lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCC(N)CC2)c(Cl)c1Cl.Cl
InChIKey: LZBCOBGMOWLYCR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.32, ALogP 2.08, HBA 7, HBD 4, PSA 137.72, QED 0.48
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCOCC2)c(Cl)c1Cl
InChIKey: DMHHPTIKBMNNIJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.27, ALogP 3.06, HBA 6, HBD 3, PSA 116.25, QED 0.58
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-RTBURBONSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): COC(=O)[C@H](CNC(=O)[C@H]1C[C@@H](CCc2ccc3c(n2)NCCC3)C1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: VOAKFWNXGPFWNJ-FJIJXJHWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 542.7, ALogP 2.96, HBA 7, HBD 3, PSA 126.49, QED 0.39
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: FTLRXYYBGKVSBQ-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 758.01, ALogP 8.96, HBA 9, HBD 0, PSA 116.28, QED 0.14
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ZBJLHSSLVIQCKW-HNRBIFIRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 750.97, ALogP 9.72, HBA 8, HBD 0, PSA 113.04, QED 0.14
Compound (SMILES): O=C1CCC(N2Cc3cc(CNC(=O)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIKey: ZKKBMXPIWFMOKF-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged IKZF1 in human Jurkat 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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.39, ALogP 1.52, HBA 4, HBD 2, PSA 95.58, QED 0.77
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), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.35, ALogP 3.24, HBA 6, HBD 4, PSA 128.61, QED 0.47
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), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 465.34, ALogP 3.4, HBA 6, HBD 4, PSA 133.04, QED 0.46
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIKey: XXJDKOPXHSTEEV-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged IKZF1 in human Jurkat 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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.36, ALogP 1.84, HBA 4, HBD 2, PSA 95.58, QED 0.79
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), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.29, ALogP 1.69, HBA 7, HBD 4, PSA 137.72, QED 0.49
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-KDURUIRLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3c(F)c(F)c(F)c(F)c3F)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: HCGVAASRZBKUCX-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 812.87, ALogP 9.98, HBA 8, HBD 0, PSA 113.04, QED 0.09
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCOCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: LWMXWPYYEKZIPO-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 759.98, ALogP 7.81, HBA 10, HBD 0, PSA 125.51, QED 0.14
Compound (SMILES): CCN(CC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: OBJHPDSRCRXSHH-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 746, ALogP 8.82, HBA 9, HBD 0, PSA 116.28, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FQTOANUVVZPDEE-CKSIWDTGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha3beta2 nAChR assessed as reduction in acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1617.88
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN(C)C)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ODTNNTFLFBDIFM-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 703.92, ALogP 7.65, HBA 9, HBD 0, PSA 116.28, QED 0.2
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCC(N)CC2)c(Cl)c1Cl.Cl
InChIKey: LZBCOBGMOWLYCR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 451.32, ALogP 2.08, HBA 7, HBD 4, PSA 137.72, QED 0.48
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-RTBURBONSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: FTLRXYYBGKVSBQ-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 758.01, ALogP 8.96, HBA 9, HBD 0, PSA 116.28, QED 0.14
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ZBJLHSSLVIQCKW-HNRBIFIRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 750.97, ALogP 9.72, HBA 8, HBD 0, PSA 113.04, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MZCHZALTLWRONN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 620.61, ALogP 5.92, HBA 9, HBD 3, PSA 117.71, QED 0.16
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-KDURUIRLSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3c(F)c(F)c(F)c(F)c3F)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: HCGVAASRZBKUCX-OYRHEFFESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 812.87, ALogP 9.98, HBA 8, HBD 0, PSA 113.04, QED 0.09
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCOCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: LWMXWPYYEKZIPO-WMPKNSHKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 759.98, ALogP 7.81, HBA 10, HBD 0, PSA 125.51, QED 0.14
Compound (SMILES): CCN(CC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: OBJHPDSRCRXSHH-WMPKNSHKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 746, ALogP 8.82, HBA 9, HBD 0, PSA 116.28, QED 0.12
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN(C)C)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ODTNNTFLFBDIFM-ZRZAMGCNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 703.92, ALogP 7.65, HBA 9, HBD 0, PSA 116.28, QED 0.2
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-RTBURBONSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: FTLRXYYBGKVSBQ-MKPDMIMOSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 758.01, ALogP 8.96, HBA 9, HBD 0, PSA 116.28, QED 0.14
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ZBJLHSSLVIQCKW-HNRBIFIRSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 750.97, ALogP 9.72, HBA 8, HBD 0, PSA 113.04, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FQTOANUVVZPDEE-CKSIWDTGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR assessed as reduction in acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1617.88
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2ccccn2)c2c(N)ncnc21
InChIKey: IOWNHWRBCSMFNP-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 361.41, ALogP 3.58, HBA 8, HBD 1, PSA 108.54, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1noc(C3CC3)c1-c1ccccn1)nn2[C@H]1C[C@H](C(=O)NCCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: IPPCPOXSLCQWQM-XGGZZUFLSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 826.96, ALogP 4.21, HBA 14, HBD 3, PSA 210.6, QED 0.11
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: ALUVIRDXTMPYNK-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 982.11, ALogP 5.46, HBA 14, HBD 2, PSA 189.57, QED 0.15
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-WBVITSLISA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-GWHBCOKCSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: LHHXAEJJIUSSCP-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin E1 preincubated for 10 mins followed by ULight-4E-BP1 (Thr37/46) and ATP addition for 30 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1cccc2ccccc12
InChIKey: GDCXNCFTRSGOMJ-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.31, ALogP 2.8, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)C(=O)N4)c3)CC2)cn1
InChIKey: AWNXVQDQOMMPBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.49, ALogP 1.63, HBA 7, HBD 2, PSA 95.39, QED 0.67
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)cc2[nH]c1=O
InChIKey: SAXOCQPGOGWGKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.53, ALogP 2.48, HBA 5, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CC(=O)SCC(=O)c1cccc(CN)c1
InChIKey: OKTPBAZLEVEHQN-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of humanized HDAC10 (A24E to D94A residues) (unknown origin) extracted from Danio rerio incubated for 18 hrs by absorbance based analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 223.3, ALogP 1.61, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: ZUXJIOLLSSLCOH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 415.5, ALogP 5.72, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): N[C@H](C(=O)O)[C@H](CF)CCCB(O)O
InChIKey: ZKMSQMIVSQWPNO-WDSKDSINSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 207.01
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3cscn3)C(O)S(=O)(=O)[O-])cc12.[Na+]
InChIKey: DXYPLIPPTDSKLU-YDMDGPAASA-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.62, ALogP 1.71, HBA 8, HBD 5, PSA 170.71, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1csc(-c2cccc3ccccc23)n1
InChIKey: LDSLYCITOBHWSG-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.41, ALogP 5.05, HBA 4, HBD 2, PSA 79.29, QED 0.51
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)c(C3CCNCC3)cc2OC(C)C)ncc1C(F)(F)F
InChIKey: DRSVKEXHFXXQEV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by KinomeScan assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 541.62, ALogP 6.51, HBA 6, HBD 4, PSA 87.31, QED 0.26
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=C2\CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: UFQGPOKMAKAHLO-DEDYPNTBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.9, ALogP 5.05, HBA 5, HBD 0, PSA 72.91, QED 0.29
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)NC2CCCCC2)cc1C
InChIKey: VLPSWYDCJGUBST-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.42, ALogP 2.41, HBA 5, HBD 2, PSA 84.73, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cnc2ncc(F)cn12
InChIKey: TXHQZAYZOQSBOD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.35, ALogP 3.73, HBA 5, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1C[C@H]1CCCCN1
InChIKey: WLLNJXAXWRMJTL-CQSZACIVSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.42, ALogP 2.26, HBA 6, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: HQTNNHKMEMUBFW-GWYGXLDFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to Fc-tagged human TrkA extracellular domain by SPR method
Measurement: Kd = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2249.5
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccc(Oc4ccncc4)cc3)nc2C1=O
InChIKey: WZVQHNKYVSFUIW-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 30030 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.34, ALogP 3.16, HBA 6, HBD 1, PSA 95.17, QED 0.78
Compound (SMILES): COc1cc(Cn2cc(COc3ccc4ccc(=O)oc4c3C(C)=O)nn2)cc(OC)c1
InChIKey: PKFPTYFWUOSWAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 435.44, ALogP 3.23, HBA 9, HBD 0, PSA 105.68, QED 0.31
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C(C)C)c(C)cn4n3)n2)CC1(C)C
InChIKey: SOIUIYSDEDAPBC-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 397.53, ALogP 3.81, HBA 8, HBD 1, PSA 72.51, QED 0.71
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)c1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: VGLBHJYYIISQLE-XQMNMJJSSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1492.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: AMOOLLPDALVELR-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.67, ALogP 6.34, HBA 5, HBD 3, PSA 95.86, QED 0.09
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](NC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)c(Cl)c1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: KVIJBVDZEQWSLG-UOAUAQBLSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.53, ALogP 5.06, HBA 5, HBD 2, PSA 104.81, QED 0.43
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3cc(Cl)ccc3n(CC3CC3)c2cn1
InChIKey: XVUSQHGFXZSDBO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.87, ALogP 4.58, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: SFVBCXZJTQTCLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.45, ALogP 2.91, HBA 5, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): O=C(O)[C@H]1C[C@H]1C(=O)Nc1nc(-c2cc(F)c(F)cc2F)cs1
InChIKey: XIWXAQOZBPKWPT-RITPCOANSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.3, ALogP 2.89, HBA 4, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: JFVIYXNPYJGEGP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells harboring SEAP reporter gene by quanti-blue reagent based analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.58, ALogP 4.9, HBA 7, HBD 4, PSA 126.29, QED 0.23
Compound (SMILES): C[C@@H]1CC[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: YJOXVKYNOSXPPU-BBANXZPOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.57, ALogP 5.38, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc2n1
InChIKey: WNTSLKJETUHXNZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 427.39, ALogP 5.44, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)CC1
InChIKey: LIOJYBPXTAIBMQ-AREMUKBSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 530.67, ALogP 2.79, HBA 5, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)cs1)NO
InChIKey: BVXWSRNXRPPEJH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.41, ALogP 3.56, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: RYUSWRIZCBDACS-DURHABSESA-M
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 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 482.73, ALogP 6.19, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CCCCCCCCCCC[C@@H]1O[C@@H]1C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SOQFWBMJCDEYIS-RWKYEOCPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 757.03, ALogP 6.53, HBA 6, HBD 3, PSA 137.21, QED 0.1
Compound (SMILES): COc1ccccc1CCP(=O)(O)[C@@H](N)CCC(=O)O
InChIKey: FKERPMIDILCKHY-GFCCVEGCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: IZTILTIMAYJYKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 237.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.35, ALogP 3.77, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): CC(C)(C)c1onc(-c2ccccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: VJGVZXQVDURRQJ-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 461.95, ALogP 7.24, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(C(C)C)c(C)cn4n3)n2)CC1
InChIKey: ZZKCZHHGEXPUGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.47, ALogP 3.17, HBA 8, HBD 1, PSA 72.51, QED 0.74
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: YTNUNVBHVDLOIR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1038.21
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NCC4CCOCC4)cc3CN1CC2
InChIKey: HDEDMWIZQGDNLQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 19.42 nM (pChEMBL 7.710000038146973)
Descriptors: MW 451.57, ALogP 3.91, HBA 5, HBD 2, PSA 72.06, QED 0.72
Compound (SMILES): Cc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIKey: UEBZPUJJRMEENY-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 361.23, ALogP 3.77, HBA 3, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: JNXKORTUDDLAEC-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.75, ALogP 4.55, HBA 3, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): O=C1CCC(c2ccc3cn[nH]c3c2)C(=O)N1
InChIKey: JOFIIHODFOKHDP-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): Cc1ccc(O)c(C)c1-c1c(N)c(C(N)=O)nc2cccnc12
InChIKey: IXLPDVWHBOUALJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 308.34, ALogP 2.3, HBA 5, HBD 3, PSA 115.12, QED 0.67
Compound (SMILES): CO[C@@H]1CCN(CCN2Cc3nc(Nc4ccc(-c5cnc6cc(F)ccn56)c5c4C(=O)NC5)ccc3C23CCOCC3)C1
InChIKey: DHOMGLIPIRZFJS-JOCHJYFZSA-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 597.7, ALogP 4.06, HBA 9, HBD 2, PSA 96.26, QED 0.33
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2cccnc2)c1
InChIKey: XVTJYGSGOOEPOQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse 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 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.74, ALogP 3.94, HBA 7, HBD 1, PSA 106.84, QED 0.35
Compound (SMILES): Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1
InChIKey: ABXIUYMKZDZUDC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 411.51, ALogP 4.91, HBA 6, HBD 2, PSA 84.31, QED 0.41
Compound (SMILES): COc1cc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1C#N
InChIKey: AOVJIHSXUOAUAV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.55, ALogP 4.08, HBA 6, HBD 2, PSA 98.48, QED 0.52
Compound (SMILES): COC1(c2ccccc2)CCN(c2nnc3n2-c2ccc(Cl)cc2CC(C(N)=O)C3)CC1
InChIKey: MTIOZINAHBWAJK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.96, ALogP 3.26, HBA 6, HBD 1, PSA 86.27, QED 0.66
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c([C@H]5CCCO5)cn4n3)n2)C[C@@H]1F
InChIKey: CTMWFKXLLUJWQL-KSEOMHKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 541.63, ALogP 3.94, HBA 11, HBD 1, PSA 100.2, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O
InChIKey: OSKPKCIPZHDNTK-TXMVBUHQSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd ~ 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1380.57
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(-c2cn[nH]c2)c1
InChIKey: NOHXJVMDGYSCSK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.84, ALogP 4.7, HBA 4, HBD 3, PSA 112.95, QED 0.43
Compound (SMILES): O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccc(F)cc21
InChIKey: LFJYDUJDMKZOHY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) by TR-FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.27, ALogP 5.91, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): Cc1cc(-c2ncc3[nH]c(CN4CC[C@H](N)C4)cc3c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: OCHNTPHJWCBGEF-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.57, ALogP 5.37, HBA 4, HBD 2, PSA 81.73, QED 0.44
Compound (SMILES): C=C(C(=O)Nc1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIKey: UKBXGMFQRGJZSP-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 271.28, ALogP 4.04, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1NC(N)=O
InChIKey: XGPAKTBIMRRQRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 345.36, ALogP 3.06, HBA 5, HBD 3, PSA 109.93, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2COC[C@H](n3cc(-c4cncnc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: ALQGIIABRAPKDH-QFZGSHKPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Gal-3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 586.61, ALogP -0.15, HBA 15, HBD 4, PSA 186.58, QED 0.22
Compound (SMILES): Cn1cc(-c2ccc3nc(C4CCOCC4)[nH]c3c2Oc2ccccc2)ccc1=O
InChIKey: WMAFFYWORUSDEA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 401.47, ALogP 4.61, HBA 5, HBD 1, PSA 69.14, QED 0.54
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1
InChIKey: BPPAJBWUJUJAFH-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 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 339.36, ALogP 1.18, HBA 6, HBD 3, PSA 112.76, QED 0.62
Compound (SMILES): O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCCCCCNC(=O)c5ccc(O[C@H]6CC[C@H](NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: XGQGPYMTBQECGI-ILWGVEEZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 904, ALogP 6.67, HBA 9, HBD 4, PSA 178.72, QED 0.09
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(CNC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: RRMFZPGCDPZSPX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells harboring SEAP reporter gene by quanti-blue reagent based analysis
Measurement: EC50 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 511.58, ALogP 4.6, HBA 8, HBD 5, PSA 146.52, QED 0.19
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(NC(=O)CCCCCC(=O)NO)cc1
InChIKey: FWDZTPQMEYJCFY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 577.71, ALogP 5.35, HBA 8, HBD 4, PSA 153.44, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12
InChIKey: APYHHWFMBSLNJZ-NSHDSACASA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Covalent inhibition of recombinant Mycobacterium tuberculosis DprE1 extracted from Escherichia coli BL21(DE3) using FPR/GGPR as substrate incubated for 60 mins by resazurin dye based fluorescence plate reader analysis
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 455.46, ALogP 3.53, HBA 7, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccc([N+](=O)[O-])cc1
InChIKey: IGCQYZLPXJMMBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.43, ALogP 5.72, HBA 6, HBD 1, PSA 111.16, QED 0.28