lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: SIJKOYCKYCHEPU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 5.91, HBA 2, HBD 0, PSA 30.21, QED 0.41
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc2ccccc2c1
InChIKey: RQWGEUKYRLAQPC-AQTBWJFISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.57, ALogP 5.13, HBA 5, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C(/C=C(\O)c1ccc(Cc2ccc(F)cc2)[nH]1)c1nc[nH]n1
InChIKey: SWCWRURSMKPQTK-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit catalytic activity of human immuno deficiency virus type 1 integrase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 312.3, ALogP 2.64, HBA 4, HBD 3, PSA 94.66, QED 0.38
Compound (SMILES): O=c1cc(N2CCOCC2)c2cc(Cl)ccc2o1
InChIKey: IKOYKMNERRYCAN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 265.7, ALogP 2.28, HBA 4, HBD 0, PSA 42.68, QED 0.74
Compound (SMILES): CCC1CN(c2cc(=O)n3ccc4ccccc4c3n2)CCO1
InChIKey: FFDVKXGMOXGQDE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.46, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): O=c1cc(N2CCOC(CO)C2)nc2c3ccccc3ccn12
InChIKey: BHEKOTBPXRJRSP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 1.05, HBA 6, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): O=C(NCC(CCNC1CCCC1)c1ccc(-c2ccc(Cl)cc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: FEOKKKVFVPFUNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 530.93, ALogP 8.14, HBA 2, HBD 3, PSA 53.16, QED 0.26
Compound (SMILES): O=c1cc(NCCOc2ccccc2Br)oc2c1ccc1ccccc12
InChIKey: FNEVXZRSKAPXGS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.27, ALogP 5.2, HBA 4, HBD 1, PSA 51.47, QED 0.36
Compound (SMILES): O=c1cc(N2CCOCC2)nc2ccccn12
InChIKey: VDMRPNTZWKDYBB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 231.25, ALogP 0.53, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)c(C(=O)O)c3)C2=O)cc1
InChIKey: HRDXQLYCMBCNCX-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.55, ALogP 3.88, HBA 6, HBD 3, PSA 106.94, QED 0.33
Compound (SMILES): COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2ccc(O)cc2)C1=O
InChIKey: UGRUUXWCKGCZIU-SFQUDFHCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): O=c1cc(N2CCC(O)C2)oc2c1ccc1ccccc12
InChIKey: PDLACESCNWHSFX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 281.31, ALogP 2.52, HBA 4, HBD 1, PSA 53.68, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2[N+](=O)[O-])oc2c1ccc1ccccc12
InChIKey: NZYUEHOXRYUTTH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 4.52, HBA 4, HBD 0, PSA 73.35, QED 0.31
Compound (SMILES): O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2c1ccc1ccccc12
InChIKey: ILQARUHJCJMWHR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.3, ALogP 4.52, HBA 4, HBD 0, PSA 73.35, QED 0.31
Compound (SMILES): COc1cc(/C=C/c2ccc3[nH]ccc3c2)cc(OC)c1OC
InChIKey: KUANTWUIPDQMRA-SNAWJCMRSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 >> 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.37, ALogP 4.36, HBA 3, HBD 1, PSA 43.48, QED 0.71
Compound (SMILES): O=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(F)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: FWQVEPLQUPRTLH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.47, ALogP 7.63, HBA 2, HBD 3, PSA 53.16, QED 0.28
Compound (SMILES): O=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: TVYIJPQJDGLEQL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.48, ALogP 8.39, HBA 3, HBD 3, PSA 62.39, QED 0.23
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(O)c1
InChIKey: AAMBYTNNYPRBFK-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.51, ALogP 3.68, HBA 6, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(CCCC1C(=O)/C(=C/c2cccs2)SC1=S)Nc1nc2ccccc2s1
InChIKey: LZMSLWXRGOSJFX-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 444.63, ALogP 5.77, HBA 7, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): O=c1cc(N2CCSCC2)oc2c(-c3ccccc3)cccc12
InChIKey: BJZCLUNKKGYDPF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.42, ALogP 4.01, HBA 4, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): O=c1cc(N2CC[S+]([O-])CC2)oc2c(-c3ccccc3)cccc12
InChIKey: BACNUWXYWGNYNE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.42, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.67
Compound (SMILES): COc1cc(/C=C\c2ccc3c(ccn3C)c2)cc(OC)c1OC
InChIKey: LPAPKBFMHBYENM-WAYWQWQTSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.39, ALogP 4.37, HBA 4, HBD 0, PSA 32.62, QED 0.65
Compound (SMILES): O=c1cc(N2CCCCC2)c2ccccc2o1
InChIKey: AZAXRUNIGYYEKS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.28, ALogP 2.78, HBA 3, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): Cc1ccc2oc(=O)cc(N3CCOCC3)c2c1
InChIKey: XWKCKOOKHALUIU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 245.28, ALogP 1.94, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): O=c1cc(N2CCSCC2)nc2c3ccccc3ccn12
InChIKey: LGFZVFQIQUWUBJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 297.38, ALogP 2.4, HBA 5, HBD 0, PSA 37.61, QED 0.65
Compound (SMILES): CN(CCO)c1cc(=O)n2ccc3ccccc3c2n1
InChIKey: OJELTGUPZMEOTC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 1.28, HBA 5, HBD 1, PSA 57.84, QED 0.73
Compound (SMILES): O=c1cc(N(CCO)Cc2ccccc2)nc2c3ccccc3ccn12
InChIKey: FDZGJUPHRICSJS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 2.85, HBA 5, HBD 1, PSA 57.84, QED 0.57
Compound (SMILES): O=c1cc(N2CCNCC2)oc2c1ccc1ccccc12
InChIKey: ZBJJSCJCZXIFEL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.36, HBA 4, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): O=c1cc(N2CCCC2)nc2c3ccccc3ccn12
InChIKey: SODXUNBGFMGKOP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 265.32, ALogP 2.45, HBA 4, HBD 0, PSA 37.61, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2ccc3c(ccn3C)c2)cc(OC)c1OC
InChIKey: LPAPKBFMHBYENM-AATRIKPKSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 323.39, ALogP 4.37, HBA 4, HBD 0, PSA 32.62, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)NCC(CCN2CCC(N3CCCCC3)CC2)c2ccc(Cl)c(Cl)c2)c1
InChIKey: AUAOCEZREQZZSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 533.54, ALogP 6.25, HBA 4, HBD 2, PSA 56.84, QED 0.4
Compound (SMILES): CN1CCN(c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: DRSLLGYRMRGEMP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 2.7, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c1ccc1ccccc12
InChIKey: CZHZLRYJEQSRDM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 4.52, HBA 4, HBD 0, PSA 73.35, QED 0.31
Compound (SMILES): Nc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: JXHKSKYNJHBJDZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 287.32, ALogP 4.2, HBA 3, HBD 1, PSA 56.23, QED 0.42
Compound (SMILES): O=c1cc(N2CCOCC2)c2c(ccc3ccccc32)o1
InChIKey: BYCFTTKUJHROAO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12
InChIKey: BVRDQVRQVGRNHG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 281.31, ALogP 1.68, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(C(F)(F)F)cc1
InChIKey: XWTXCJZHFFXBFP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 571.51, ALogP 7.26, HBA 3, HBD 2, PSA 47.61, QED 0.35
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCNC3CCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIKey: RYPZVGLJDMWATJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521.49, ALogP 7.36, HBA 3, HBD 3, PSA 76.95, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c1ccc1ccccc12
InChIKey: ATYSZLHAEGYNES-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): S=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: VNZKDSHSVFSENH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 297.38, ALogP 4.15, HBA 4, HBD 0, PSA 25.61, QED 0.5
Compound (SMILES): Cc1cccc2c(N3CCOCC3)cc(=O)oc12
InChIKey: HXUJEFDGGXBUQX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 245.28, ALogP 1.94, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): COc1cccc2oc(=O)cc(N3CCOCC3)c12
InChIKey: GINKKZTUXDYUSR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 0, PSA 51.91, QED 0.77
Compound (SMILES): O=c1cc(N2CC=CC2)nc2c3ccccc3ccn12
InChIKey: WMEMFSHWPAUPNQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.3, ALogP 2.22, HBA 4, HBD 0, PSA 37.61, QED 0.5
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: GTBLQVSIEGDPPV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(NCC2CCCO2)nc2c3ccccc3ccn12
InChIKey: XFLQGCAWHKZYBO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 2.44, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=c1cc(N(CCO)CCO)nc2c3ccccc3ccn12
InChIKey: QVXGUJWHNIGGIV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 0.64, HBA 6, HBD 2, PSA 78.07, QED 0.68
Compound (SMILES): O=c1cc(N2CCSCC2)oc2c1ccc1ccccc12
InChIKey: IIWOVJPSKUAWDA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 297.38, ALogP 3.5, HBA 4, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): O=c1cc(N2CC[C@@H](O)C2)nc2c3ccccc3ccn12
InChIKey: VAFPVAFQLSKDTR-GFCCVEGCSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.31, ALogP 1.42, HBA 5, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1cc(/C=C\c2ccc3ccccc3c2)cc([N+](=O)[O-])c1OC
InChIKey: HMBHLSFDCBXYET-FPLPWBNLSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 335.36, ALogP 4.94, HBA 4, HBD 0, PSA 61.6, QED 0.38
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3c2)cc([N+](=O)[O-])c1OC
InChIKey: HMBHLSFDCBXYET-BQYQJAHWSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 >> 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 335.36, ALogP 4.94, HBA 4, HBD 0, PSA 61.6, QED 0.38
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3c2)cc(N)c1OC
InChIKey: ACLBXENVWSKUGV-BQYQJAHWSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 >> 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 305.38, ALogP 4.61, HBA 3, HBD 1, PSA 44.48, QED 0.57
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c1ccc1ccccc12
InChIKey: MAIHLQWUOLIOEP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 279.34, ALogP 3.94, HBA 3, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): Nc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIKey: PSFJZUUBCFRPCE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 4.2, HBA 3, HBD 1, PSA 56.23, QED 0.42
Compound (SMILES): Nc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1
InChIKey: FXFLEEHEZKMTHD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 4.2, HBA 3, HBD 1, PSA 56.23, QED 0.42
Compound (SMILES): Cc1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: OHUSJSSDFKPFTJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 245.28, ALogP 1.94, HBA 4, HBD 0, PSA 42.68, QED 0.77
Compound (SMILES): O=c1cc(N2CCCC2)oc2c1ccc1ccccc12
InChIKey: CYNBNMZZLAYOIM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 265.31, ALogP 3.55, HBA 3, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
InChIKey: PRPWNWMQYBSZAV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2c1ccc1ccccc12
InChIKey: PBCBXDLSTLVGDE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: WGFKTLMJAINLGM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 467.4, ALogP 6.05, HBA 3, HBD 3, PSA 76.95, QED 0.38
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c3c(ccc12)CCCC3
InChIKey: NTWWPYPJDJHUMF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 285.34, ALogP 2.51, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): CN1CCN(c2cc(=O)n3ccc4ccccc4c3n2)CC1
InChIKey: RSXPGWJTZOEXDV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 1.6, HBA 5, HBD 0, PSA 40.85, QED 0.64
Compound (SMILES): O=c1cc(NCC(O)CO)nc2c3ccccc3ccn12
InChIKey: NJCZAQHGUGQOAO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 285.3, ALogP 0.61, HBA 6, HBD 3, PSA 86.86, QED 0.61
Compound (SMILES): CC(O)CNc1cc(=O)n2ccc3ccccc3c2n1
InChIKey: GPHNIVNAJHESFW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 1.64, HBA 5, HBD 2, PSA 66.63, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc3ccccc3cc12
InChIKey: FKURMCWOGPDJSJ-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13010
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): CC1CN(c2cc(=O)c3ccc4ccccc4c3o2)CCO1
InChIKey: RFWCIJWQGHFULK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of Phosphatidylinositol 3-kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 295.34, ALogP 3.17, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): CC1CN(c2cc(=O)c3ccc4ccccc4c3o2)CC(C)O1
InChIKey: OVJCORVXSXXJLU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.37, ALogP 3.56, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): CC1CCC(C)N(c2cc(=O)n3ccc4ccccc4c3n2)C1
InChIKey: XYIMDEUMYCPVNQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.47, HBA 4, HBD 0, PSA 37.61, QED 0.65
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: JVJBXOQXYSODCF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 481.43, ALogP 6.39, HBA 3, HBD 2, PSA 68.16, QED 0.39
Compound (SMILES): O=c1cc(N2CCCOCC2)oc2c1ccc1ccccc12
InChIKey: NVGTWFCMXLHRJF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 3.17, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(-c2cccnc2)oc2c1ccc1ccccc12
InChIKey: RURRJHXFMININK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12
InChIKey: LZCOBWKVDSSOBB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): COc1ccc2c(=O)cc(N3CCOCC3)oc2c1
InChIKey: TVHCBKPEOVWUEQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 0, PSA 51.91, QED 0.82
Compound (SMILES): COc1ccc2oc(=O)cc(N3CCOCC3)c2c1
InChIKey: UEDWCBYLFYRZFY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 0, PSA 51.91, QED 0.77
Compound (SMILES): O=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(Cl)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: CKSSQVVVVRRGTB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 530.93, ALogP 8.14, HBA 2, HBD 3, PSA 53.16, QED 0.26
Compound (SMILES): O=c1cc(N2CCOc3ccccc32)oc2c1ccc1ccccc12
InChIKey: DWOLFGTUHKTKHO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.48, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2ccc(C(CCNC3CCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1
InChIKey: HFILRXVROWPKNX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 521.49, ALogP 7.36, HBA 3, HBD 3, PSA 76.95, QED 0.28
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccc3ccccc3c12
InChIKey: UEWQIWVPOFKCFX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): O=c1cc(N2CCOCC2)c2cc3ccccc3cc2o1
InChIKey: NEEAOCHOCYXDSE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): COc1ccc2c(N3CCOCC3)cc(=O)oc2c1
InChIKey: DRJQJIYPCHBMLO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.28, ALogP 1.64, HBA 5, HBD 0, PSA 51.91, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2cc(=O)n3ccc4ccccc4c3n2)C[C@H](C)O1
InChIKey: WEXIWJYAPCUIPH-BETUJISGSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 309.37, ALogP 2.46, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CC1(C)CN(c2cc(=O)n3ccc4ccccc4c3n2)CCO1
InChIKey: KDTWTVUZFRUIPU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 309.37, ALogP 2.46, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CC1(C)CN(c2cc(=O)c3ccc4ccccc4c3o2)CCO1
InChIKey: MHJLSLUZLVQTBK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.36, ALogP 3.56, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): O=c1cc(NCC2CCCO2)oc2c1ccc1ccccc12
InChIKey: USVRQGNGVBJZLK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 3.54, HBA 4, HBD 1, PSA 51.47, QED 0.75
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1cccc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: VIBIQBCOLRUYES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 446.98, ALogP 5.74, HBA 3, HBD 2, PSA 68.16, QED 0.46
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(O)c(C(=O)O)c1
InChIKey: ZTSLRCRGFVBKJL-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.5, ALogP 3.05, HBA 8, HBD 3, PSA 125.4, QED 0.33
Compound (SMILES): O=c1cc(N2C[C@H]3C[C@@H]2CO3)oc2c1ccc1ccccc12
InChIKey: LRGHEIBOBFGJCW-CHWSQXEVSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 293.32, ALogP 2.92, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=C(NCC(CCNC1CCCC1)c1ccc(-c2cccnc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: HASYELTZODRLEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497.47, ALogP 6.88, HBA 3, HBD 3, PSA 66.05, QED 0.3
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: OFZQHXJUMSLIOY-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.91, ALogP 3.88, HBA 5, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: YOYKMQBOLMEHSU-RGEXLXHISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 544.71, ALogP 4.48, HBA 8, HBD 2, PSA 108.47, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C)CC3)cc2)c1
InChIKey: DQUWQGNVJJJULP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.48, ALogP 6.4, HBA 3, HBD 3, PSA 73.47, QED 0.35
Compound (SMILES): CN(CC(O)c1ccccc1)c1cc(=O)n2ccc3ccccc3c2n1
InChIKey: QOVMSFOABIOZRT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 345.4, ALogP 3.02, HBA 5, HBD 1, PSA 57.84, QED 0.58
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: KVETYKHCSWJCBQ-PDGQHHTCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)O)c3)C2=O)c1
InChIKey: BPLGGJBLYCNJTM-CXUHLZMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.49, ALogP 3.23, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: IXLOEMUNKMDCDV-IVJQXSGXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 527.57, ALogP 2.65, HBA 6, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIKey: RIZVGEMZBPEENZ-GGYAULFJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 723.87, ALogP 4.62, HBA 7, HBD 4, PSA 167.03, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCC/C(=C1\SC(=S)N(CC(=O)O)C1=O)c1ccccc1
InChIKey: ICLJHOWFBIKPDB-IMVLJIQESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 517.8, ALogP 8.6, HBA 4, HBD 1, PSA 57.61, QED 0.11
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: LARGCCICCRRFQG-CHHVJCJISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.9, ALogP 3.79, HBA 7, HBD 2, PSA 112.78, QED 0.23
Compound (SMILES): O=C1/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1
InChIKey: WSACRMYTMAYKCV-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.5, ALogP 2.09, HBA 9, HBD 2, PSA 100.08, QED 0.45
Compound (SMILES): Nc1nc(=O)c2c(ncn2COCCOCc2ccccc2)c(=O)[nH]1
InChIKey: TZRXWOBFYHRJMN-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus helicase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.34, ALogP 0.25, HBA 8, HBD 2, PSA 125.12, QED 0.59
Compound (SMILES): N#Cc1c(Cl)cc(Cl)cc1-c1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: WKWGOYUOKKHVBD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 362.17, ALogP 3.76, HBA 4, HBD 1, PSA 95.23, QED 0.5
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: WJWBVNIJPMKGJW-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 3.92, HBA 5, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HGLKSJLIZCXTFK-SEAKOTFTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1254.47
Compound (SMILES): CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl
InChIKey: YXLKUMXBZZUGHU-FKBYEOEOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against hepatitis C virus NS3 protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 663.12, ALogP 2.98, HBA 7, HBD 6, PSA 200.23, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: VYJNKXXRIBVNPD-FZIOBWNGSA-N
Target: Hepatitis C virus NS4A protein (SINGLE PROTEIN), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C NS4A protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1342.72
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: MQFPIRFODWNQIO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: UKYKMHCRGDLWRH-IRZAZAFESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS2/3 protease
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1682.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: CQNWTKHEHISVFS-VDPHJYOQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS2/3 protease
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1809.2
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3cc(Cl)ccc3O)C2=O)cc(OC)c1OC
InChIKey: HWJLPBJFPGOKAC-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 494.98, ALogP 3.91, HBA 8, HBD 2, PSA 97.33, QED 0.34
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(F)cc3Cl)cc2O1
InChIKey: HRLIFFYSYMIPQF-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 408.85, ALogP 4.89, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIKey: RVEPOYQRHGOYMW-RIYZIHGNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.91, ALogP 4.89, HBA 6, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)o1
InChIKey: OJNUJVDZJSIQQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.23, ALogP 2.24, HBA 4, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): CC(C)NCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: DNLHZFKGAAHGFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 495.45, ALogP 6.83, HBA 3, HBD 3, PSA 76.95, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O)C(N)=O
InChIKey: WOILAUGNVBWUBE-MJCUULBUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 552.67, ALogP 1.31, HBA 6, HBD 6, PSA 204.99, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: VOLDICALPOCCPU-BOGNAVKCSA-N
Target: Hepatitis C virus NS4A protein (SINGLE PROTEIN), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS4A active site
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1470.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: MPTVPHGPZKXMKP-KYRWDIRYSA-N
Target: Hepatitis C virus NS4A protein (SINGLE PROTEIN), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS4A active site
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 955.21, ALogP -1.94, HBA 12, HBD 13, PSA 380.75, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: VBNKTBYUKJAMRW-QAULDMTGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS4A binding region of NS3 protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 2217.8