lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCC(=O)N(Cc3ccccc3)C2)CC1
InChIKey: GLFJJJVLKJNYOY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 577.6, ALogP 7.46, HBA 3, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C
InChIKey: ONSDGSQYTZTOGO-XLIKFSOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for competitive Renin inhibitory activity against hog kidney renin; Non competitive
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 641.81, ALogP 1.38, HBA 8, HBD 6, PSA 197.4, QED 0.13
Compound (SMILES): C=CCc1c(N)ccc2cnccc12
InChIKey: NQGLNHXFYOXOIJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 184.24, ALogP 2.55, HBA 2, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): Nc1ccc2cnccc2c1N
InChIKey: IXGBYFWUZTWDPJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 159.19, ALogP 1.4, HBA 3, HBD 2, PSA 64.93, QED 0.57
Compound (SMILES): Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IVHTVHNCRZDRRG-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against Rat 5-hydroxytryptamine 7 receptor using [3H]5-HT
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCO[C@@]1(CC)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: IPMUUCRZGTZCPY-GCJKJVERSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 319.45, ALogP 4.44, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(C(=O)c2c3n(c4ccccc24)C(CN2CCOCC2)CC3)cc1
InChIKey: RRIKXSCKZOBQCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 390.48, ALogP 3.7, HBA 5, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): COc1ccc(CCN)cc1OC
InChIKey: ANOUKFYBOAKOIR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.24, ALogP 1.2, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccccc5)n4C)c3Cl)c2n1
InChIKey: QMOFUAFIOXKKNA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 572.49, ALogP 7.2, HBA 5, HBD 0, PSA 64.43, QED 0.18
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@]3(C)O
InChIKey: UIYKUTOPDMMXAX-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@]3(C)O
InChIKey: UIYKUTOPDMMXAX-DNVCBOLYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1noc(NC(=O)c2ccc(N)cc2)c1C
InChIKey: RNASZWMWORKEHC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 231.25, ALogP 2.13, HBA 4, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): Cc1noc(N(CC(=O)O)S(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: KQFRUSURCLCQKY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 325.35, ALogP 1.15, HBA 6, HBD 2, PSA 126.73, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3ccc(N(C)C)cc23)c1C
InChIKey: UPCKVVJCDDZLMD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3ccc(N)cc23)c1C
InChIKey: VNIWUSNBFHGNMD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2ccccc2)CCN1C[C@@H](N)CS
InChIKey: XNUGRKDPRCDTJX-SJORKVTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.52, ALogP 2.26, HBA 4, HBD 2, PSA 49.57, QED 0.75
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: BICXECMCJCNEDG-MOPGFXCFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.58, ALogP 3.41, HBA 4, HBD 2, PSA 49.57, QED 0.72
Compound (SMILES): C=CCN(C(=O)Cc1ccc(C(=O)c2ccc(C#N)cc2)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl
InChIKey: CVGKRCDLVKMYEG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 623.54, ALogP 7.63, HBA 6, HBD 0, PSA 88.22, QED 0.12
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CCc4ccc(C(=O)c5ccc(C#N)cc5)n4C)c3Cl)c2n1
InChIKey: CNHAEHBBRBWRJA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 611.53, ALogP 7.47, HBA 6, HBD 0, PSA 88.22, QED 0.16
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CCc4ccc(C(=O)c5ccc(Cl)nc5)n4C)c3Cl)c2n1
InChIKey: JRRFAJMJSZLVIL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 621.95, ALogP 7.64, HBA 6, HBD 0, PSA 77.32, QED 0.12
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)Nc3ccccc3)c(C(=O)O)c1O)CC2
InChIKey: XXPDIMHWYAFAPJ-PONZDJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 623.57, ALogP 4.22, HBA 10, HBD 7, PSA 215.08, QED 0.11
Compound (SMILES): Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VXFHXZLPYZXJKI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): Cc1nc(O)c2c(cc(CNCCO)c3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: DDEBKWXTBRITCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.37, ALogP 4.58, HBA 7, HBD 4, PSA 95.23, QED 0.31
Compound (SMILES): N[C@@H](CS)CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCOC1CC1
InChIKey: GYHJYVOLUAYUGE-MOPGFXCFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.59, ALogP 2.79, HBA 5, HBD 2, PSA 58.8, QED 0.65
Compound (SMILES): COCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: GKTZPBPAMFCBNI-MSOLQXFVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)O[C@@]23[C@@H](O)c4ccccc4[C@@H]2OC(=O)[C@@H]13
InChIKey: SJCQIKMJLOJSKF-RECADABPSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Escherichia coli phenylalanyl-tRNA synthetase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.35, ALogP 5.02, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc3c(N)cccc3c2)c1C
InChIKey: HTJPEVDLBKGUQT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2cccc(S(=O)(=O)Nc3onc(C)c3C)c2c1
InChIKey: GVWKKPXORPAABB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): N#Cc1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12
InChIKey: KSLIYXLLGYPJIR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 418.45, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.55
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1C[C@@H](N)CS
InChIKey: IWQXXMWFEZGUPJ-MSOLQXFVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.57, ALogP 2.88, HBA 4, HBD 2, PSA 49.57, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)on2)cc1
InChIKey: GELZTYZKNHMWFS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 315.35, ALogP 2.72, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChIKey: IEBRDNSKBQLFKS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 295.36, ALogP 2.36, HBA 5, HBD 2, PSA 98.22, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RYGJKZCQNUAGKW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: OOMVLVNXYPGDJY-JAKNUFFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 940.05, ALogP -0.79, HBA 13, HBD 12, PSA 361.43, QED 0.04
Compound (SMILES): Cn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IMOXPKLBVPNSID-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 433.47, ALogP 3.03, HBA 7, HBD 0, PSA 73.87, QED 0.49
Compound (SMILES): Cc1ccc(OCC(O)CNC(C)C)c2c1CCC2
InChIKey: JLECPPBHIADANW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 263.38, ALogP 2.22, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Cn1c2ccnc(Cl)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: PFTRTEKHKPGIAI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 542.03, ALogP 3.65, HBA 8, HBD 0, PSA 62.55, QED 0.35
Compound (SMILES): Cc1nc(O)c2c(cc(-c3ccc(F)nc3F)c3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: IJQMOGYNJJLTLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.34, ALogP 6.83, HBA 6, HBD 2, PSA 75.86, QED 0.27
Compound (SMILES): NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O
InChIKey: IBALRBWGSVJPAP-HEHNFIMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.78, ALogP 3.29, HBA 3, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: VSYVBQKQDBKTBD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 453.43, ALogP 6.4, HBA 2, HBD 1, PSA 35.25, QED 0.42
Compound (SMILES): CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: GNEJSXZGFJSOEX-OALUTQOASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.39, ALogP 6.08, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)c2ccccc12
InChIKey: CITKJEQFKGAKJI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)c3ccccc23)c1C
InChIKey: KFRXZFXDQNJNEQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): NC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: OSTWYWCXYVRVGR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.47, ALogP 2.85, HBA 5, HBD 2, PSA 91.14, QED 0.5
Compound (SMILES): O=C(NCc1cccnc1)NC[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: SHLVDRLISHVGSO-ZSQFBXSQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 565.56, ALogP 7.09, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3N
InChIKey: DAKGDRVNCPHAPY-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-UZLBHIALSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(O)cc2)no1
InChIKey: RLFQVIBCZPHHSW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 254.27, ALogP 1.49, HBA 5, HBD 2, PSA 92.43, QED 0.87
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2noc3c2CCCC3)cc1
InChIKey: SNMFNPHHBJBLPX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 293.35, ALogP 1.94, HBA 5, HBD 2, PSA 98.22, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FOTDWYFVTJDSLW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: WDEYYJCTUQWQCT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 524.53, ALogP 3.7, HBA 9, HBD 0, PSA 106.63, QED 0.2
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: ZRJKAGCSCSIIJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 286.81, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1[N+](=O)[O-]
InChIKey: JSTNFTIOYAAESL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 376.39, ALogP 2.91, HBA 7, HBD 1, PSA 118.58, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Cl
InChIKey: VYWGQTIBHHYJAT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 297.75, ALogP 4.53, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Br
InChIKey: XRTFJGRCFNEGQM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.2, ALogP 4.64, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COc1ccc2cnccc2c1Br
InChIKey: UHAJOUKNSQWSDL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 238.08, ALogP 3.01, HBA 2, HBD 0, PSA 22.12, QED 0.76
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: UTTLXGDLSXWDJI-QPPOEDLTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro motilin receptor binding, expressed as negative logarithm of IC50
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 729.95, ALogP 3.28, HBA 13, HBD 4, PSA 165.84, QED 0.27
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: VSHAXDNWFQCNEL-WOJBJXKFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.55, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c1C
InChIKey: YMMPFTKIGMPYAH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.43, ALogP 3.74, HBA 5, HBD 3, PSA 113.33, QED 0.62
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC3(CCc4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: MUZRICFSRACWJI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 561.6, ALogP 7.93, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C[C@@H](N)CS)CC2)c1C
InChIKey: VWWKWHDMKOYXDR-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.46, ALogP 1.32, HBA 4, HBD 2, PSA 49.57, QED 0.82
Compound (SMILES): Cc1nc(O)c2c(ccc3[nH]c(Nc4c(Cl)cccc4Cl)nc32)c1C
InChIKey: YDEDKRCWCCZXBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.24, ALogP 5.48, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): CCOC(=O)Cc1c(C)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: MPFUKHIECMGCDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.33, ALogP 5.29, HBA 7, HBD 2, PSA 89.27, QED 0.39
Compound (SMILES): Nc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: AUDMYQPWPLNCSU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.46, ALogP 3.34, HBA 5, HBD 2, PSA 74.07, QED 0.51
Compound (SMILES): O=C(Nc1ccncc1)c1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12
InChIKey: LOMAQVXHXWZILY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 513.55, ALogP 4.35, HBA 6, HBD 2, PSA 90.04, QED 0.35
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)C(C)(C)C)n4C)c3Cl)c2n1
InChIKey: KTUYWPXXZRLSON-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin receptor B2
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 552.5, ALogP 7.2, HBA 5, HBD 0, PSA 64.43, QED 0.23
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1-c1ccccc1
InChIKey: LIJDBXUVLDAURW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.5, ALogP 4.67, HBA 5, HBD 1, PSA 75.44, QED 0.52
Compound (SMILES): Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: GMAXIWRMMJVMOT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 550.61, ALogP 2.09, HBA 9, HBD 1, PSA 105.64, QED 0.37
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)on1
InChIKey: BEJKDLKGLLKNTJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.4, ALogP 3, HBA 5, HBD 1, PSA 75.44, QED 0.8
Compound (SMILES): Cc1cnoc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: HKRNQROOSNFGFI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 331.4, ALogP 3, HBA 5, HBD 1, PSA 75.44, QED 0.8
Compound (SMILES): Cc1c(CO)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: DVCWNIIITNXJFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.27, ALogP 4.68, HBA 6, HBD 3, PSA 83.2, QED 0.46
Compound (SMILES): Cc1c(C=O)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: MBJWENBMRUTUBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.25, ALogP 5, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCOCC1
InChIKey: YMBLFHJARYURQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.39, ALogP 4.59, HBA 7, HBD 2, PSA 92.51, QED 0.43
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NCc3ccccc3)cc2)c1C
InChIKey: HADQVLLXWGMTEP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.44, ALogP 3.7, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H](C(=O)O)C2(O[C@H]1c1ccccc1)C(=O)c1ccccc1C2=O
InChIKey: DGONOJGFUJFZOV-ACRUOGEOSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Escherichia coli phenylalanyl-tRNA synthetase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 510.33, ALogP 4.84, HBA 5, HBD 2, PSA 109.77, QED 0.49
Compound (SMILES): Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: NWGCADAPGOPMCR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): N[C@@H](CS)CNc1cccc(Oc2cccc(C(=O)O)c2)c1
InChIKey: PTYARAMVADWAJN-GFCCVEGCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Geranylgeranyl transferase type I, an enzyme that recognizes CaaX sequences containing leucine as the terminal residue.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.4, ALogP 2.85, HBA 5, HBD 4, PSA 84.58, QED 0.59
Compound (SMILES): CCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCC
InChIKey: POJZQDIBZSICRE-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 483.47, ALogP 6.07, HBA 4, HBD 1, PSA 64.63, QED 0.31
Compound (SMILES): CCCNC(=O)C1(CCCCP(=O)(OCC)OCC)c2ccccc2-c2ccccc21
InChIKey: UTHONZKRSSGOIT-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 443.52, ALogP 5.92, HBA 4, HBD 1, PSA 64.63, QED 0.33
Compound (SMILES): C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.78, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): COC(=O)c1c(C)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: QAJKXJUBRVENII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 431.28, ALogP 4.97, HBA 7, HBD 2, PSA 89.27, QED 0.45
Compound (SMILES): COCc1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c1c(Cl)nccc1n2C
InChIKey: LVDUAUUVOUUFCK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 486.95, ALogP 3.96, HBA 7, HBD 0, PSA 59.31, QED 0.38
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N4CCCCC4)cccc23)c1C
InChIKey: MUPQVGCFGKINDD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 385.49, ALogP 4.24, HBA 5, HBD 1, PSA 75.44, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-BWZBUEFSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C3CO3)C1CCC2=O
InChIKey: JJEROASYJCSDIU-SMJWDEPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 314.42, ALogP 3.47, HBA 3, HBD 0, PSA 46.67, QED 0.7
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: BELMMAAWNYFCGF-VOQAQCMISA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro motilin receptor binding, expressed as negative logarithm of IC50
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 755.99, ALogP 4.53, HBA 13, HBD 2, PSA 151.68, QED 0.32
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: XCCTXIYGKSJGKG-ZGWAZFDCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro motilin receptor binding, expressed as negative logarithm of IC50
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 741.96, ALogP 4.14, HBA 13, HBD 2, PSA 151.68, QED 0.33
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VMVGGLFKABPLBA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.63, ALogP 2.7, HBA 8, HBD 1, PSA 92.75, QED 0.38
Compound (SMILES): CCCCCNc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: FGLMWLPVEOAXOS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.51, ALogP 4.85, HBA 5, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]c(OC(=O)OC(C)C)cc12
InChIKey: CBTREASGCZEOTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 350.42, ALogP 2.83, HBA 6, HBD 3, PSA 92.81, QED 0.63
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as inhibition of CGP12177-induced [3H]cAMP accumulation
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): Oc1cccc2c1CC(NCCCc1ccccc1)CC2
InChIKey: DXNYUODMHZVMKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites in rat brain hippocampal membranes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 281.4, ALogP 3.47, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCN1C(=O)N(C2CCN(Cc3ccc4ccccc4c3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: FTHQWELHZNAQSQ-DNQXCXABSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.56, ALogP 4.87, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): Cc1nc2c(c(C(N)=O)c1[N+](=O)[O-])c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: MWQKYTZABMLCGO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 510.51, ALogP 2.47, HBA 9, HBD 1, PSA 136.31, QED 0.31
Compound (SMILES): CCN1C(=O)N(C2CCN(Cc3ccccc3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: NNSXGWNBPXSNGF-WOJBJXKFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.5, ALogP 3.72, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCN1C(=O)N(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: XRNNZNKETMVDKO-VSGBNLITSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 4358 nM (pChEMBL 5.360000133514404)
Descriptors: MW 445.65, ALogP 5.74, HBA 2, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCC(C(C)C)CC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: RRSKOVHIQMVZSF-SLMMIHQXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.6, ALogP 4.73, HBA 2, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: QSRBQJLKMJBUTO-GVXXENIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 10571 nM (pChEMBL 4.980000019073486)
Descriptors: MW 933.12, ALogP -0.6, HBA 13, HBD 11, PSA 338.54, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MYTAWDDCNSLHLR-NWOHMYAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 2687 nM (pChEMBL 5.570000171661377)
Descriptors: MW 956.16, ALogP 0.49, HBA 13, HBD 11, PSA 324.13, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(C)=O
InChIKey: KKWZEXHWLCLUKM-GDFXEKLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 3221 nM (pChEMBL 5.489999771118164)
Descriptors: MW 954.19, ALogP 1, HBA 13, HBD 10, PSA 303.9, QED 0.05
Compound (SMILES): Cn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: XYFYDMWBHKXERO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.9, ALogP 3.81, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2cnccc2c1
InChIKey: MEBWHHRSVDGISV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 186.21, ALogP 2.19, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: DQRJVPCIGZXELF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.48, ALogP 3.47, HBA 6, HBD 0, PSA 50.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCC[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: XICQUSHDCDGLOA-OALUTQOASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 2632 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.38, ALogP 6.97, HBA 1, HBD 0, PSA 9.23, QED 0.5
Compound (SMILES): O=C(C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1)NCc1ccncc1
InChIKey: HHQNKWBPRLOSPW-BUALBWRZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.54, ALogP 7.29, HBA 3, HBD 1, PSA 51.22, QED 0.3
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(NC(=O)C(C)C)cccc23)c1C
InChIKey: KVQJIWCQZAHBSI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 387.46, ALogP 3.84, HBA 5, HBD 2, PSA 101.3, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(NCc4ccccc4)cccc23)c1C
InChIKey: FBAVPJLJEZFHAP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.5, ALogP 4.86, HBA 5, HBD 2, PSA 84.23, QED 0.48
Compound (SMILES): COC(=O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RCMQDUQWTWKKOT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.48, ALogP 3.54, HBA 6, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): O=C1[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SJMOHJFCZHUNAC-NJYVYQBISA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Escherichia coli phenylalanyl-tRNA synthetase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.31, ALogP 4.69, HBA 5, HBD 0, PSA 80.75, QED 0.38