lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](OCC1(c2ccccc2)CC(NCc2n[nH]c(O)n2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BHOBTAHATOPTPK-QDAZHVTCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.47, ALogP 5.52, HBA 5, HBD 3, PSA 83.06, QED 0.35
Compound (SMILES): CN1CCC(CC2CCCCC2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: IGIPZNXRMAIRDF-PINQXYHISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 620.28, ALogP 5.18, HBA 5, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): CN1CCC(Cc2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: WKBZVEKXVKLZCR-PINQXYHISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 614.23, ALogP 4.45, HBA 5, HBD 2, PSA 67.92, QED 0.37
Compound (SMILES): C=CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-BTYIYWSLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): CCCC(CC1(C(=O)Nc2ccccn2)CCCC1)C(=O)O
InChIKey: YOYJZQJCZYIVFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 304.39, ALogP 3.47, HBA 3, HBD 2, PSA 79.29, QED 0.81
Compound (SMILES): CCCC(CC1(C(=O)Nc2ncccc2CC)CCCC1)C(=O)O
InChIKey: ACCFCBCLGRJMCS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 332.44, ALogP 4.03, HBA 3, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cc3C2)cc1.[Na+]
InChIKey: VJIDJIHPACCJGS-CZLOGHIXSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.55, ALogP 3.54, HBA 6, HBD 1, PSA 70.08, QED 0.57
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COC(=O)c1cc(I)ccc1N=[N+]=[N-]
InChIKey: QAAWZVVPVQTCBN-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.06, ALogP 3.02, HBA 3, HBD 0, PSA 75.06, QED 0.28
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCCc2ccccc21
InChIKey: NVONLYUUKCINFL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: DQJNUZLNTOXAIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 516.56, ALogP 5.83, HBA 5, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4ccccc4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: KFYBVRFVPSMIAT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.52, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1
InChIKey: LGWFAAILRNJWJB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c(O)c2cccnc21
InChIKey: ZIPZWNDBGWQOJC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.52, ALogP 1.57, HBA 9, HBD 3, PSA 165.97, QED 0.45
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCCN)ccc3N2)c(O)c2cccnc21
InChIKey: AGSAEKNMKLJJBT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.54, ALogP 2.05, HBA 9, HBD 3, PSA 148.9, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)C2(CCC(=O)O)CCCC2)s1
InChIKey: RRBLRNOIQXSNCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 297.38, ALogP 2.46, HBA 5, HBD 2, PSA 92.18, QED 0.84
Compound (SMILES): CCc1nnc(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)s1
InChIKey: USJQBYSRQCMORE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 401.53, ALogP 4.32, HBA 5, HBD 2, PSA 92.18, QED 0.65
Compound (SMILES): CCCC(CC1(NC(=O)C2Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: BCZSKNIKZJRWIB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 343.47, ALogP 3.72, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCc2ccc(cc2)CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: HMRRLDIAPZTWOI-IEWPRLFMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.79, ALogP 1.96, HBA 7, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCSCC1.O=C(O)C(F)(F)F
InChIKey: SGMMCZFCAZYVAI-CUZOEGLCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 583.24, ALogP 5.06, HBA 5, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIKey: FEDOWTIRUOLVSW-CUZOEGLCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 615.24, ALogP 3.74, HBA 6, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CCN(CC)CC(CC1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: BGUKCPVRPFHBPX-BGPAPEOQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 622.3, ALogP 5.43, HBA 5, HBD 2, PSA 67.92, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]1(c2cc(F)ccc2F)CCC[C@H](CCCO)C1
InChIKey: HKLAPOGFLJUIME-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.93, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=C(O)CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-QKKBWIMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): CCCC(CC1(C(=O)N[C@H](CO)Cc2ccccc2)CCCC1)C(=O)O
InChIKey: XLWZIHIVUQLEGZ-ZVAWYAOSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 361.48, ALogP 3.16, HBA 3, HBD 3, PSA 86.63, QED 0.6
Compound (SMILES): CCCC(CC1(C(=O)NCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIKey: ODYNFQAKYMVEJJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.9, ALogP 4.45, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: CTNVRGOKCPAVEY-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to chymotrypsin
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 502.58, ALogP 4.71, HBA 8, HBD 0, PSA 88.97, QED 0.33
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=N2
InChIKey: KPDDIYUZOMDXBX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 462.49, ALogP 2.53, HBA 8, HBD 2, PSA 122.88, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(Cl)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIKey: CRRUDWMTYYAPJT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 571.5, ALogP 9.46, HBA 4, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZGZQFVDGFSGGEA-UOLBIDDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1452.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: TYVVTKQIWOYDBM-AOLDKJKESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1353.63
Compound (SMILES): COc1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIKey: FJKCDOQEQCBQPZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 567.09, ALogP 8.81, HBA 5, HBD 1, PSA 73.58, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIKey: KCQLAJFCUNNGOR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 581.07, ALogP 8.5, HBA 5, HBD 2, PSA 101.65, QED 0.19
Compound (SMILES): Nc1nc(O)c2nc(CCCNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: LMPIPZMUJJNMSV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.46, ALogP 0.8, HBA 10, HBD 6, PSA 213.54, QED 0.22
Compound (SMILES): CCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: HFNAATWAYMXXOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.51, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: XAUCDVVKKLLZOA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.49, ALogP 4.8, HBA 5, HBD 2, PSA 92.43, QED 0.54
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1
InChIKey: IPKZCLGGYKRDES-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)OC(C)(C)C)ccc3N2)c(O)c2cccnc21
InChIKey: JZRJTXZRJNGADQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.61, ALogP 3.43, HBA 10, HBD 2, PSA 149.18, QED 0.43
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c(O)c2cccnc21
InChIKey: QPFDPLAJBAFSLP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.51, ALogP 2.61, HBA 9, HBD 2, PSA 146.67, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)C2(CC(CCC(C)C)C(=O)O)CCCC2)s1
InChIKey: ZCIGPBBBUAXLTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.52, ALogP 4.13, HBA 5, HBD 2, PSA 92.18, QED 0.68
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c1
InChIKey: PJFPFNLJMAFULO-BHGWPJFGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.4, ALogP 4.3, HBA 10, HBD 3, PSA 151.56, QED 0.24
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIKey: KXRDIOFRBCTDOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.47, ALogP 4.37, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C(=O)C(C)C)CC1.O=C(O)C(F)(F)F
InChIKey: VUROXFZRNHDJRV-SKZICHJRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 100.7 nM (pChEMBL 7)
Descriptors: MW 636.28, ALogP 4.81, HBA 5, HBD 2, PSA 84.99, QED 0.39
Compound (SMILES): CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(S(C)(=O)=O)CC1.O=C(O)C(F)(F)F
InChIKey: HLFKDIZUAINQPJ-YPPOXEGYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 644.28, ALogP 3.59, HBA 6, HBD 2, PSA 102.06, QED 0.41
Compound (SMILES): CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCCCC1.O=C(O)C(F)(F)F
InChIKey: HCDYQNYWASJREH-YPPOXEGYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 565.2, ALogP 5.5, HBA 4, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCOCC1.O=C(O)C(F)(F)F
InChIKey: YVZSRXSNBIPRLG-CUZOEGLCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 567.17, ALogP 4.34, HBA 5, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): OB1OCc2cc(C(F)(F)F)ccc21
InChIKey: BHYLHIVBNMYEPX-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 201.94
Compound (SMILES): O=C(O)CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: HMVCACBDXIUZTM-SZNDQCEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): COC(=O)/C=C/C[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-FITGOJDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): CCCC(CC1(C(=O)Nc2cc(C)ccn2)CCCC1)C(=O)O
InChIKey: RMFYECKSPNKOHX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 318.42, ALogP 3.78, HBA 3, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN(C)C)cc4)c(=O)c32)cc1
InChIKey: OQYKUOCGCZXLBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 476.54, ALogP 4.18, HBA 8, HBD 0, PSA 88.97, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(C#N)c3nc(C)n(-c4ccc(-c5ccccc5CN(C)C)cc4)c(=O)c32)cc1
InChIKey: WPDOZNXOLFQHAY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.57, ALogP 4.49, HBA 8, HBD 0, PSA 88.97, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1N2
InChIKey: AIPDTAGTECXKTJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 311.82, ALogP 4.96, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCOCC1)c1ccccc1N2
InChIKey: ISVAZLCELPGTDR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.81, HBA 4, HBD 1, PSA 36.86, QED 0.8
Compound (SMILES): O=C1CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: JGORQZKQHPVGIP-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.12, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): O=C1CCc2cc(Br)c(cc2Br)Oc2cc(cc(Br)c2O)CCN1
InChIKey: FZPRZWMNCDTIIJ-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.01, ALogP 5.08, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): O=C1CCc2ccc(cc2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: ZDPNXGGQOSNLLU-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.22, ALogP 3.55, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: QNVMARIKSCEIAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.48, ALogP 4.8, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCOc2ccccc21
InChIKey: ODORCXXMUXNBOZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.45, ALogP 4.25, HBA 6, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: FBPWULIEFJXVSR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 488.51, ALogP 5.05, HBA 5, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): CCCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: JTDWYOADUDFXCS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as MMTV-mediated transactivation of renilla luciferase gene in human A549 cells relative to Dexamethasone
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.53, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2occc2cn1
InChIKey: YMZFSPQBWIIQLA-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CCCC(CC1(C(=O)N[C@@H]2CC[C@H](C(N)=O)C2)CCCC1)C(=O)O
InChIKey: QESHLPVSQRLPLL-SMEJFCCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 338.45, ALogP 2.21, HBA 3, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCc2ccc(cc2)CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: MTACWIVLLGYNCN-PPVYVLOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 624.87, ALogP 3.35, HBA 8, HBD 5, PSA 145.86, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccco3)C2)cc1
InChIKey: YSIUWJZMRIHHCZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.46, ALogP 2.58, HBA 6, HBD 2, PSA 129.28, QED 0.68
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: SZQXWWGPBYKSPP-PAXAMTNXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.68, ALogP 1.71, HBA 6, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): COC(=O)/C=C/C[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: UBFWMYVCIZHIEY-JZENEWMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.95, ALogP 5.6, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): CCCC(CC1(C(=O)NC2(CO)CCCC2)CCCC1)C(=O)O
InChIKey: JSODVEKNFWAJKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 325.45, ALogP 2.86, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCC(CC1(C(=O)Nc2cn(CC)nn2)CCCC1)C(=O)O
InChIKey: CFNUIOLAENRJAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 322.41, ALogP 2.69, HBA 5, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(Br)cccc43)C(F)(F)F)cc12
InChIKey: GIVISDRWZOTJRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.32, ALogP 5, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3cccc(O)c3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIKey: RUIWVNXOFLUJFK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 448.46, ALogP 2.42, HBA 8, HBD 3, PSA 133.88, QED 0.41
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccc(O)cc3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIKey: DICKVVHGRXCLGO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.46, ALogP 2.42, HBA 8, HBD 3, PSA 133.88, QED 0.44
Compound (SMILES): O=C1CCc2ccc(c(I)c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: BSGKEDZPZSXTTA-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 488.12, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): O=C1CCNC(=O)CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: SXUIRPYMJKUCAW-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.3, ALogP 2.97, HBA 6, HBD 3, PSA 130.8, QED 0.43
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2c([N+](=O)[O-])cccc21
InChIKey: QPIVWEONKJJPRQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2sccc2c1
InChIKey: VHAJPVHGNQXFSO-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 286.4, ALogP 2.73, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1
InChIKey: AFLJKKMTBWNZFE-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 286.4, ALogP 2.73, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)O)ccc3N2)c(O)c2cccnc21
InChIKey: PUBSMRRYAFDRFE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.51, ALogP 2.17, HBA 9, HBD 3, PSA 160.18, QED 0.45
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccsc2cn1
InChIKey: NJNIZJCRCANYGV-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 287.39, ALogP 2.12, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCCC(CC1(C(=O)N[C@H]2CC[C@@H](C(N)=O)CC2)CCCC1)C(=O)O
InChIKey: OLJFAUHUGYPHKD-LNKTZMHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.48, ALogP 2.6, HBA 3, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=Nc3ccc(O)cc3)NC2=O)cc1
InChIKey: JWEILOGFOMOOHH-WJDWOHSUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.42, ALogP 3.35, HBA 5, HBD 2, PSA 64.93, QED 0.84
Compound (SMILES): CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1
InChIKey: CKWRBIRUEPSFAA-PKEPYMRNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.53, ALogP 4.78, HBA 5, HBD 0, PSA 45.14, QED 0.66
Compound (SMILES): CC(=O)NCc1ccc(O)c(-c2cccc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: VGMMFTPQUFFWLJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.47, ALogP 3.83, HBA 4, HBD 6, PSA 135.22, QED 0.22
Compound (SMILES): CCCC(CC1(C(=O)N[C@H](C)c2ccccc2)CCCC1)C(=O)O
InChIKey: SHLVYFJZGOGWOK-LDCVWXEPSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.46, ALogP 4.32, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCCC(CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: WRLJDWUKTUNXCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.49, ALogP 3.08, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4CO)cc3)cnc12
InChIKey: ASJJORPROMYORU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 496.52, ALogP 3.92, HBA 9, HBD 1, PSA 108.47, QED 0.34
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c3cccc4[N+](=O)[O-])C(F)(F)F)cc12
InChIKey: BFPGMZNBQDECJA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.42, ALogP 4.15, HBA 7, HBD 2, PSA 135.57, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=N2
InChIKey: SXYSELLEJCRTPX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 446.49, ALogP 2.83, HBA 7, HBD 2, PSA 113.65, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccc(F)cc32)CC1
InChIKey: LVISCEAMAYEIOJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 345.81, ALogP 3.91, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2
InChIKey: GGXMZDGJOAHEGN-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 448.32, ALogP 2.64, HBA 5, HBD 4, PSA 113.68, QED 0.46
Compound (SMILES): [N-]=[N+]=Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2
InChIKey: YQWNAKYARKZIHD-UHFFFAOYSA-N
Target: RyR1/FKBP12 (PROTEIN COMPLEX), Homo sapiens
UniProt: P21817
Assay: Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 complex assessed as increase in [3H]ryanodine binding
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.32, ALogP 4, HBA 5, HBD 3, PSA 136.42, QED 0.33
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2cc([N+](=O)[O-])ccc21
InChIKey: YEKRNFSCNXCMCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cccnc21
InChIKey: JYAGCEZVPMLYGB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.47, ALogP 2.41, HBA 8, HBD 3, PSA 133.88, QED 0.54
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
InChIKey: CXDMUUBLDHSHNL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): CCCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: OELJYWODVDGDGG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 353.49, ALogP 3.88, HBA 5, HBD 2, PSA 92.18, QED 0.7
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: AFFLBRXMACQRSP-FMUXCGTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.81, ALogP 2.21, HBA 8, HBD 5, PSA 145.86, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: YVEYBTMFDSNOKH-JVJLKXRTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 518.75, ALogP 1.04, HBA 7, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CC(C)N(C)C(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: CDUBDPSLROHHKZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 3.9, HBA 6, HBD 3, PSA 119.39, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: MLBYOWASRACYDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR assessed as rate of depletion of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.52, ALogP 3.94, HBA 6, HBD 4, PSA 128.18, QED 0.48
Compound (SMILES): CN(C)CCCC(=O)NCc1ccc(O)c(-c2cccc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: JIVHSZRMMVAHPL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.59, ALogP 4.16, HBA 5, HBD 6, PSA 138.46, QED 0.16
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)N5CCOCC5)ccc4O)c3O)cc2c1
InChIKey: BOUMHCYUMRQJGX-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.54, ALogP 3.74, HBA 5, HBD 6, PSA 147.69, QED 0.19
Compound (SMILES): C=CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: QYZZHKZREHQWLD-VFNWGFHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase expressed in SH-SY5Y cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.91, ALogP 6.05, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): Cc1oc2ccc(N3C[C@]4(CN5CCC4CC5)OC3=O)cc2c1C
InChIKey: CLZGMKCVZCUFQE-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 3.47, HBA 4, HBD 0, PSA 45.92, QED 0.8
Compound (SMILES): C1CNCCN1
InChIKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 86.14, ALogP -0.82, HBA 2, HBD 2, PSA 24.06, QED 0.4
Compound (SMILES): CCCC(CC1(C(=O)NC2Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: IJMNLPIVXCSBRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 343.47, ALogP 3.72, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CCCC4)cc3)cnc12
InChIKey: MQQBADQNPQFSSO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 549.63, ALogP 5.02, HBA 9, HBD 0, PSA 91.48, QED 0.25
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CCCC4)cc3F)cnc12
InChIKey: VBAWFAPJSYXGPR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 567.62, ALogP 5.16, HBA 9, HBD 0, PSA 91.48, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: YJVFQVDWQUJXRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity to rabbit f10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 520.59, ALogP 3.94, HBA 8, HBD 1, PSA 108.27, QED 0.35
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cc([N+](=O)[O-])ccc43)C(F)(F)F)cc12
InChIKey: VUBJMTZAKOQLNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.42, ALogP 4.15, HBA 7, HBD 2, PSA 135.57, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC
InChIKey: XGCKHIOYCGKJPR-BJLIEENSSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to complement C3
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1599.86
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KSDNMEGNCSHTNC-MZUDAGKNSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to complement C3
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1634.84
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: GXMWDSAFKZXTQC-OGCOPIPOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1630.88
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZTPZPGGQKAOPSL-ULRAUGTQSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to complement C3
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1648.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GDCQBVHNBRKQRM-OYZRLRPPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 1381.65
Compound (SMILES): O=C1CCNC(=O)CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: KAVCIWPHSSAORZ-UHFFFAOYSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Binding affinity to RYR1 channels by calcium mobilization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 512.2, ALogP 3.82, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cccc(F)c43)C(F)(F)F)cc12
InChIKey: WXXUKRKMEGOASI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21
InChIKey: OWAUSXIFTVKJHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3cc(F)ccc32)CC1
InChIKey: NBMDNUKKIXJADO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 345.81, ALogP 3.91, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CCCOc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: VSASKSJBZMWMNN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.55, ALogP 3.31, HBA 8, HBD 2, PSA 122.88, QED 0.55