKey: KQVBPBWJTADBHJ-FYWRMAATSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 517.68, ALogP 6.07, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): COc1ccc(CN(C)c2cnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIKey: BADDOTAOJQDNBN-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.48, ALogP 5.46, HBA 4, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](CC(C)C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IUYYSXCGGXBBGN-QLHLTZOJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 452.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 599.73, ALogP 5.44, HBA 7, HBD 3, PSA 136.82, QED 0.16
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C2CC(N)C2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIKey: XICQXKGJBCDMGD-XFKHWHGFSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 620.71, ALogP 1.08, HBA 10, HBD 4, PSA 174.21, QED 0.34
Compound (SMILES): COC1CCC2(CC1)c1ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc1CN2C
InChIKey: BTIUVJOHYJNMBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 512.59, ALogP 4.75, HBA 7, HBD 2, PSA 83.79, QED 0.41
Compound (SMILES): O=C(O)[C@H]1CC[C@H]1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: VJCQRSHVXSUNKJ-BDAKNGLRSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.34, ALogP 3.14, HBA 4, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(-n2cc(C(F)(F)F)cn2)c(C(F)(F)F)c1
InChIKey: AYUXVBYIMHDOMA-ZETCQYMHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.26, ALogP 3.74, HBA 5, HBD 1, PSA 68.51, QED 0.79
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(C4(C(F)(F)F)CC4)cn23)n1
InChIKey: RTXQWQORYQXTRG-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.4, ALogP 3.71, HBA 5, HBD 2, PSA 54.25, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc32)cc1
InChIKey: PFRBTWXJDQSYFN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.51, ALogP 4.28, HBA 9, HBD 2, PSA 133.73, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CNC4C=CC=CC34)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C2=O)cc1)C(C)C
InChIKey: SEXBQMSSMKYLTP-ZHKGIVSDSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human PC-3 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 2911.51
Compound (SMILES): Cc1ccc(-c2cn3cccc(C)c3n2)cc1S(=O)(=O)N1CCNCC1
InChIKey: VEQQFFCWFKIQSW-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of QR2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.48, ALogP 2.21, HBA 5, HBD 1, PSA 66.71, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](CC)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: YZYHMGHWJJCRHB-BZKCWWETSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 6510.3 nM (pChEMBL 5.190000057220459)
Descriptors: MW 571.67, ALogP 4.81, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): O=C(Nc1nc(-c2cc(F)c(F)cc2F)cs1)[C@H]1C[C@H]1C(=O)O
InChIKey: XIWXAQOZBPKWPT-NTSWFWBYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.3, ALogP 2.89, HBA 4, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): CN(C)C1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: JEZBYQVEVLGPRT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 462.55, ALogP 2.92, HBA 8, HBD 4, PSA 127.84, QED 0.44
Compound (SMILES): C#CCN(C)Cc1cccc(NC(=O)c2cc(C(C)C)c(O)cc2O)c1
InChIKey: KUYQBJWORLPWDS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 352.43, ALogP 3.54, HBA 4, HBD 3, PSA 72.8, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCNNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: HLVPFWCNBXWATE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.69, ALogP 7.7, HBA 2, HBD 2, PSA 41.13, QED 0.2
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2Cc3ccccc3C2)c(Cl)c1Cl
InChIKey: KBGSZMLZJAEWRM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.32, ALogP 3.67, HBA 6, HBD 3, PSA 111.7, QED 0.42
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(=O)NCCc1cc(O)c(O)cc1I)OC(=O)Cc1ccccc1
InChIKey: YDLKVNHDXOZDNQ-HSLDPJAASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 735.7, ALogP 7.71, HBA 7, HBD 3, PSA 122.16, QED 0.04
Compound (SMILES): COc1ccc(CCNc2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2C(N)=O)cc1
InChIKey: LTTVZXPTISOEGY-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.38, ALogP 0.28, HBA 7, HBD 4, PSA 155.85, QED 0.46
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YQOHIRTUWMHQEU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 540.84, ALogP 8, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): C[C@H]1C[C@@H](Nc2cccc(-c3cnc4ccc(C(F)F)cn34)n2)CN1
InChIKey: HZTTZLKMUYCZIG-WCQYABFASA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 343.38, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): O=C1CCC(N2Cc3cc(CNC(=O)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIKey: ZKKBMXPIWFMOKF-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
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 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.39, ALogP 1.52, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): Cc1ccc(CCCCn2ccc(=O)c(O)c2)cc1
InChIKey: SUBPHKKETPBNIO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver S-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 4806 nM (pChEMBL 5.320000171661377)
Descriptors: MW 257.33, ALogP 2.89, HBA 3, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): NC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1c[nH]c2ccccc12
InChIKey: FDRFEVWPCORICD-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 52.33 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.39, ALogP 0.75, HBA 6, HBD 5, PSA 162.41, QED 0.33
Compound (SMILES): C=CCNC(=O)COC(=O)CCCCCCCCCCC
InChIKey: QBAYWANIGKCZMU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 297.44, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.3
Compound (SMILES): O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBJRBWYCESJCFJ-MNOVXSKESA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.37, ALogP 3.69, HBA 4, HBD 2, PSA 79.29, QED 0.81
Compound (SMILES): O=C1CCC(c2ccc(N3CCOCC3)cc2)=NN1
InChIKey: LHRUACHNNLJVOE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.31, ALogP 1.14, HBA 4, HBD 1, PSA 53.93, QED 0.87
Compound (SMILES): CC1(C)CCCC[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C4(C)C)C(=O)N2
InChIKey: QATGGCSZDOLZDB-HTOQQRHYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.6, ALogP 2.02, HBA 5, HBD 3, PSA 131.4, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: LTAIWINFHUGBTP-VPOGTEGPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 494.54, ALogP 2.71, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): C=CCNC(=O)COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)Cc1ccccc1
InChIKey: WJCYMWIEKSEYOW-MLOHQQTDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 513.72, ALogP 6.63, HBA 5, HBD 1, PSA 81.7, QED 0.11
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2N2CCCC(CN)C2)c(Cl)c1Cl.Cl
InChIKey: WNULMFZKUJCTMI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 449.35, ALogP 3.24, HBA 6, HBD 4, PSA 128.61, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc(Cl)cc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: IOWKTPSRLYFUJR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) incubated for 30 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 441.9, ALogP 4.01, HBA 5, HBD 2, PSA 101.15, QED 0.49
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCCC(CN)C2)c(Cl)c1Cl.Cl
InChIKey: WPMGXFSICJZQQG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 465.34, ALogP 3.4, HBA 6, HBD 4, PSA 133.04, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc3nc(N4CCOCC4)n(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: HADKILACXYAYGP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.51, ALogP 3.6, HBA 6, HBD 0, PSA 52.29, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@@H]3[C@H](C(=O)O)[C@@H]4C=C[C@H]3C4)n2)c(OC)c1
InChIKey: WGDKYDRBBAYRBH-SKZFOKARSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.46, ALogP 3.29, HBA 6, HBD 2, PSA 97.75, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIKey: RIVMTRITAVCXHN-WUEYEGCSSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: TYMMECLOBXZZEK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 540.84, ALogP 8, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): O=C(NO)c1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: VDBWUDCIXDODGI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full-length human recombinant HDAC8
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.4, ALogP 4.33, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: NOYBNJLWSWZRPL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 561.66, ALogP 4.35, HBA 7, HBD 3, PSA 124.52, QED 0.44
Compound (SMILES): O=C(NC1CC(c2cccc(Cl)c2)C1O)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: HMSMRMXJYKNIPR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKal using Acetyl-K- P-R-AFC as fluorogenic substrate by fluorescence based spectrofluorometric analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.98, ALogP 3.44, HBA 6, HBD 2, PSA 89.15, QED 0.42
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)CCCCCCCCNC(=O)c6ccc(O[C@H]7CC[C@H](NC(=O)Nc8ccc(OC(F)(F)F)cc8)CC7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: MOQMDQNVGXKCGH-PRCONFNSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1015.14
Compound (SMILES): C=C1C(=O)[C@]23[C@H](OC(=O)Nc4ccccc4Cl)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIKey: RMSASMRKIPVRIG-BTBSWCNLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 88.57 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.99, ALogP 4.09, HBA 6, HBD 3, PSA 105.09, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCC(=O)NCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: XEXJNNFLPJPLPP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 859.94, ALogP 2.78, HBA 15, HBD 5, PSA 231.11, QED 0.06
Compound (SMILES): C=C1C(=O)[C@]23[C@H](OC(=O)Nc4cccc5ccccc45)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIKey: MHVQJWFTXOLEEG-GAVYIEFXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 74.95 nM (pChEMBL 7.119999885559082)
Descriptors: MW 515.61, ALogP 4.59, HBA 6, HBD 3, PSA 105.09, QED 0.4
Compound (SMILES): Cc1nc2ccc(-c3cc(C)c(=O)n(C)c3)cn2c1Cc1ccccc1
InChIKey: NLFFVHMMPFQPEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 343.43, ALogP 3.91, HBA 4, HBD 0, PSA 39.3, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc3nc(-c4cc(C)c(=O)n(C)c4)n(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: BAGCMAFJNHNZGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from GST-tagged BRD4 BD1 (unknown origin) incubated in dark for 3 hrs by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 450.54, ALogP 4.43, HBA 6, HBD 0, PSA 61.82, QED 0.41
Compound (SMILES): Cc1cc(C)nc(Nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)cc3c2nc(C)n3C)c1
InChIKey: CPTOSLXPRJCMKW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of TLR9 in HEK-Blue hTLR9 cells preincubated with compound for 60 mins followed by ODN2006 addition and measured after 22 hrs by inducible SEAP reporter gene based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.65, ALogP 5.83, HBA 6, HBD 1, PSA 49.22, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(C#Cc3ccc4oc(C)nc4c3)c(C(N)=O)c2N)cc1
InChIKey: IMULRSDYWAVKFX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 440.46, ALogP 2.59, HBA 7, HBD 3, PSA 142.06, QED 0.32
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of His-tag recombinant CHIKV nsP2 protease (1006 to 1326 residues) assessed as inhibition using QSY21-QLEDRAGAGIIETPRGL (Cy5)-NH2 peptide based substrate incubated for 1 hrs bty fluorescence assay
Measurement: IC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: DSYCAMRLASOQSU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.878 nM (pChEMBL 9.0600004196167)
Descriptors: MW 802.89, ALogP 3.67, HBA 14, HBD 4, PSA 202.01, QED 0.08
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: AZRVCERBAMDKDQ-NIKXELFSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 122.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 557.65, ALogP 4.42, HBA 7, HBD 3, PSA 136.82, QED 0.21
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: NOTPZVKOWTUJLF-RLVVEHDISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 568.5 nM (pChEMBL 6.25)
Descriptors: MW 482.53, ALogP 2.7, HBA 7, HBD 3, PSA 131.03, QED 0.19
Compound (SMILES): O=C(Nc1nc(-c2ccccc2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: QNBKZQMDSWQSJD-WVGQAWGZSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.39, ALogP 3.41, HBA 4, HBD 2, PSA 79.29, QED 0.82
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(F)c2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: USCABNUNYSZIBU-HYRRULHTSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 394.37, ALogP 3.69, HBA 4, HBD 2, PSA 79.29, QED 0.61
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOCCOCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: WCERGHMZDSGOSN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.654 nM (pChEMBL 9.180000305175781)
Descriptors: MW 876.97, ALogP 3.31, HBA 16, HBD 4, PSA 220.47, QED 0.06
Compound (SMILES): CCNC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1
InChIKey: IHUXSNYJDXEWGT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 380.41, ALogP 0.92, HBA 6, HBD 4, PSA 132.63, QED 0.48
Compound (SMILES): CC1(C)CNC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)COc1ccc(F)cc1F)C4(C)C)C(=O)N2
InChIKey: OLXWXSBNUXWOMG-ZDSIGDQXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.65, ALogP 0.37, HBA 7, HBD 4, PSA 169.73, QED 0.38
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of NanoLuc-fused FLT3 (unknown origin) transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: MRRVJYUMKYXNHN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 537.4, ALogP 4.28, HBA 7, HBD 3, PSA 136.56, QED 0.45
Compound (SMILES): CCOc1ccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1CO
InChIKey: XUNBNGCSHSXQRB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of TEAD4 (unknown origin) autopalmitoylation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.46, ALogP 4.69, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: OWNJDZDUSHPLEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 502.62, ALogP 3.84, HBA 8, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): O=C1CCC(N2Cc3ccc(N4CCN(CC5CCN(C(=O)CCCCCCCCNC(=O)c6ccc(O[C@H]7CC[C@H](NC(=O)Nc8ccc(OC(F)(F)F)cc8)CC7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: LDTPHQJXSXIGDL-IDNGAAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1001.16
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NC1CC1
InChIKey: RFKHSQGWXDFMFX-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.59, ALogP 5.85, HBA 3, HBD 1, PSA 55.4, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)C(C)(C)C)cc1
InChIKey: RZPYLYKBNHPZHX-ZJMRITFWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 992.13, ALogP 4.79, HBA 13, HBD 5, PSA 219.22, QED 0.08
Compound (SMILES): O=C(O)[C@@H]1[C@@H](C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)[C@H]2C=C[C@@H]1C2
InChIKey: RIVMTRITAVCXHN-QTGCHDBNSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])N(C)C(=O)OCc1ccccc1.[Na+]
InChIKey: XETJTFKFVLMYAU-XUXBAGFISA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by plate reader assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 499.59, ALogP 0.89, HBA 7, HBD 4, PSA 162.34, QED 0.33
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(=O)NCCO
InChIKey: MTYFTHBLICJJGQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 301.43, ALogP 2.56, HBA 4, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIKey: XXJDKOPXHSTEEV-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 381.36, ALogP 1.84, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: NQDSOWVOJSLWJB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 488.59, ALogP 3.45, HBA 8, HBD 4, PSA 127.84, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(N)=O)C(C)C
InChIKey: AGOSVICKHDIEQO-YOTICTQWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1258.51
Compound (SMILES): C[C@H](C[C@@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BPKVXVXMZMVKSV-GUBKEBJOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human Gal-fused LXRalpha expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 422.65, ALogP 6.69, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)n1cnc2oc(-c3ccccc3)c(-c3ccccc3)c2c1=N
InChIKey: NRLPLKWPHSVYHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 329.4, ALogP 5.02, HBA 4, HBD 1, PSA 54.81, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CC[C@H](N)C2)c(Cl)c1Cl.Cl
InChIKey: VBXJZZHWBCVZRS-FVGYRXGTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 437.29, ALogP 1.69, HBA 7, HBD 4, PSA 137.72, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2CCC[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: GYMSENSBXRRSEL-YIQAVPGSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 assessed as dissociation constant
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.65, ALogP 2.35, HBA 12, HBD 4, PSA 151.57, QED 0.25
Compound (SMILES): CC(C)NC(=O)CSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: CJWWEQKPUUBRFT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 595.51, ALogP 5.25, HBA 7, HBD 2, PSA 110.16, QED 0.21
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(C3CCOC3)C43CCOCC3)c21
InChIKey: JOSQVVPANYFAQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 75.44 nM (pChEMBL 7.119999885559082)
Descriptors: MW 540.6, ALogP 4.13, HBA 8, HBD 2, PSA 93.02, QED 0.4
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccc(F)cc3)c(-c3cccs3)nn2)c(=O)[nH]1
InChIKey: NEBTVZSPWQERPE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 409.45, ALogP 3.04, HBA 6, HBD 3, PSA 103.53, QED 0.45
Compound (SMILES): COc1c(C)c(O)c(C=O)c(O)c1C(=O)[C@@H]1CC(CCC=C(C)C)=CC[C@H]1c1ccccc1
InChIKey: XLJIRBMYVUVTKC-FCHUYYIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli assessed as inhibition constant using p-nitrophenyl phosphate as substrate preincubated for 2 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.56, ALogP 6.28, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2ccccc2C(F)(F)F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: LVCOWVMGMSEKLC-WVGQAWGZSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.4, ALogP 4.29, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): C[C@H]1CCc2c1cc(C(=O)Nc1ccc(F)cc1)c1nncn21
InChIKey: DWDZCCPBMWDDFU-JTQLQIEISA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at C-terminal human AHR expressed in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 310.33, ALogP 3.17, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): COc1ccccc1C#Cc1c(-c2ccc(OCC(=O)NC3CC3)cc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: AHTOQJRRSQMZFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 497.5, ALogP 4.57, HBA 6, HBD 3, PSA 118.23, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(C#Cc3ccc4[nH]c(C)nc4c3)c(C(N)=O)c2N)cc1
InChIKey: UDDJFGXXGCPAOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 439.48, ALogP 2.32, HBA 6, HBD 4, PSA 144.71, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: WZXCWJPTXMEWHK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.542 nM (pChEMBL 8.8100004196167)
Descriptors: MW 873.03, ALogP 5.62, HBA 14, HBD 4, PSA 202.01, QED 0.05