lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc3ccccc3nc2c1
InChIKey: OPRPTWWUMRGFMA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): COc1cc2nc3ccccc3nc2cc1OC
InChIKey: YQIADNJBCIVZAI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 240.26, ALogP 2.8, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cc(Br)c2nc3ccccc3nc2c1
InChIKey: NDZRJAGSISJODU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 304.1, ALogP 3.45, HBA 4, HBD 0, PSA 68.92, QED 0.39
Compound (SMILES): COc1ccc(OC)c2nc3ccccc3nc12
InChIKey: XSNGJHHLSHMCND-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.26, ALogP 2.8, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): COc1cc(Br)cc2nc3cc(C)c(C)cc3nc12
InChIKey: JZWLMGCYOWLKCY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 317.19, ALogP 4.17, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): COc1cccc2nc3cc(Cl)c(Cl)cc3nc12
InChIKey: BVFHCBPUTZGVIY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 279.13, ALogP 4.1, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): COc1ccc(Br)c2nc3cc(C)c(C)cc3nc12
InChIKey: LIGRRYJVNIHWRV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.19, ALogP 4.17, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): COc1cc(Br)c(Br)c2nc3cc(C)c(C)cc3nc12
InChIKey: HPOJFIQNVXUHDL-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.08, ALogP 4.93, HBA 3, HBD 0, PSA 35.01, QED 0.55
Compound (SMILES): Oc1cccc2nc3cc(Cl)c(Cl)cc3nc12
InChIKey: CCHVJTHNRIENCA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 265.1, ALogP 3.8, HBA 3, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): COc1cccc2nc3cc4ccccc4cc3nc12
InChIKey: KRFXVKZYAKMTKX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 260.3, ALogP 3.94, HBA 3, HBD 0, PSA 35.01, QED 0.49
Compound (SMILES): c1ccc2cc3nc4ccccc4nc3cc2c1
InChIKey: NGGAOVMKLWBCHL-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.27, ALogP 3.94, HBA 2, HBD 0, PSA 25.78, QED 0.43
Compound (SMILES): Cc1nc2c(Br)cc(Br)c(O)c2nc1C
InChIKey: NZJMPRWFAYDJQK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 332, ALogP 3.48, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): Clc1nc(Cl)nc(NCc2ccc(CNc3nc(Cl)nc(Cl)n3)cc2)n1
InChIKey: QHLVKGXPXXTREO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.1, ALogP 3.89, HBA 8, HBD 2, PSA 101.4, QED 0.61
Compound (SMILES): c1ccc(NCc2ccc(CNc3ncccn3)cc2)cc1
InChIKey: CSOMGVRYWMTYFA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 290.37, ALogP 3.7, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): Fc1ccccc1NCc1ccc(CNc2ncccn2)cc1
InChIKey: HPHDRMKEPZHCGS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.36, ALogP 3.84, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): c1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1
InChIKey: ZSHZNJGIOQBAML-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 291.36, ALogP 3.1, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): Fc1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1
InChIKey: QARBUQTYFTUULW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 309.35, ALogP 3.23, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): Fc1cccc(NCc2ccc(CNc3ncccn3)cc2)n1
InChIKey: KDLZUFWRBSILHT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 309.35, ALogP 3.23, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): Cn1c(C(=O)Cc2cccnc2)cc2cc(F)ccc21
InChIKey: MSCYXXOWMADGPE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Competitive inhibition of histidine-tagged human recombinant IDO expressed in bacterial strain BL21 AI using L-Trptophan as substrate measured at 490 nm wavelength after 6 min by colorimetric assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 268.29, ALogP 3.14, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(O)cc1
InChIKey: NXQMUQUVSNFBIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 255.32, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(O)cc2)cc1
InChIKey: RYMRPANRHFXAQB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.58, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): Clc1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1
InChIKey: SFMWCQXIDYVTJY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.8, ALogP 3.75, HBA 5, HBD 2, PSA 62.73, QED 0.72
Compound (SMILES): Clc1cccc(NCc2ccc(CNc3ncccn3)cc2)n1
InChIKey: GLJSDECQQUMRIC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 325.8, ALogP 3.75, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1
InChIKey: HKDAUWBQNJQYOP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 562.57, ALogP 3.44, HBA 9, HBD 2, PSA 108.4, QED 0.27
Compound (SMILES): Fc1nccc(NCc2ccc(CNc3ccnc(F)n3)cc2)n1
InChIKey: ZDXKEURYGUEZLY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.33, ALogP 2.77, HBA 6, HBD 2, PSA 75.62, QED 0.68
Compound (SMILES): Fc1cnc(Cl)nc1NCc1ccc(CNc2ccnc(NCCN3CCOCC3)n2)cc1
InChIKey: GYIWMFHGPQGUIL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.96, ALogP 3.03, HBA 9, HBD 3, PSA 100.12, QED 0.38
Compound (SMILES): O=c1[nH]c2ccccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: XMGQVPLICUTKFM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 294.23, ALogP 3.04, HBA 3, HBD 2, PSA 58.02, QED 0.72
Compound (SMILES): O=c1[nH]c2ccccc2n1-c1ccc(O)cc1O
InChIKey: VCZFDVVMKKLXAN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 242.23, ALogP 1.73, HBA 4, HBD 3, PSA 78.25, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1-c1cc(O)ccc1O
InChIKey: YQNAPFSOVYPMMG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 242.23, ALogP 1.73, HBA 4, HBD 3, PSA 78.25, QED 0.57
Compound (SMILES): O=c1[nH]c2ccccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: YQKSVSCZCPUFSO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 276.68, ALogP 2.38, HBA 4, HBD 3, PSA 78.25, QED 0.64
Compound (SMILES): O=c1[nH]c2ccccc2n1-c1cc(O)c(Cl)cc1O
InChIKey: MOXWHTCHMITCHL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.68, ALogP 2.38, HBA 4, HBD 3, PSA 78.25, QED 0.6
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: UGUVGLVHRPLWRS-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.34, ALogP 2.36, HBA 6, HBD 2, PSA 81.18, QED 0.84
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QKACFWBQLNCAPU-XGICHPGQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.32, ALogP 2.08, HBA 7, HBD 2, PSA 90.41, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DZVXEFRGRDZOSG-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.35, ALogP 2.13, HBA 7, HBD 2, PSA 90.41, QED 0.79
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-JYRVWZFOSA-N
Target: Protein VAC14 homolog (SINGLE PROTEIN), Mus musculus
UniProt: Q80WQ2
Assay: Binding affinity to VAC14 in mouse brain homogenate after 3 hrs by competition affinity chromatographic analysis
Measurement: Kd = 15265 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc2c(c1)CO[B-](O)(O)O2
InChIKey: KEPNRAVYJABDMX-NSHDSACASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human adrenergic beta2 receptor by radioligand binding assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 282.13
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: VNSQNNPGGZXQAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.44, ALogP 3.57, HBA 4, HBD 1, PSA 50.26, QED 0.68
Compound (SMILES): O=C(COc1ccc2cc(O)ccc2c1)Nc1ccccc1C(=O)O
InChIKey: FPTAJBHYDCJVQF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.33, ALogP 3.26, HBA 4, HBD 3, PSA 95.86, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IWEGVYCMWNRHRJ-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 842.01, ALogP -0.99, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NZQNAWMWYLJVEQ-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 842.01, ALogP -0.85, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GDRXVOHKHQJQLQ-BRBDGUISSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 842.01, ALogP -0.99, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YORYCADYFZJBIP-YVZSYSLCSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 842.01, ALogP -0.99, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NSFNRPYGMJRCFL-XOSLRORVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 827.99, ALogP -1.38, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SQAFYGAWIMWUON-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 827.99, ALogP -1.24, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BLPGOOVQJIDZLB-ZTTXAYQISA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 813.96, ALogP -1.63, HBA 9, HBD 11, PSA 305.61, QED 0.03
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: IEJKFYIVTNQIEA-NOOLENRPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 504.68, ALogP 3.56, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ICZPJFGVMHFQHA-CAVYSCNFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 512.65, ALogP 3.22, HBA 4, HBD 3, PSA 90.54, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: SOWOWEPRDWOROA-VJBMBRPKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.61, ALogP 2.63, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: SOWOWEPRDWOROA-OIBXWCBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 29880 nM (pChEMBL 4.53000020980835)
Descriptors: MW 464.61, ALogP 2.63, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@@H]21.Cl
InChIKey: IZIZKGZAEABSET-IEUZAGAGSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 158.63, ALogP 0.99, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)nc3)CC2)c1
InChIKey: ITVKOVUYAWRKNF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 2.07, HBA 6, HBD 1, PSA 91.14, QED 0.92
Compound (SMILES): COc1ccnc(CSc2nc3cccnc3[nH]2)c1
InChIKey: BZRKCTWXNVTJAY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 272.33, ALogP 2.65, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COc1ccnc(CSc2nc3ccncc3[nH]2)c1
InChIKey: JACIDUBNAYTNAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.33, ALogP 2.65, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccc2O)nc(N2Cc3ccc(F)cc3C2)n1
InChIKey: PVDILSXPBZQZOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 323.33, ALogP 2.49, HBA 6, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3nc(N)nc(-c4ccccc4O)n3)c2)CC1
InChIKey: SENKKHIKGQSFKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.45, ALogP 1.88, HBA 7, HBD 2, PSA 108.47, QED 0.7
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2OC)C2CCOC(C)(C)C2)C(=O)c2ccco2)cc1
InChIKey: IBRKOWZDJXRAHJ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Uncompetitive inhibition of human recombinant C-terminal His6-tagged ICMT using 10 times Km of S-adenosylmethionine as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.63, ALogP 6.32, HBA 5, HBD 0, PSA 61.14, QED 0.33
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): NCc1sc2cc(C#Cc3ccc4c(c3)CNCC4)ccc2c1Cl
InChIKey: YUCPZSNUILZADE-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of ASIC1a
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.89, ALogP 4.06, HBA 3, HBD 2, PSA 38.05, QED 0.65
Compound (SMILES): Nc1nccc(-c2cc(N3CCC(=O)CC3)ccc2O)n1
InChIKey: BWKFSWJSUFOXLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 1.6, HBA 6, HBD 2, PSA 92.34, QED 0.87
Compound (SMILES): Nc1nccc(-c2cc(N3CCC(O)CC3)ccc2O)n1
InChIKey: KEDOBGISUFYCKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.34, ALogP 1.39, HBA 6, HBD 3, PSA 95.5, QED 0.77
Compound (SMILES): Nc1nccc(-c2cc(N3CCC(O)C3)ccc2O)n1
InChIKey: WYVKLTXZXWGGHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 272.31, ALogP 1, HBA 6, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): Nc1nccc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1
InChIKey: YZUCJGXJSJSVQK-STQMWFEESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 288.31, ALogP -0.03, HBA 7, HBD 4, PSA 115.73, QED 0.61
Compound (SMILES): Cc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: TVOSCVSFFYTFBC-KBPBESRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 302.33, ALogP 0.28, HBA 7, HBD 4, PSA 115.73, QED 0.63
Compound (SMILES): CCc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: UFDKTUULSMNAME-GJZGRUSLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.36, ALogP 0.54, HBA 7, HBD 4, PSA 115.73, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: VIUGBRHEHAGOFV-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 330.39, ALogP 1.1, HBA 7, HBD 4, PSA 115.73, QED 0.67
Compound (SMILES): CCCCCCc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: KUQKNRWKCUBLRL-OALUTQOASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.47, ALogP 2.1, HBA 7, HBD 4, PSA 115.73, QED 0.55
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CC2)n1
InChIKey: OLIVJVDLZHPMAS-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 0.85, HBA 7, HBD 4, PSA 115.73, QED 0.66
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCCC2)n1
InChIKey: IOCPGDFUHJLQTO-ROUUACIJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 356.43, ALogP 1.63, HBA 7, HBD 4, PSA 115.73, QED 0.66
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCCCC2)n1
InChIKey: NMLLDEVPZUKFBQ-OALUTQOASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.45, ALogP 2.02, HBA 7, HBD 4, PSA 115.73, QED 0.65
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCCCCC2)n1
InChIKey: CIBIVMWDVTYWNT-PMACEKPBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.48, ALogP 2.41, HBA 7, HBD 4, PSA 115.73, QED 0.6
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCCNC2)n1
InChIKey: UIUYDZQKYIIPIT-AZOLZQDUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.44, ALogP 0.44, HBA 8, HBD 5, PSA 127.76, QED 0.53
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CCNCC2)n1
InChIKey: OXUJEFSIVFXBIB-ROUUACIJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.44, ALogP 0.44, HBA 8, HBD 5, PSA 127.76, QED 0.53
Compound (SMILES): CN(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1
InChIKey: JOVKKVDNLDKENF-KBPBESRZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.38, ALogP 0.04, HBA 8, HBD 4, PSA 118.97, QED 0.62
Compound (SMILES): Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(N2CCOCC2)n1
InChIKey: ACXOEEATUCCUJW-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.41, ALogP -0.19, HBA 9, HBD 4, PSA 128.2, QED 0.58
Compound (SMILES): CN1CCN(c2cc(-c3cc(N4C[C@H](O)[C@@H](O)C4)ccc3O)nc(N)n2)CC1
InChIKey: JBYQAIUKYVTEFI-IRXDYDNUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.46, ALogP -0.28, HBA 9, HBD 4, PSA 122.21, QED 0.56
Compound (SMILES): Nc1nc(NCCN2CCOCC2)cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1
InChIKey: JZXFOFIIRIBORV-ROUUACIJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.48, ALogP -0.28, HBA 10, HBD 5, PSA 140.23, QED 0.43
Compound (SMILES): Nc1nc(NC2CCCC2)cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1
InChIKey: HSEUQWUJSFQRHV-IRXDYDNUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in presence of 100 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.44, ALogP 1.33, HBA 8, HBD 5, PSA 127.76, QED 0.54
Compound (SMILES): Nc1nc(NC2CCCCC2)cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)n1
InChIKey: FDEXXQUKUXAVRQ-ROUUACIJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in presence of 100 uM ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.47, ALogP 1.72, HBA 8, HBD 5, PSA 127.76, QED 0.54
Compound (SMILES): COc1ccnc(CSC)c1
InChIKey: RNNQKEBHFREBQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 169.25, ALogP 1.95, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1cnc(CSC)cc1OC
InChIKey: IRHJIKNWYWYPQQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.28, ALogP 1.96, HBA 4, HBD 0, PSA 31.35, QED 0.74
Compound (SMILES): COc1ccnc(CSC)c1OC
InChIKey: KRXULBYKKCMJCN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.28, ALogP 1.96, HBA 4, HBD 0, PSA 31.35, QED 0.74
Compound (SMILES): COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1
InChIKey: NCNCDRDHFQNSFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 333.19, ALogP 2.91, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): COc1ccnc(CCc2nc3ccc(OC)nc3[nH]2)c1
InChIKey: POSBZSBKZBXTNF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 2.16, HBA 5, HBD 1, PSA 72.92, QED 0.78
Compound (SMILES): COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1
InChIKey: UFFMLXIMOZMLNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 268.32, ALogP 2.46, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COc1ccnc(CCc2nc3c(C)cc(C)nc3[nH]2)c1
InChIKey: WTIYHTZINRBDAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 2.76, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): COc1ccnc(CCc2nc3c(OC)ccnc3[nH]2)c1
InChIKey: CGHCMKDMEHMAFF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 284.32, ALogP 2.16, HBA 5, HBD 1, PSA 72.92, QED 0.78
Compound (SMILES): COc1ccnc(CCc2nc3c(OCCc4ccccc4)ccnc3[nH]2)c1
InChIKey: QNXDIRKAMJNSMJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.92, QED 0.51
Compound (SMILES): CCCCc1cnc2[nH]c(CCc3cc(OC)ccn3)nc2c1
InChIKey: XKSZROQVGSPHQO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 310.4, ALogP 3.49, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): COc1ccnc(CCc2nc3cc(-c4ccccc4)cnc3[nH]2)c1
InChIKey: RQQOXRLDELSYCF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 330.39, ALogP 3.81, HBA 4, HBD 1, PSA 63.69, QED 0.6