lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIKey: OJCRNYZGLJWTTC-IIKZURRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.46, ALogP 3.13, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)F)CC[C@]314
InChIKey: TUIFNBATPUWTSR-FPZVKAKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.45, ALogP 3.43, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314
InChIKey: IBRKUOKBPODPAG-NWKBEHDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 442.44, ALogP 3.72, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: FOJXQGHMKSHECK-QXDXPAAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 8.89 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.48, ALogP 3.25, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: ZSMAGMCBOOIRNX-XXCZMEBESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 414.51, ALogP 3.64, HBA 5, HBD 2, PSA 65.82, QED 0.67
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIKey: ZTZJBSOOYPRHDV-QXDXPAAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 418.47, ALogP 3.2, HBA 5, HBD 2, PSA 65.82, QED 0.67
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC(F)F)CC[C@]314
InChIKey: UULHRXOCFWRJRG-WWXLJHPUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 436.46, ALogP 3.49, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314
InChIKey: FBQJOEBDBGIZOL-QCXVOOQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 454.45, ALogP 3.79, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): O=C(O)C1CC(=O)N(CC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccc(Cl)cc2)S1
InChIKey: GLSLQFUJAMYDQX-FLFQWRMESA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of nucleocytoplasmic OGT (unknown origin)
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 432.97, ALogP 4.96, HBA 4, HBD 1, PSA 69.97, QED 0.73
Compound (SMILES): OC[C@H]1O[C@H](OC(COc2ccc3ccccc3c2)COc2ccc3ccccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: RCZAKMGKDSJMNU-PNHLWVRCSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Antagonist activity at DC-SIGN-CRD (unknown origin) by competitive binding assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 506.55, ALogP 2.64, HBA 8, HBD 4, PSA 117.84, QED 0.27
Compound (SMILES): COc1ccc(OC(COc2ccc(O)cc2)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: NWIZBYWAZGVXLK-HQSVKEIBSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.46, ALogP 0.04, HBA 10, HBD 5, PSA 147.3, QED 0.33
Compound (SMILES): COc1ccc2ccc(OCC(COc3ccc4ccc(C(=O)O)cc4c3)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2c1
InChIKey: PUYQYUVDIPNULB-VRIHHSKCSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 580.59, ALogP 2.34, HBA 10, HBD 5, PSA 164.37, QED 0.18
Compound (SMILES): COC(=O)c1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2c1
InChIKey: OGYQPCFUYQKBRR-FEPUREDNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 594.61, ALogP 2.43, HBA 11, HBD 4, PSA 153.37, QED 0.19
Compound (SMILES): O=C(O)c1ccc(OCC(COc2cccc3ccccc23)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: LJICEZBWRJZZJW-XTLSKMCISA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.5, ALogP 1.18, HBA 9, HBD 5, PSA 155.14, QED 0.27
Compound (SMILES): O=C(O)Cc1ccc(OCC(COc2cccc3ccccc23)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: FUJBTSKAXOCLEC-TWPSBACFSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed in Escherichia coli HM125 by competitive binding assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 514.53, ALogP 1.11, HBA 9, HBD 5, PSA 155.14, QED 0.25
Compound (SMILES): O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O
InChIKey: KYLBEQUYHODPLX-UHFFFAOYSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of human laforin using pNPP substrate by spectrophotometry
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 365.21, ALogP 4.21, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): COc1ccc(-n2cnnn2)cc1CO[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: UEJRZPRARNAEGQ-PMACEKPBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 365.44, ALogP 2.68, HBA 7, HBD 1, PSA 74.09, QED 0.72
Compound (SMILES): COc1ccc(-n2nnnc2C)cc1CO[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DYWKKTAJJCSHMC-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 379.46, ALogP 2.99, HBA 7, HBD 1, PSA 74.09, QED 0.71
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CO[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: MZXKMPCJVWNMRA-OALUTQOASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 433.43, ALogP 3.7, HBA 7, HBD 1, PSA 74.09, QED 0.64
Compound (SMILES): COc1ccc(-n2nnnc2C)cc1COCC1(c2ccccc2)CCNCC1
InChIKey: CTRCKPCRPOVKKX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.49, ALogP 2.82, HBA 7, HBD 1, PSA 74.09, QED 0.67
Compound (SMILES): Cc1nnnn1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: INGFJIBWWUNNQL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 431.46, ALogP 3.83, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-n2nnnc2C(F)(F)F)c1
InChIKey: FCEHSHIDOMJCPN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.43, ALogP 4.54, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2nnn[nH]2)c1
InChIKey: UZKYNGFCRNTQPY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.44, ALogP 3.72, HBA 5, HBD 2, PSA 75.72, QED 0.64
Compound (SMILES): Cn1nnnc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: YBONVDRNZRBMIK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.46, ALogP 3.73, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): Cn1nnc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)n1
InChIKey: UZYVDYRJTQGWTR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.46, ALogP 3.73, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccccc2)c1
InChIKey: SRMXHUHLADNSJU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 425.49, ALogP 6.21, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccncc2)c1
InChIKey: ZGGPGUNRCMKGJY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.48, ALogP 5.61, HBA 3, HBD 1, PSA 34.15, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccccn2)c1
InChIKey: MKLPQTSLHXOEGQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.48, ALogP 5.61, HBA 3, HBD 1, PSA 34.15, QED 0.56
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccco2)c1
InChIKey: STYGRMVBZWGQRW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.46, ALogP 5.8, HBA 3, HBD 1, PSA 34.4, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2nccs2)c1
InChIKey: SXLSEEFJRQZZLR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.51, ALogP 5.67, HBA 4, HBD 1, PSA 34.15, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc3ccccc3c2)c1
InChIKey: HHTIYKWLSACTBN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.55, ALogP 7.36, HBA 2, HBD 1, PSA 21.26, QED 0.31
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2cccc3ccccc23)c1
InChIKey: SSAVZJUOGAUDHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.55, ALogP 7.36, HBA 2, HBD 1, PSA 21.26, QED 0.31
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccccc2Cl)c1
InChIKey: PTYBQAYYRZLFJE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 459.94, ALogP 6.86, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): Fc1ccccc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: GKARMLTVERVHKG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.48, ALogP 6.35, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): Cc1ccccc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: OYMXEHPKUAGZNE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.52, ALogP 6.52, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: WKDDEUFKRKNLLN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 470.49, ALogP 6.12, HBA 4, HBD 1, PSA 64.4, QED 0.33
Compound (SMILES): COc1ccccc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: HNTNXUWJIDLFAO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 455.52, ALogP 6.22, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): Cc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIKey: PVXXVXKXEVALQK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.52, ALogP 6.52, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIKey: IEHYCCXHMLINGC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.5, ALogP 6.08, HBA 3, HBD 1, PSA 45.05, QED 0.49
Compound (SMILES): Fc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIKey: WKQGFMCMAXSZAY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.48, ALogP 6.35, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): Nc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIKey: VZJOKDIQHUXBEA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.51, ALogP 5.79, HBA 3, HBD 2, PSA 47.28, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIKey: KFOZHMKOWWOQLK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 470.49, ALogP 6.12, HBA 4, HBD 1, PSA 64.4, QED 0.33
Compound (SMILES): Oc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIKey: JIUPIJUTJMZDMM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.49, ALogP 5.92, HBA 3, HBD 2, PSA 41.49, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc3c(c2)OCO3)c1
InChIKey: WJNZUDACYWRORF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.5, ALogP 5.94, HBA 4, HBD 1, PSA 39.72, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: JJNCMVRANOZYSH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.49, ALogP 7.23, HBA 2, HBD 1, PSA 21.26, QED 0.37
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc(Cl)cc2)c1
InChIKey: BGJRNIULMOQHMR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 459.94, ALogP 6.86, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: GRUCCLVNQQRADI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.53, ALogP 6, HBA 4, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): Fc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: JSPOESIPSSVBCT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.48, ALogP 6.35, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: PSKFTBADXOJHMX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 439.52, ALogP 6.52, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CN(C)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: AYHSCBGJZCCERQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.56, ALogP 6.28, HBA 3, HBD 1, PSA 24.5, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: IERMTZRDHWBUPI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 470.49, ALogP 6.12, HBA 4, HBD 1, PSA 64.4, QED 0.33
Compound (SMILES): CCOc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: SLCQOYUIJVVPBF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 469.55, ALogP 6.61, HBA 3, HBD 1, PSA 30.49, QED 0.4
Compound (SMILES): Oc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: ZESAIGASSACQRV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 441.49, ALogP 5.92, HBA 3, HBD 2, PSA 41.49, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: JBBNFYOJSDECNB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 455.52, ALogP 6.22, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: CKTOCNIMPWRZSV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 450.5, ALogP 6.08, HBA 3, HBD 1, PSA 45.05, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F
InChIKey: RERNQPGOCICOTR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.49, ALogP 6.22, HBA 3, HBD 1, PSA 45.05, QED 0.44
Compound (SMILES): N#Cc1c(F)cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F
InChIKey: VJMCJPYZVZHUKD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 486.48, ALogP 6.36, HBA 3, HBD 1, PSA 45.05, QED 0.41
Compound (SMILES): N#Cc1cc(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F
InChIKey: LAYIEUXASKSEGX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 486.48, ALogP 6.36, HBA 3, HBD 1, PSA 45.05, QED 0.41
Compound (SMILES): N#Cc1c(F)c(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c(F)c1F
InChIKey: UIHAXJYWFWQPHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 522.46, ALogP 6.64, HBA 3, HBD 1, PSA 45.05, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1Cl
InChIKey: VTVCZIHIGNJHON-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.95, ALogP 6.74, HBA 3, HBD 1, PSA 45.05, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)ccc1C#N
InChIKey: WLQSLLDHJGPWEI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.53, ALogP 6.39, HBA 3, HBD 1, PSA 45.05, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)nc1
InChIKey: KXYNWEKMOVPIGP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 451.49, ALogP 5.48, HBA 4, HBD 1, PSA 57.94, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cn1
InChIKey: TUNPJDGJDUTKTB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 451.49, ALogP 5.48, HBA 4, HBD 1, PSA 57.94, QED 0.54
Compound (SMILES): CN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: AGAVJQRYUXAJGE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 464.53, ALogP 6.42, HBA 3, HBD 0, PSA 36.26, QED 0.42
Compound (SMILES): CCN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: HNLCQMZJSHLFJU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 478.56, ALogP 6.81, HBA 3, HBD 0, PSA 36.26, QED 0.37
Compound (SMILES): CC(C)N1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: IMGUYNHHTVEEHW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 492.59, ALogP 7.2, HBA 3, HBD 0, PSA 36.26, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCN(C4CC4)CC3)cc(C(F)(F)F)c2)cc1
InChIKey: JJSFBTVUNKEJKM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.57, ALogP 6.96, HBA 3, HBD 0, PSA 36.26, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCN(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)cc1
InChIKey: GZVJFRDNFCQFAH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.63, ALogP 7.99, HBA 3, HBD 0, PSA 36.26, QED 0.23
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1c1cccc(OC)c1
InChIKey: LCNHSIDFXWNVAK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-gp expressed in mouse T-cell lymphoma assessed as potentiation of daunorubicin-induced cellular toxicity by measuring daunorubicin IC50 at 10 uM by MTT assay (Rvb = 8.26 +/- 0.62 uM)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.49, ALogP 5.29, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cc4)C[C@H]3C)nc21
InChIKey: MQKKAQLHMBBFHM-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccc4F)C[C@H]3C)nc21
InChIKey: DJELAMXUNKZXCL-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 49970 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cccc(F)c4)C[C@H]3C)nc21
InChIKey: ZJCWMJGOWBGMOH-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 23830 nM (pChEMBL 4.619999885559082)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cn4)C[C@H]3C)nc21
InChIKey: MLKYZAOUHNKPGX-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 422.47, ALogP 2.11, HBA 9, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccc4)C[C@H]3C)nc21
InChIKey: RQPQGMWYGNBUKK-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 16940 nM (pChEMBL 4.769999980926514)
Descriptors: MW 403.49, ALogP 2.58, HBA 8, HBD 1, PSA 84.81, QED 0.56
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccn4)C[C@H]3C)nc21
InChIKey: HOMZMCWVXKVXLX-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 25460 nM (pChEMBL 4.590000152587891)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cccnc4)C[C@H]3C)nc21
InChIKey: ANVXHXGEVYBTKN-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 22290 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccncc4)C[C@H]3C)nc21
InChIKey: GSHURFXAZDZQNT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ncccn4)C[C@H]3C)nc21
InChIKey: UGNIFDZRCGZKQD-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 405.47, ALogP 1.37, HBA 10, HBD 1, PSA 110.59, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1
InChIKey: AVHLJSGXVGYCKK-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1cccc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)c1
InChIKey: VHWVPUSSAQURNZ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 21060 nM (pChEMBL 4.679999828338623)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cc1
InChIKey: SAFUTBJYBAFUQI-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cnn(C)c4)C[C@H]3C)nc21
InChIKey: RDJIFVXEHXFTIX-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.48, ALogP 1.31, HBA 10, HBD 1, PSA 102.63, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ncc(C)s4)C[C@H]3C)nc21
InChIKey: JQQRLDARMNMUCR-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 5847 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.53, ALogP 2.34, HBA 10, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cnc(C)s4)C[C@H]3C)nc21
InChIKey: OVMXDDOSKRBABS-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 4289 nM (pChEMBL 5.369999885559082)
Descriptors: MW 424.53, ALogP 2.34, HBA 10, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4sc(C)nc4C)C[C@H]3C)nc21
InChIKey: SBASPANLGYDWOU-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.56, ALogP 2.65, HBA 10, HBD 1, PSA 97.7, QED 0.52
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4nsnc4Cl)C[C@H]3C)nc21
InChIKey: LAFTYKBPQFGFAN-SNVBAGLBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.94, ALogP 2.08, HBA 11, HBD 1, PSA 110.59, QED 0.5
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccccc1
InChIKey: RIGXBXPAOGDDIG-UHFFFAOYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43739
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 351.77, ALogP 3.08, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIKey: CGWBCAQMXJFWBU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 345.38, ALogP 3.04, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccccc3)n[nH]2)cc1
InChIKey: PRIDPYABHVEDIT-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.36, ALogP 2.63, HBA 3, HBD 5, PSA 119.68, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)c(OC)c1.Cl
InChIKey: MTVBKSBKALSPDR-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.41, ALogP 2.65, HBA 5, HBD 5, PSA 138.14, QED 0.33
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)c1.Cl
InChIKey: CSPPRXOAQDCHAZ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.41, ALogP 2.65, HBA 5, HBD 5, PSA 138.14, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)c1.Cl
InChIKey: QKOBFJNYOMMSOS-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.38, ALogP 2.94, HBA 3, HBD 5, PSA 119.68, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)cc1.Cl
InChIKey: YPCQKVFEJNRCFZ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.38, ALogP 2.64, HBA 4, HBD 5, PSA 128.91, QED 0.36
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)n[nH]2)cc1
InChIKey: CMHUFZNNEYROPA-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 354.8, ALogP 3.29, HBA 3, HBD 5, PSA 119.68, QED 0.36
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)n[nH]2)cc1
InChIKey: KEXPDPUHTHUVIO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 16130 nM (pChEMBL 4.789999961853027)
Descriptors: MW 399.25, ALogP 3.4, HBA 3, HBD 5, PSA 119.68, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)[nH]n1.Cl
InChIKey: ZQMJRLSXNRWLOO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.42, ALogP 2.81, HBA 5, HBD 5, PSA 145.98, QED 0.25
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n[nH]2)cc1
InChIKey: HFPKAGRSGJEIAO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 25430 nM (pChEMBL 4.590000152587891)
Descriptors: MW 378.39, ALogP 2.41, HBA 5, HBD 5, PSA 138.14, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)[nH]n1.Cl
InChIKey: WOXLHNOBQXHNOE-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 334.38, ALogP 2.94, HBA 3, HBD 5, PSA 119.68, QED 0.37
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)c1.Cl
InChIKey: SGVODAOOZLSIJL-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 348.41, ALogP 3.25, HBA 3, HBD 5, PSA 119.68, QED 0.37
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: JAAOIDBKNKQHRG-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 23870 nM (pChEMBL 4.619999885559082)
Descriptors: MW 354.8, ALogP 3.29, HBA 3, HBD 5, PSA 119.68, QED 0.36
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)n[nH]2)cc1
InChIKey: LTZQDAKGRWYYKO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 24530 nM (pChEMBL 4.610000133514404)
Descriptors: MW 338.35, ALogP 2.77, HBA 3, HBD 5, PSA 119.68, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)c1C.Cl
InChIKey: GRPYSCMPNQAKHJ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 348.41, ALogP 3.25, HBA 3, HBD 5, PSA 119.68, QED 0.37
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIKey: MCDBCLOCIPYEGN-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 23740 nM (pChEMBL 4.619999885559082)
Descriptors: MW 388.35, ALogP 3.65, HBA 3, HBD 5, PSA 119.68, QED 0.35
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)c1.Cl
InChIKey: JLOJYEOLPJYLIB-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.41, ALogP 3.25, HBA 3, HBD 5, PSA 119.68, QED 0.37