lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of 20% inactivated TTX-resistant human sodium channel Nav1.4 expressed in human HEK293 cells at 1 uM by patch-clamp electrophysiological assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: LWTPHINMYBPWKW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3CC3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): C[C@@]12CN(C(=O)Nc3ccnn3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: SWQLTIWVDZKVMH-SWYRRKHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.53, ALogP 3.3, HBA 5, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FAFWNGSTCOBJKT-NRFANRHFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human TP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: JMJJALVWBXMBRZ-QFIPXVFZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human TP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(Cl)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FGWQXWPDBISCQU-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: IIWBXJIMFARCEB-NRFANRHFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human TP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: WMUFBYGHMKJROO-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 500.55, ALogP 4.55, HBA 7, HBD 1, PSA 90.23, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: CLCVZIUBJHRUGU-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VVMZTWUJULFMLF-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human TP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human TP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-LPHOPBHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-DOMZBBRYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-SWLSCSKDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-CJNGLKHVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-XJKSGUPXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-RISCZKNCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-BXUZGUMPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-GXFFZTMASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-MFKMUULPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): c1ccc2cc([C@]34CCC[C@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-DLBZAZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-SJORKVTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-RISCZKNCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN by microfluidic mobility shift assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): Nc1c2c(=O)[nH]c(-c3ccccc3)cc2nn1-c1ccccc1
InChIKey: GDGRRDMNAXWFDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by microfluidic mobility shift assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 302.34, ALogP 2.96, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2ccccc2c1=O
InChIKey: JNHOMPJUMGTTSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: ZTYHXBUDOSNOCB-WEVVVXLNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.77, ALogP 4.01, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-SANMLTNESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human arginase 1 using L-arginine as substrate by surface plasmon resonance assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 174.99
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: LWTPHINMYBPWKW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FAFWNGSTCOBJKT-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: JMJJALVWBXMBRZ-QFIPXVFZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(Cl)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FGWQXWPDBISCQU-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: IIWBXJIMFARCEB-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: CLCVZIUBJHRUGU-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VVMZTWUJULFMLF-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-DOMZBBRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-SWLSCSKDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-CJNGLKHVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-XJKSGUPXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-RISCZKNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-GXFFZTMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-MFKMUULPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): c1ccc2cc([C@]34CCC[C@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-DLBZAZTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-SJORKVTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-RISCZKNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN by microfluidic mobility shift assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: ZTYHXBUDOSNOCB-WEVVVXLNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.77, ALogP 4.01, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-SANMLTNESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8I384
Assay: Inhibition of Plasmodium falciparum arginase using L-arginine as substrate by colorimetric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of fully inactivated TTX-resistant human sodium channel Nav1.4 expressed in human HEK293 cells at 1 uM by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FAFWNGSTCOBJKT-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: JMJJALVWBXMBRZ-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(Cl)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FGWQXWPDBISCQU-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: IIWBXJIMFARCEB-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: CLCVZIUBJHRUGU-NRFANRHFSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-DOMZBBRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-SWLSCSKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-CJNGLKHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-XJKSGUPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-RISCZKNCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-GXFFZTMASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-MFKMUULPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-RISCZKNCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by high throughput single cell planar patch clamp method
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by microfluidic mobility shift assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: ZTYHXBUDOSNOCB-WEVVVXLNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.77, ALogP 4.01, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-SANMLTNESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of BALB/c mouse 5'-His6-tagged 3'-FLAG-tagged FAP fused with ECD expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: JMJJALVWBXMBRZ-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: IIWBXJIMFARCEB-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: CLCVZIUBJHRUGU-NRFANRHFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-SQ29548 from human TP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK by microfluidic mobility shift assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 174.99
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of fully inactivated TTX-resistant human sodium channel Nav1.3 expressed in human HEK293 cells at 1 uM by patch-clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43