lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1CCCCC1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIKey: ZIBYLGUEKDZYBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.32, ALogP 6.03, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIKey: LVZNSHQMWFYVMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.27, ALogP 5.3, HBA 3, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIKey: KFYNSRNKBPXAGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.71, ALogP 5.95, HBA 3, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): N#Cc1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: VGAVSSIVNGYRSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.28, ALogP 5.17, HBA 4, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: RNIOVGFEVKWJMY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.36, ALogP 4.7, HBA 5, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: LBQKMXLASKZBHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.39, ALogP 5.09, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: WLBILIUZPRHNGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.42, ALogP 5.48, HBA 5, HBD 1, PSA 76.13, QED 0.5
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: LOTHIBMXIPMQPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.42, ALogP 5.48, HBA 5, HBD 1, PSA 76.13, QED 0.52
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)C2CCCCC2)cc1)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIKey: XIXFBERSGMJBKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.48, ALogP 6.4, HBA 5, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: YWCBRZYUSSAGNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.38, ALogP 4.21, HBA 5, HBD 2, PSA 88.16, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: ZHACJIMRRRXSHM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.4, ALogP 4.55, HBA 5, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): CCOC(=O)c1cn(-c2cnn(-c3ccccc3)c(=O)c2N2CC3(COC3)C2)nn1
InChIKey: SLNIKHJXMZWRBP-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 408.42, ALogP 0.83, HBA 10, HBD 0, PSA 104.37, QED 0.57
Compound (SMILES): CC(=O)c1nnn(-c2cnn(-c3ccc(C#N)cc3)c(=O)c2Br)c1C
InChIKey: YLCOTGWVJXDHHS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 399.21, ALogP 1.96, HBA 8, HBD 0, PSA 106.46, QED 0.62
Compound (SMILES): CC(=O)c1nnn(-c2cnn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2Br)c1C
InChIKey: ALYLRIMVNLDIBB-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.19, ALogP 2.99, HBA 8, HBD 0, PSA 91.9, QED 0.56
Compound (SMILES): CC(=O)c1nnn(-c2cnn(-c3ccc(Cl)cc3)c(=O)c2Br)c1C
InChIKey: HXPOQRIOLNUTLC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.64, ALogP 2.74, HBA 7, HBD 0, PSA 82.67, QED 0.62
Compound (SMILES): CC(=O)c1nnn(-c2cnn(-c3cncnc3)c(=O)c2Br)c1C
InChIKey: BNFZCGCMWRGECL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 376.17, ALogP 0.88, HBA 9, HBD 0, PSA 108.45, QED 0.62
Compound (SMILES): CC(=O)c1nnn(-c2cnn(Cc3ccccc3)c(=O)c2Br)c1C
InChIKey: FEONHZYLLLIAIW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.23, ALogP 2.15, HBA 7, HBD 0, PSA 82.67, QED 0.64
Compound (SMILES): CC(=O)c1nnn(-c2cnn(Cc3ccc(I)cc3)c(=O)c2Br)c1C
InChIKey: UOVGSBMVUJEVKQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 514.12, ALogP 2.75, HBA 7, HBD 0, PSA 82.67, QED 0.4
Compound (SMILES): CC(=O)c1nnn(-c2cnn(CCc3ccccc3)c(=O)c2Br)c1C
InChIKey: KKZFZXVLLQLOII-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.25, ALogP 2.34, HBA 7, HBD 0, PSA 82.67, QED 0.61
Compound (SMILES): CC(=O)c1nnn(-c2cnn(CCCc3ccccc3)c(=O)c2Br)c1C
InChIKey: FXWLDVCXRGIOFD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.28, ALogP 2.73, HBA 7, HBD 0, PSA 82.67, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1ccncc1
InChIKey: UJJUKZPBUMCSJZ-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.3, ALogP 3.53, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1O
InChIKey: FQCDAJQMTHYPRN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 343.36, ALogP 3.04, HBA 4, HBD 3, PSA 103.7, QED 0.68
Compound (SMILES): CC(=O)c1nnn(-c2cnn(-c3ccccc3)c(=O)c2Br)c1C
InChIKey: TWBXENNNVJEWPG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 374.2, ALogP 2.09, HBA 7, HBD 0, PSA 82.67, QED 0.66
Compound (SMILES): CC(=O)c1nnn(-c2cnn(-c3ccccc3)c(=O)c2Cl)c1C
InChIKey: TZKXJLNONLLQQW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.75, ALogP 1.98, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): CC(=O)c1nnn(-c2cnn(-c3ccccc3)c(=O)c2I)c1C
InChIKey: PJWUWMOPOGKXLY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30 mins before substrate addition measured after 60 mins by kinase-glo assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.2, ALogP 1.93, HBA 7, HBD 0, PSA 82.67, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccncc1
InChIKey: UOWGYMNWMDNSTL-ONEGZZNKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin)
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 210.24, ALogP 2.37, HBA 3, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): NC(=O)n1ccc2cccnc21
InChIKey: PWEBVYIWBLUXHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 161.16, ALogP 0.96, HBA 3, HBD 1, PSA 60.91, QED 0.63
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccccc3)nc21
InChIKey: YPDGIAGNYKWFKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 237.26, ALogP 2.63, HBA 3, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc3ccn(C(N)=O)c3n2)cc1
InChIKey: BJEGSFIDIFXPPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 267.29, ALogP 2.64, HBA 4, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2ccc3ccn(C(N)=O)c3n2)cc1
InChIKey: UHPOIQUQVSBNKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.33, ALogP 2.7, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc(F)cc3)nc21
InChIKey: NLSRKRGGSDVZJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 255.25, ALogP 2.77, HBA 3, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc(-c4ccccc4)cc3)nc21
InChIKey: LRCDXRHCSFXMCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 313.36, ALogP 4.3, HBA 3, HBD 1, PSA 60.91, QED 0.6
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccccc3F)nc21
InChIKey: JIKXFJGJOUMXHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 255.25, ALogP 2.77, HBA 3, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)nc21
InChIKey: VOHFXWGNRCKJKA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 435.46, ALogP 2.46, HBA 5, HBD 1, PSA 101.53, QED 0.68
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc[nH]3)nc21
InChIKey: PQZCWXAMROTGOU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 226.24, ALogP 1.96, HBA 3, HBD 2, PSA 76.7, QED 0.66
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)nc21
InChIKey: VBBRXXONEAHWBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.41, ALogP 3.26, HBA 4, HBD 1, PSA 81.22, QED 0.77
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc(CN4CCOCC4)cc3)nc21
InChIKey: QHIIDJMYFYGHEO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.4, ALogP 2.46, HBA 5, HBD 1, PSA 73.38, QED 0.8
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc(CN4CCCCC4)cc3)nc21
InChIKey: HIBOPBGHLVWFCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells assessed as decrease of H2O2-induced PARylation after 3 hrs by fluorescence assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.42, ALogP 3.62, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc4ccn(C(N)=O)c4n3)cc2)CC1
InChIKey: JKGMZEORGIKORD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 349.44, ALogP 2.38, HBA 5, HBD 1, PSA 67.39, QED 0.79
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc(CN4CCCC4)cc3)nc21
InChIKey: MBEJLTVHGUPNIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.4, ALogP 3.23, HBA 4, HBD 1, PSA 64.15, QED 0.81
Compound (SMILES): CN(C)Cc1ccc(-c2ccc3ccn(C(N)=O)c3n2)cc1
InChIKey: ANWSEBBSNCTOTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.36, ALogP 2.69, HBA 4, HBD 1, PSA 64.15, QED 0.81
Compound (SMILES): NC(=O)n1ccc2ccc(N3CCCC3)nc21
InChIKey: ZQMRIPYRCXFVCV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 230.27, ALogP 1.56, HBA 4, HBD 1, PSA 64.15, QED 0.81
Compound (SMILES): CN1CCN(c2ccc3ccn(C(N)=O)c3n2)CC1
InChIKey: YXYLHTGGPKHQSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 259.31, ALogP 0.71, HBA 5, HBD 1, PSA 67.39, QED 0.82
Compound (SMILES): NC(=O)n1ccc2ccc(N3CCCCC3)nc21
InChIKey: REYJYPXSBGNNHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.3, ALogP 1.95, HBA 4, HBD 1, PSA 64.15, QED 0.83
Compound (SMILES): NC(=O)Cn1ccc2ccc(-c3ccc(CN4CCCC4)cc3)nc21
InChIKey: JVBFYZRTFOVXJL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.42, ALogP 2.78, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(C)(=O)=O)c3)nn12
InChIKey: MYFFGZYMLKZBPZ-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of H4Ac4 peptide from CECR2 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.51, ALogP 2.46, HBA 8, HBD 1, PSA 101.72, QED 0.52
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)nn12
InChIKey: WLUMGCPGWDQOSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.03, ALogP 4.54, HBA 8, HBD 1, PSA 101.72, QED 0.35
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)nn12
InChIKey: RHPSSUMJYGAMNR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56(Ac) peptide from CREBBP bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 535.03, ALogP 4.54, HBA 8, HBD 1, PSA 101.72, QED 0.35
Compound (SMILES): CCC(=O)Nc1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C
InChIKey: PMYGONIFXBXQCE-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of H4Ac4 peptide from CECR2 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.41, ALogP 3.91, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: UTHVSBDCNLCZHF-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of H4Ac4 peptide from CECR2 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.46, ALogP 2.81, HBA 6, HBD 0, PSA 80.46, QED 0.55
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZIDXGCZOAAYGIC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.86, ALogP 4.67, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(Cl)cc1
InChIKey: WKATZLQWSDNIMU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.86, ALogP 4.63, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CN(Cc1ccc(Cl)cc1)CC12CC3CC(CC(C3)C1)C2
InChIKey: WQBABGOOZPQSOF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.88, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1
InChIKey: OVDVFIMPPHISES-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.83, ALogP 4.89, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cccc(-c2nnnn2Cc2cccnc2)c1C
InChIKey: JKTSXKRXFZHPFL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): COc1cccc(-c2nnnn2Cc2cccnc2)c1OC
InChIKey: GTIMCTIPAWNTJM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.32, ALogP 1.8, HBA 7, HBD 0, PSA 74.95, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2OCC#CC#CCO[C@@H]2Cc3ccccc3[C@@H]2NC(=O)[C@@H]2C[C@@H]3C[C@@H]3N2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)C[C@@H]2C[C@@H]21)C1CCCCC1
InChIKey: TXZDEORYKQDMGZ-UCCYDSEHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1039.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1OCC#CC#CCO[C@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: WLMCRYCCYXHPQF-UHIPAYCFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1015.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCCCCCCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: XTIVJEBXVICJJK-ZVMUOSSASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1023.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCCOCCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: VWEXEFYUOZGEJJ-SEIFYMAFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1011.32
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCN(CC#CC#CCN2CC[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)c3ccccc32)c2ccccc21)C1CCCCC1
InChIKey: YHYIZVLBBNMIDE-RTEPGWBGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1013.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)NCC#CC#CCNC(=O)C2(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)Cc3ccccc3C2)Cc2ccccc2C1)C1CCCCC1
InChIKey: VWUMJOWDACLDES-PBUQQEINSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1069.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1NC(=O)c1ccc(C(=O)N[C@@H]2Cc3ccccc3[C@@H]2NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)cc1)C1CCCCC1
InChIKey: YOENMCRDCKGFEU-KIGZWKAQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1069.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1NC(=O)c1ccc(-c2ccc(C(=O)N[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: YBAFWCPACTWOJZ-DEIQMJFBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1145.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1NC(=O)CCCCCCCCC(=O)N[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: RIANMXQTGQXBRN-ODIZVHPFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1105.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(C)C
InChIKey: JFNMFESDVXJTFA-AAEHSREKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 935.18, ALogP 2.07, HBA 10, HBD 6, PSA 199.54, QED 0.12
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: WLMCRYCCYXHPQF-ZVMUOSSASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR2 domain (R214 to P260) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1015.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCNCC1)C1CCNCC1
InChIKey: RBZBHDWFJPJUCL-SEIFYMAFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 1017.29
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCN(C(C)=O)CC1)C1CCN(C(C)=O)CC1
InChIKey: ANXADOFCYTZHLR-KEMMXFOBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 1101.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCN(CCO)CC1)C1CCN(CCO)CC1
InChIKey: XFASPMNOOFKJRC-HFYWRKIQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1 in human MDA-MB-231 cells assessed as induction of protein degradation after 1 hr by ELISA
Measurement: EC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 1105.39
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1
InChIKey: RLCMOWQLTYBXCC-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 440.31, ALogP 4.27, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1
InChIKey: HFVJZFXVBPWOTF-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 432.33, ALogP 3.27, HBA 5, HBD 1, PSA 92.51, QED 0.78
Compound (SMILES): Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: TZSMCCAKJZATDX-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 392.26, ALogP 2.39, HBA 5, HBD 2, PSA 101.3, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1
InChIKey: UPNLZZGYTQBGLI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 411.27, ALogP 4.18, HBA 6, HBD 2, PSA 97.12, QED 0.66
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: FVYBYNAJZKLMMY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.34, ALogP 4.3, HBA 5, HBD 1, PSA 92.51, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: DLSFAJHHDXJOAO-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 426.33, ALogP 4.75, HBA 5, HBD 2, PSA 84.23, QED 0.57
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: NZTINPKUMFFOJT-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.31, ALogP 4.02, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: UEBJAZZIGBSQMT-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 476.36, ALogP 4.03, HBA 6, HBD 2, PSA 118.37, QED 0.53
Compound (SMILES): Cc1cc(N(C)S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: SWWKJJXNISLZFP-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 454.34, ALogP 4.3, HBA 5, HBD 1, PSA 92.51, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: UTTSAVIJOACRKO-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 404.25, ALogP 4.72, HBA 4, HBD 2, PSA 84.23, QED 0.64
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: AHSRQPISLJBYRW-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 454.33, ALogP 4.41, HBA 5, HBD 2, PSA 101.3, QED 0.55
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1
InChIKey: SAKCVBSZNULADI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 371.42, ALogP 2.97, HBA 5, HBD 2, PSA 101.3, QED 0.69
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)no1
InChIKey: GZRSQXWGTRMGFV-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 405.86, ALogP 3.62, HBA 5, HBD 2, PSA 101.3, QED 0.65
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)no1
InChIKey: HMDNFPXVKUMLSW-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.86, ALogP 3.62, HBA 5, HBD 2, PSA 101.3, QED 0.65
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1
InChIKey: RRLCCVYEHBYYAH-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 440.31, ALogP 4.27, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)no1
InChIKey: PNGFEWXVIVQHLC-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 473.86, ALogP 4.64, HBA 5, HBD 2, PSA 101.3, QED 0.54
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(F)c3)cc2)no1
InChIKey: JCFRAPARGMDXAU-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.85, ALogP 3.76, HBA 5, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)c(Cl)c3)cc2)no1
InChIKey: PHMRRWNGTSNAOQ-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.85, ALogP 3.76, HBA 5, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(C)c(F)c3)cc2)no1
InChIKey: JDFJXRQXDXETKA-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 403.44, ALogP 3.41, HBA 5, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(C)c(C)c3)cc2)no1
InChIKey: LQUGFZCZZYMZSI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 399.47, ALogP 3.58, HBA 5, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C
InChIKey: XBKZJHIKQFSOMO-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 415.47, ALogP 3.28, HBA 6, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2)no1
InChIKey: IGZIWEJRUCQXBT-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 421.48, ALogP 4.12, HBA 5, HBD 2, PSA 101.3, QED 0.49
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: DRRCQQFLVIBMJI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 426.28, ALogP 4.34, HBA 5, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: ODJPNYSNPOIXEY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.34, ALogP 4.66, HBA 5, HBD 2, PSA 101.3, QED 0.54
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: DBKRAZSTNZDPHZ-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 468.36, ALogP 5.01, HBA 5, HBD 2, PSA 101.3, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)O)cc1
InChIKey: HGYKAAOYCGDDPX-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 360.22, ALogP 3.42, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: FEDMRGHSJHSXOK-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 435.33, ALogP 4.98, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1
InChIKey: AIDVIFPYWYKRCE-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.28, ALogP 3.96, HBA 5, HBD 2, PSA 101.3, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1
InChIKey: SDBXCGIPGMBOSJ-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.3, ALogP 3.7, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n(C)n1
InChIKey: GVWNZKYTGBSOKP-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 453.35, ALogP 4.02, HBA 5, HBD 2, PSA 93.09, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: JJNBHYLPLQTPFJ-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 479.34, ALogP 4.67, HBA 4, HBD 3, PSA 112.57, QED 0.46
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1
InChIKey: TYULLOFEMGFUPS-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 507.4, ALogP 5.15, HBA 5, HBD 2, PSA 101.57, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: WDKMQRBCNNTVHB-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.34, ALogP 4.67, HBA 4, HBD 3, PSA 112.57, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
InChIKey: LSRDYAAXEDQABD-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.31, ALogP 3.77, HBA 5, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(O)c2)cc1
InChIKey: JVODZKTWTAGSHY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.33, ALogP 4.68, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1
InChIKey: NVIDWEOWVGJFSK-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 478.4, ALogP 5.04, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: ZMBVGRXWDRAZOC-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.35, ALogP 4.43, HBA 5, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: BCKZFDGLHGVYKH-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.89, ALogP 3.92, HBA 5, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: KZSYKOLWVMHZHD-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q4E657
Assay: Inhibition of Trypanosoma cruzi PFK
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.34, ALogP 3.83, HBA 6, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: DDCAUPBWFJKZDY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Mixed type inhibition Trypanosoma brucei PFK using ATP as substrate by Line-weaver Burk plot analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.88, ALogP 3.31, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): O=c1[nH]c2sccc2c2ccccc12
InChIKey: LQJVOLSLAFIXSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 201.25, ALogP 2.74, HBA 2, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): Cc1cc(CC(=O)NC(C)C)on1
InChIKey: OPNVDFDZFZWBPB-UHFFFAOYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 19-mer HIF-1alpha peptide from VHL (unknown origin) by isothermal titration calorimetry analysis
Measurement: Kd = 4300000 nM (pChEMBL 2.369999885559082)
Descriptors: MW 182.22, ALogP 1.05, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CC(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: PLCJTEQSRQOJTH-UHFFFAOYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of 19-mer HIF-1alpha peptide from VHL (unknown origin) by isothermal titration calorimetry analysis
Measurement: Kd = 2700000 nM (pChEMBL 2.569999933242798)
Descriptors: MW 246.34, ALogP 2.75, HBA 3, HBD 1, PSA 41.99, QED 0.9