lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: FJKQCZAIQHRDHC-KNXHFOKOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 695.84, ALogP 5.82, HBA 7, HBD 4, PSA 136.84, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIKey: ISDDMLODBITQPG-MPQUPPDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 657.86, ALogP 5.45, HBA 7, HBD 3, PSA 128.05, QED 0.09
Compound (SMILES): COc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2
InChIKey: GFDIOSFYUDYNIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 HXB2 integrase strand transfer activity by microtiter assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.37, ALogP 3.26, HBA 4, HBD 1, PSA 62.66, QED 0.79
Compound (SMILES): COc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)NC2
InChIKey: XRBIRQRZNGSARA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 HXB2 integrase strand transfer activity by microtiter assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.34, ALogP 2.92, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): COc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: QMXPMYKXLRRXLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 HXB2 integrase strand transfer activity by microtiter assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.45, ALogP 4.97, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIKey: ACGUPURFNDYXDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 HXB2 integrase strand transfer activity by microtiter assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.47, ALogP 2.65, HBA 5, HBD 1, PSA 90.81, QED 0.69
Compound (SMILES): CN1Cc2c(c(O)c3ncc(Cc4ccc(F)c(Cl)c4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIKey: OXVUJFNJJBBQAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 HXB2 integrase strand transfer activity by microtiter assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.92, ALogP 3.31, HBA 5, HBD 1, PSA 90.81, QED 0.64
Compound (SMILES): CCCCOc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(OC)c2)CC1.Cl.Cl
InChIKey: AEMDMAOJXLQSNW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 586.82, ALogP 8.06, HBA 5, HBD 3, PSA 88.85, QED 0.15
Compound (SMILES): COc1ccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OC)CC2)cc1.Cl.Cl
InChIKey: AGXXDNLBUIDDJM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OC(F)(F)F)CC2)c1.Cl.Cl
InChIKey: BHLVESCPAMPYDF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 598.71, ALogP 7.78, HBA 5, HBD 3, PSA 88.85, QED 0.22
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCC(F)(F)F)CC2)c1.Cl.Cl
InChIKey: PHVSUNVVMCVENR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 612.74, ALogP 7.83, HBA 5, HBD 3, PSA 88.85, QED 0.2
Compound (SMILES): COCCN(C(=O)Cc1ccc(Cl)cc1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: RMMUDGAIHYRSFJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 461, ALogP 3.99, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): COCCN(C(=O)Cc1ccccc1Br)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: WWMHDPBRIAEOOK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 4828 nM (pChEMBL 5.320000171661377)
Descriptors: MW 505.45, ALogP 4.1, HBA 5, HBD 0, PSA 51.24, QED 0.51
Compound (SMILES): C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N
InChIKey: VTMVHDZWSFQSQP-VBNZEHGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 245.37, ALogP 3.11, HBA 2, HBD 2, PSA 46.25, QED 0.74
Compound (SMILES): COCCN(C(=O)c1sccc1Cl)[C@H]1c2ccccc2C=C[C@@H]1N1CCN(c2ccccc2)CC1
InChIKey: VYQHDBXDUIVOEH-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 508.09, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: FHKZHOZHULTQJI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.78, ALogP 3.95, HBA 6, HBD 2, PSA 75.47, QED 0.76
Compound (SMILES): CCOc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: RFRZSMIYYCXYNL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.81, ALogP 4.34, HBA 6, HBD 2, PSA 75.47, QED 0.73
Compound (SMILES): Cc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: QVCCDDRAHNCHNO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.79, ALogP 4.25, HBA 5, HBD 2, PSA 66.24, QED 0.74
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1OC
InChIKey: UTWGFIMJBOZKAO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 364.81, ALogP 3.95, HBA 7, HBD 2, PSA 84.7, QED 0.73
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: PKPFNTFRQQQTRZ-IZCXSWDTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 553.77, ALogP 4.38, HBA 5, HBD 1, PSA 86.79, QED 0.45
Compound (SMILES): CCN(C(=O)Cc1cccc(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: BKSQFACSRZWUHK-WNWQKLGWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 510.12, ALogP 5.63, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CCN(C(=O)Cc1ccc(Cl)cc1Cl)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: JLIFFPLWLAEVIL-QVWGJOIVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 544.57, ALogP 6.29, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCN(C(=O)Cc1ccc(C)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: DJELOVCIKWYXEF-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 489.7, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): Oc1ccc(/C=N/C2CCCCC2)c(O)c1
InChIKey: UGMBMYJAUTUEJB-NTEUORMPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.28, ALogP 2.85, HBA 3, HBD 2, PSA 52.82, QED 0.75
Compound (SMILES): COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: SJKXQWZJYOQHJG-PBCMMTHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.5, ALogP 5.75, HBA 3, HBD 2, PSA 49.69, QED 0.67
Compound (SMILES): COc1ccc(F)cc1[C@@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-MFKMUULPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-VXGBXAGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 27240 nM (pChEMBL 4.570000171661377)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-NWDGAFQWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 97180 nM (pChEMBL 4.010000228881836)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 51020 nM (pChEMBL 4.289999961853027)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-OLZOCXBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 34790 nM (pChEMBL 4.460000038146973)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 30320 nM (pChEMBL 4.519999980926514)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CNC3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: IMGVBNUGILZVLF-GFDAQUBOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 426.5, ALogP 0.84, HBA 6, HBD 2, PSA 94.27, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4[nH]nnc4c3)[C@H]21)C(C)(C)C
InChIKey: LOZPZKNLDREQDD-CPHCCSARSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.59, ALogP 1.21, HBA 6, HBD 4, PSA 132.11, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nonc4c3)[C@H]21)C(C)(C)C
InChIKey: BNNPYNORGFBPSQ-CPHCCSARSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.57, ALogP 1.47, HBA 7, HBD 3, PSA 129.46, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C3COc4ccccc43)[C@H]21)C(C)(C)C
InChIKey: PIFSVAAAEYDWOT-OXMYPRSPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.61, ALogP 1.8, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3coc4ccccc34)[C@H]21)C(C)(C)C
InChIKey: LFKRHTZPPCDUBN-PNIWUYDQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.6, ALogP 2.68, HBA 5, HBD 3, PSA 103.68, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)c1)c1ccccc1
InChIKey: LXULCPVDXVJLBH-XGZFDELHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 632.85, ALogP 5.77, HBA 5, HBD 4, PSA 93.7, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)c1)c1ccc(F)cc1
InChIKey: KYUJVELECIVHKH-NOWQQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 650.84, ALogP 5.91, HBA 5, HBD 4, PSA 93.7, QED 0.12
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: HOBGGJRCUJAVDE-MPQUPPDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 612.86, ALogP 5.54, HBA 5, HBD 3, PSA 84.91, QED 0.17
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(N(C)C2CN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: GLTOZZZHJGDTFD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.65, ALogP 4.71, HBA 4, HBD 0, PSA 39.68, QED 0.53
Compound (SMILES): COCCN[C@H]1c2ccccc2CC[C@@H]1c1ccsc1
InChIKey: XFZOACPROGGFGC-SJORKVTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: DNZKUFQHNRWFLR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 413.56, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)NC1CCCCC1
InChIKey: OEXBTVYBXHYQFA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 361.49, ALogP 3.24, HBA 4, HBD 2, PSA 62.83, QED 0.73
Compound (SMILES): CCOc1ccc(-c2snnc2-c2cc(CC)c(O)cc2O)cc1
InChIKey: DUXCVYIPXRRATG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.42, ALogP 4.24, HBA 6, HBD 2, PSA 75.47, QED 0.73
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(Cl)c(O)c(Cl)c2O)cc1
InChIKey: MJKIORSQUNNUCG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.23, ALogP 4.6, HBA 6, HBD 2, PSA 75.47, QED 0.71
Compound (SMILES): CCOc1ccc(-c2snnc2-c2cc(CC)c(O)c(Cl)c2O)cc1
InChIKey: YLKROOFSLDEUBO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.87, ALogP 4.9, HBA 6, HBD 2, PSA 75.47, QED 0.66
Compound (SMILES): OCCn1nnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: QWDBOMATCGXNGX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 478.76, ALogP 3.47, HBA 4, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): CCN(C(=O)Cc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: NPIMTHZZVPIUQA-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 475.68, ALogP 4.98, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CCN(C(=O)Cc1ccccc1OC)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: XJCBQLAEMHNXSC-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 505.7, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): CCN(C(=O)C(C)(C)c1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: HUSIYLIXVFOCGJ-PEFOLFAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 503.73, ALogP 5.71, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 16370 nM (pChEMBL 4.789999961853027)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 7328 nM (pChEMBL 5.130000114440918)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 4576 nM (pChEMBL 5.340000152587891)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1
InChIKey: XPMTXFPUXPYNCB-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 3868 nM (pChEMBL 5.409999847412109)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): COc1ccc(F)cc1CCCCC1CCC(CCN)O1
InChIKey: KJRMGZKFHBXRRA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 3387 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.4, ALogP 3.44, HBA 3, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1B(O)O
InChIKey: PDSFQJYJMMJUTN-IXUJDMMCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.21
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-QXMJGDHLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): CC(C)=CCN1C(C2CC[C@H]3NCC[C@@H]23)=NC2C1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C
InChIKey: IGPMAWDBGXRVEJ-YPPULQSKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.58, ALogP 2.53, HBA 6, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3csc4ccccc34)[C@H]21)C(C)(C)C
InChIKey: VSALGTVNPILLCS-PNIWUYDQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.67, ALogP 3.15, HBA 5, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@H]21)C(C)(C)C
InChIKey: DBXXUGWDADCOGA-YZUZWNONSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 457.62, ALogP 2.35, HBA 4, HBD 3, PSA 93.78, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C
InChIKey: PCAICZHRVPCSTE-CEDHKZHLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.61, ALogP 2.49, HBA 4, HBD 3, PSA 93.78, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccn3)[C@H]21)C(C)(C)C
InChIKey: BVJVFSVEQPIZHI-SQIBXOBRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 458.61, ALogP 1.75, HBA 5, HBD 3, PSA 106.67, QED 0.6
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(N2CC3CCC(C2)N3C(c2ccccc2)c2ccccc2)CC1
InChIKey: WRSUHJNBESROTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 494.68, ALogP 5.24, HBA 4, HBD 0, PSA 39.68, QED 0.49
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(N2C3CCC2CN(C(c2ccccc2)c2ccccc2)C3)CC1
InChIKey: WPATYPNXFWWASD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 494.68, ALogP 5.24, HBA 4, HBD 0, PSA 39.68, QED 0.49
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/CCC[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: LUSMPDMKQNFYAA-VTGVEZJUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.52, ALogP 4.29, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: GCBOTYIYQPSXPF-NIMNIQMXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.53, ALogP 4.45, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C\C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: GCBOTYIYQPSXPF-FDXUBCHLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.53, ALogP 4.45, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/C[C@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: KRWOPGUNSVTHDU-ILKUKMHBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.54, ALogP 4.53, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: HVUZUUHHWJUMRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.44, ALogP 4.45, HBA 4, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: YELZGEFNOOXIBO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.43, ALogP 4.33, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZJRNSOVTLOHNKX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.55, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: MMAOLMZXLNWBTH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.57, ALogP 4.33, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)C1CCCCC1
InChIKey: UFXSDNPTJRZFCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.47, ALogP 3.31, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: VXLNELSTYPRMEW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 492.79, ALogP 3.86, HBA 4, HBD 1, PSA 50.94, QED 0.52
Compound (SMILES): OCCCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: QPPLJZPHIKZFHE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 492.79, ALogP 3.86, HBA 4, HBD 1, PSA 50.94, QED 0.52
Compound (SMILES): O=P(O)(O)OCCCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: FOVIOQOEMJKJDX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 572.77, ALogP 3.98, HBA 5, HBD 2, PSA 97.47, QED 0.24
Compound (SMILES): CN1CCN(CCCn2nnc3c(Br)c(Br)c(Br)c(Br)c32)CC1
InChIKey: GUFUTNSTANSZLU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 574.94, ALogP 4.12, HBA 5, HBD 0, PSA 37.19, QED 0.41
Compound (SMILES): CCN(C(=O)NCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: QLEJJPXFHLHHDG-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 490.69, ALogP 5.12, HBA 3, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CCN(C(=O)N(C)c1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: SBNNDGTUZRHEAY-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 490.69, ALogP 5.47, HBA 3, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: HUXMKUMBJXCMBH-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 491.68, ALogP 5.55, HBA 4, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): CCN(C(=O)Oc1ccc(Cl)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: TUKDLWNHHAZMOP-YQAGWJQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 512.09, ALogP 6.06, HBA 4, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2C(C)C(=O)c1ccc(O)c(O)c1
InChIKey: WFYNUIGRICUJRJ-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Binding affinity to Escherichia coli K12 KAS 3 expressed in Escherichia coli BL21 by fluorescence quenching analysis
Measurement: Kd = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 358.35, ALogP 2.85, HBA 7, HBD 2, PSA 102.29, QED 0.48
Compound (SMILES): CCSc1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: UWMDBDYLNJITCD-YFHOEESVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 248.31, ALogP 1.98, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccs3)cc2)N1
InChIKey: FFMNALVOYZWDTH-FLIBITNWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 270.31, ALogP 2.6, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Nn1c(SC(C(=O)O)c2ccccc2)nc2ccc(Br)cc2c1=O
InChIKey: PFGXJDTYIGQGBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production by radioimmunoassay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 406.26, ALogP 2.79, HBA 6, HBD 2, PSA 98.21, QED 0.39
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)C(F)(F)F
InChIKey: UHZNYFAKYFSLSR-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): COc1ccccc1N1CCc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LVTHXSQLBBBEBH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 442.35, ALogP 5.03, HBA 4, HBD 1, PSA 68.45, QED 0.62
Compound (SMILES): CC(N)/C(F)=C1\CCC[C@@H]1C#N.Cl
InChIKey: RUGYACFOPHXNQP-OSWZLHSHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 168.22, ALogP 1.88, HBA 2, HBD 1, PSA 49.81, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N3CCc4ccccc43)[C@H]21)C(C)(C)C
InChIKey: FJAKNADBBZKKLG-CRDRRFEFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.63, ALogP 2.28, HBA 4, HBD 3, PSA 93.78, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C
InChIKey: PUCIIZPAQVRBTQ-GRYUFTJMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.66, ALogP 3.06, HBA 4, HBD 3, PSA 90.54, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1cccc2ccccc12)C(C)(C)C
InChIKey: FPXSXLPIQWNRHT-LQBOVUBWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.6, ALogP 2.7, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CC1
InChIKey: WSMWGDVMRLIBMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 370.42, ALogP 3.29, HBA 6, HBD 1, PSA 85.59, QED 0.58
Compound (SMILES): O=c1c2ccccc2n(CC(O)CN2CCCCC2)c2ccccc12
InChIKey: MWGWSCYABKNBMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.44, ALogP 3, HBA 4, HBD 1, PSA 45.47, QED 0.75
Compound (SMILES): O=c1c2ccccc2n(CC(O)CN2CCOCC2)c2ccccc12
InChIKey: OBBKJJKSBDHHDY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.41, ALogP 1.85, HBA 5, HBD 1, PSA 54.7, QED 0.74
Compound (SMILES): CCCCOc1ccc2cc(CC(C)N)ccc2c1
InChIKey: HQJXBGMWVQCDJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 257.38, ALogP 3.91, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CC(N)Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: KDDLNYYBHKHYRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 291.39, ALogP 4.31, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): CSc1ccc2cc(CC(C)N)ccc2c1
InChIKey: YTLQCSVRMANEOQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.36, ALogP 3.45, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): COc1ccc2cc(CC(C)NCc3ccccc3)ccc2c1
InChIKey: KYXRSMFSOLANEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.42, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CCCCOc1ccc2cc(CC(C)NCc3ccccc3)ccc2c1
InChIKey: YIPJGAAYIMEAQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 347.5, ALogP 5.74, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/C[C@@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: KRWOPGUNSVTHDU-ZMBBNFHZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 350.54, ALogP 4.53, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](Br)C4=O
InChIKey: OENGJHUJOCOEKU-ZWFNYGPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by DAS-ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.41, ALogP 5.3, HBA 3, HBD 0, PSA 43.37, QED 0.45
Compound (SMILES): O=C(CC1CCCCC1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: FZBRFVOKJYIMPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.5, ALogP 3.7, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: XRJYNMBTVXXQKR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 408.42, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: PJHHZXLCTNDDIK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.45, ALogP 3.99, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cccc(OCCCN2CCOCC2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: SCJRRJZTONQIAY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.48, ALogP 3.61, HBA 5, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): S=C(Nc1cccc(OCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GBXCUNVAUIPVLW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 429.63, ALogP 4.04, HBA 4, HBD 2, PSA 45.76, QED 0.5
Compound (SMILES): CN1CCN(CCCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)CC1
InChIKey: VPDRCZBCLYESRV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 574.94, ALogP 4.12, HBA 5, HBD 0, PSA 37.19, QED 0.41
Compound (SMILES): OCCCCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1
InChIKey: YEKCHJOVTIQCQD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 506.82, ALogP 4.25, HBA 4, HBD 1, PSA 50.94, QED 0.38
Compound (SMILES): OCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: ASJJTDYONFZUFP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 491.8, ALogP 4.47, HBA 3, HBD 1, PSA 38.05, QED 0.51
Compound (SMILES): ClCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: DFVGIEWEBNXHQP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant casein kinase 2 subunit alpha expressed in Escherichia coli BL21 (DE3) assessed as [32P] incorporation by liquid scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 510.25, ALogP 5.72, HBA 2, HBD 0, PSA 17.82, QED 0.29
Compound (SMILES): CCN(C(=O)Oc1ccc(F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: ZEONQRRAUWWTEG-YQAGWJQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 495.64, ALogP 5.55, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CCN(C(=O)c1ccc(F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: ROMDHEDAKJAJKM-YQAGWJQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 479.64, ALogP 5.19, HBA 3, HBD 1, PSA 52.65, QED 0.54