lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc2c(c1)C[OH+][B-](O)(O)O2
InChIKey: PKVFAQQODZPIMO-NSHDSACASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 283.13
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc2c(c1)C[OH+][B-](O)(c1ccccc1)O2
InChIKey: ILQAFSOXNOUTMO-DIMJTDRSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells
Measurement: Ki = 6607 nM (pChEMBL 5.179999828338623)
Descriptors: MW 343.23
Compound (SMILES): O=C(O)[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: AEMOLEFTQBMNLQ-PKKLWIBTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.14, ALogP -3.13, HBA 6, HBD 5, PSA 127.45, QED 0.3
Compound (SMILES): O=C([O-])C(=O)/C=C(\[O-])C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.[Zn+2]
InChIKey: ADSYMOBAKGSUIH-UXTSPRGOSA-L
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): CC(C)c1c(C(=O)c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC([O-])CC(=O)[O-].[Ca+2]
InChIKey: BYODXBNBKUHEIR-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 543.64, ALogP 6.29, HBA 5, HBD 3, PSA 99.76, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(Cc2ccccc2)cc1/C([O-])=C/C(=O)C(=O)[O-].[Mg+2]
InChIKey: WVQYTJZTDGTFGU-HBPAQXCTSA-L
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against human immunodeficiency virus type 1 integrase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.38, ALogP 3.62, HBA 4, HBD 2, PSA 83.83, QED 0.46
Compound (SMILES): O=C(C1CCCCN1Cc1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: AWDXTIULFGSRCC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.56, ALogP 4.45, HBA 5, HBD 0, PSA 69.93, QED 0.42
Compound (SMILES): O=C(C1CCCCN1C1c2ccccc2CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DCRSULWZBOQRND-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.64, ALogP 4.99, HBA 5, HBD 0, PSA 69.93, QED 0.37
Compound (SMILES): O=C(C1CCCCN1C1c2ccccc2-c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YWIUSXAORAQACC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.58, ALogP 4.87, HBA 5, HBD 0, PSA 69.93, QED 0.39
Compound (SMILES): O=C(C1CCCCN1Cc1c2ccccc2cc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KFCVHFVOZOAKEF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.62, ALogP 5.6, HBA 5, HBD 0, PSA 69.93, QED 0.2
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
InChIKey: KIVHVAVIXCVGPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2R assessed as inhibition constant
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 372.47, ALogP 3.78, HBA 4, HBD 2, PSA 80.42, QED 0.73
Compound (SMILES): COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
InChIKey: DHZBNHMEIOBPAE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of rat TSPO
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 348.4, ALogP 4.44, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): CN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIKey: BIBMVJRVJNVTPZ-DEOSSOPVSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant activity (unknown origin)
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.47, ALogP 4.69, HBA 2, HBD 2, PSA 65.2, QED 0.48
Compound (SMILES): CN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)Nc1ccc(-n2cc(CCCF)nn2)cc1)c1ccccc1
InChIKey: GNEYUXUHXCJNNY-LJAQVGFWSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant activity (unknown origin)
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.6, ALogP 5.03, HBA 5, HBD 2, PSA 95.91, QED 0.27
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]12O.Cl
InChIKey: SOFDZPRCQCTSKO-AUABOCDNSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.55, ALogP 2.38, HBA 4, HBD 4, PSA 117.22, QED 0.34
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=O)CC[C@]12O
InChIKey: VTQBTHBGZSRFFJ-XHPRKXLUSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.51, ALogP 3.88, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N\O)CC[C@]12O
InChIKey: WZLOYAKRGVSIHT-SSNHSZCTSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.49, ALogP 3.58, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCN)CC[C@]12O
InChIKey: VVNGDHRMTZOFJP-YWBSXBTGSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 405.67, ALogP 5.42, HBA 3, HBD 3, PSA 66.48, QED 0.5
Compound (SMILES): CN(C)CCOC(=O)/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LLIUJEHOUCQWGP-VQHAAJCYSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.63, ALogP 3.78, HBA 5, HBD 2, PSA 70, QED 0.51
Compound (SMILES): COC(=O)/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KJQKBHZKDSBIPI-IFYJLNHVSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.54, ALogP 3.85, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=N/NC3=NCCN3)CC[C@]12O
InChIKey: SKHBZFUMZJNFKB-PBJFYRDKSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.62, ALogP 3.21, HBA 6, HBD 4, PSA 89.24, QED 0.41
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=C/C=N/N=C(N)N)CC[C@]12O
InChIKey: HNFCRBSPVBTZDS-PJCNQWEPSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.62, ALogP 3.49, HBA 4, HBD 4, PSA 117.22, QED 0.24
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=N\NC3=NCCN3)CC[C@]12O
InChIKey: SKHBZFUMZJNFKB-ZTUCLRHFSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.62, ALogP 3.21, HBA 6, HBD 4, PSA 89.24, QED 0.41
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCN3)CC[C@]12O
InChIKey: AKSKNPAPGBRSAB-HHHBYEFSSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.58, ALogP 2.66, HBA 6, HBD 4, PSA 89.24, QED 0.42
Compound (SMILES): C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: YHPFWEDUGHFFTA-PNERCMSUSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Time dependent inhibition of recombinant human CYP3A5 using midazolam as substrate preincubated for 30 mins in presence of NADPH generating system followed by substrate addition incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 384.52, ALogP 4.45, HBA 4, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=C/CCCN)CC[C@]12O
InChIKey: SPWMDDDUZSXBQV-ZTTDOWJBSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 401.64, ALogP 4.97, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): C/C(C=O)=C\[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DXVABEFHFVQKNZ-HYMPACJCSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.54, ALogP 4.27, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/O)CC[C@]12O
InChIKey: WZLOYAKRGVSIHT-QDHGDMKWSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.49, ALogP 3.58, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCC=O)CC[C@]12O
InChIKey: SFXNZLSNYWSHPW-MMPLWAHZSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.53, ALogP 4.1, HBA 3, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C=O)CC[C@]12O
InChIKey: LYTKTHXGDZMUAY-UYGJGQANSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.47, ALogP 3.32, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): CN(C)CCOC(=O)/C=C/[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: LLIUJEHOUCQWGP-ZUSQELBCSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 433.63, ALogP 3.78, HBA 5, HBD 2, PSA 70, QED 0.51
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCCN3)CC[C@]12O
InChIKey: FDRCYIBWOFKICN-PWHZFGDDSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.61, ALogP 3.05, HBA 6, HBD 4, PSA 89.24, QED 0.41
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=N/N=C(N)N)CC[C@]12O
InChIKey: DPQKJENVAJYKEE-LBILDAKZSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.58, ALogP 2.94, HBA 4, HBD 4, PSA 117.22, QED 0.33
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CNN=C(N)N)CC[C@]12O.Cl
InChIKey: SDRKVCGTRNFXAP-WJKDTWFOSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.56, ALogP 1.9, HBA 4, HBD 5, PSA 116.89, QED 0.29
Compound (SMILES): CN(C)CCO/N=C/C=C/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)C(=O)O
InChIKey: FGLSZKQKJYJTIQ-OLEJWJMZSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: In vitro inhibitory concentration against dog kidney Na+,K+-ATPase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.69, ALogP 4.8, HBA 5, HBD 2, PSA 65.29, QED 0.25
Compound (SMILES): COC(C[N+](=O)[O-])[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NZPPFWNGXFPUDB-FFDXZMNMSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 541.68, ALogP 2.26, HBA 9, HBD 4, PSA 151.75, QED 0.23
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CCO)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IJLBMUVBISGSKA-DHWVLYFLSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 482.66, ALogP 2.36, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CC1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CCN)CC[C@]43O)C2)C(O)C(O)C1O
InChIKey: ZCWJCQNKDMJZMG-RQWXPBEBSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.67, ALogP 2.32, HBA 7, HBD 5, PSA 125.4, QED 0.39
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CCC(=O)O)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZSFVGXAKMZRLKO-OTMMWRGTSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.67, ALogP 2.84, HBA 7, HBD 5, PSA 136.68, QED 0.36
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(O)C[N+](=O)[O-])CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BGEAHUBWHARRCM-RBMLXQFFSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 527.66, ALogP 1.61, HBA 9, HBD 5, PSA 162.75, QED 0.2
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5CC[C@]43OC5)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SMJSWMXEZJOEFB-IXBOSMKSSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.62, ALogP 3.01, HBA 6, HBD 3, PSA 88.38, QED 0.56
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(O)CN)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: XGKCFDKWVQIEFV-MFZXEEEVSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 497.67, ALogP 1.29, HBA 8, HBD 6, PSA 145.63, QED 0.32
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CC[N+](=O)[O-])CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: QRGJTLPIYAQSBZ-DHWVLYFLSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 511.66, ALogP 2.64, HBA 8, HBD 4, PSA 142.52, QED 0.25
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](/C=C/[N+](=O)[O-])CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OCRHXOVITAZOHN-CRGDUFSVSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 509.64, ALogP 2.76, HBA 8, HBD 4, PSA 142.52, QED 0.26
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](/C=C/C(=O)O)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MZDBIEDZOXKPKW-XNBGPIFASA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.65, ALogP 2.61, HBA 7, HBD 5, PSA 136.68, QED 0.29
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)C4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HDRVAVCDSA-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 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC1OC(O[C@@H]2C(O)CC(O[C@@H]3C(O)C[C@@H](OC4CC[C@]5(C)[C@H](CC[C@H]6[C@@H]5CC[C@]5(C)C(C7=CC(=O)OC7)C(O)C[C@@]65O)C4)OC3C)OC2C)CC(O)C1O
InChIKey: LKRDZKPBAOKJBT-SNXTUQRFSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 705 locus. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): C=C(C)C1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]43C)C12
InChIKey: FVWJYYTZTCVBKE-KXCPCBDDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C3=CC(=O)OC3)CC[C@]12O
InChIKey: KDQZYZOKONINMK-CPEIHUPKSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.56, ALogP 4.16, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CC(O)(C1CCCCN1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JEJIRIPSVOBZDX-OIXRNZMPSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 517.92
Compound (SMILES): CC(O)(C1CCCCN1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DXHPRGWXTHSUDR-XKVHWBFUSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltransferase (24-SMT)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.65, ALogP 4.9, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Br)N1CCCCC1
InChIKey: MFHMOUCSHMXHBJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 4 hrs measured after 1 hr
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.21, ALogP 4.59, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCOC[C@H]1CCCC[C@H]1COCCNC(=O)Oc1ccccc1F
InChIKey: BTYYXSHZANWPEB-MSOLQXFVSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate after 1 hr by serine hydrolase activity-based probe assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.49, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3ccnc(NCCCN)c3)n2)c1
InChIKey: GHGKBOFTWSFZCK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 334.43, ALogP 3.35, HBA 6, HBD 3, PSA 88.75, QED 0.57
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3ccnc(NCCO)c3)n2)c1
InChIKey: LZEHBJIXFULLIR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 321.38, ALogP 2.99, HBA 6, HBD 3, PSA 82.96, QED 0.65
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3ccnc(NCCN)c3)n2)c1
InChIKey: NUAQVTPRWVEKDH-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.4, ALogP 2.96, HBA 6, HBD 3, PSA 88.75, QED 0.65
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3cccc(NCCN)c3)n2)c1
InChIKey: DSELMIAUOGXIJV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 319.41, ALogP 3.57, HBA 5, HBD 3, PSA 75.86, QED 0.65
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3cccc(N)c3)n2)c1
InChIKey: YLNUMWJSZMCIHK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 3242 nM (pChEMBL 5.489999771118164)
Descriptors: MW 276.34, ALogP 3.78, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3cccc(CN)c3)n2)c1
InChIKey: FMUUQPDZIIERCN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 290.37, ALogP 3.65, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3cccc(CCN)c3)n2)c1
InChIKey: MNQRQINEGPHHRA-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.4, ALogP 3.7, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3ccnc(N4CCNCC4)c3)n2)c1
InChIKey: OXWNKGKYMNZOHA-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 346.44, ALogP 3, HBA 6, HBD 2, PSA 65.97, QED 0.76
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3ccnc(N4CCC(N)C4)c3)n2)c1
InChIKey: RCLMZKWNYLHBCI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.44, ALogP 3.13, HBA 6, HBD 2, PSA 79.96, QED 0.76
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3ccnc(N4CCC(N)CC4)c3)n2)c1
InChIKey: ZTNQUJBESUSSBL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 360.47, ALogP 3.52, HBA 6, HBD 2, PSA 79.96, QED 0.74
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3ccnc(N4CCCNCC4)c3)n2)c1
InChIKey: GCEBXPHKCREIQL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 360.47, ALogP 3.39, HBA 6, HBD 2, PSA 65.97, QED 0.74
Compound (SMILES): FC(F)(F)c1ccnc(Nc2cccc(-c3ccnc(N4CCNCC4)c3)n2)c1
InChIKey: XRLGCIOJJJKSER-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 400.41, ALogP 3.71, HBA 6, HBD 2, PSA 65.97, QED 0.7
Compound (SMILES): FC(F)(F)c1ccnc(Nc2cccc(-c3cccc(N4CCNCC4)c3)n2)c1
InChIKey: FCPDILGNMHIWJE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 399.42, ALogP 4.32, HBA 5, HBD 2, PSA 53.08, QED 0.68
Compound (SMILES): c1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1
InChIKey: KUTKQDYOFNBYJJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.4, ALogP 2.09, HBA 7, HBD 2, PSA 78.86, QED 0.76
Compound (SMILES): c1cc(-c2cccc(Nc3cnccn3)n2)cc(N2CCNCC2)c1
InChIKey: KIWUEKMSHPKYPB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 332.41, ALogP 2.69, HBA 6, HBD 2, PSA 65.97, QED 0.77
Compound (SMILES): Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1
InChIKey: ZLNAXZLCWQJPEZ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.41, ALogP 1.67, HBA 8, HBD 3, PSA 104.88, QED 0.65
Compound (SMILES): CNc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1
InChIKey: OLEBEUBXGRKYMQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.44, ALogP 2.13, HBA 8, HBD 3, PSA 90.89, QED 0.64
Compound (SMILES): Oc1ccc(CNc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1
InChIKey: QCYJMDFHUYHQCV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.54, ALogP 3.4, HBA 9, HBD 4, PSA 111.12, QED 0.33
Compound (SMILES): O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)C1CCNCC1
InChIKey: QSCKRBMLUAELRX-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.56, ALogP 2.02, HBA 9, HBD 4, PSA 119.99, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)CC1
InChIKey: HQEIASUFWZAWFB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.6, ALogP 2.28, HBA 9, HBD 3, PSA 128.27, QED 0.47
Compound (SMILES): O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1ccccc1
InChIKey: PUBMBUWJIMQIFL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.52, ALogP 3.34, HBA 8, HBD 3, PSA 107.96, QED 0.41
Compound (SMILES): O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cccnc1
InChIKey: NKYGAVAJVSKKLK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.51, ALogP 2.73, HBA 9, HBD 3, PSA 120.85, QED 0.4
Compound (SMILES): O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cncnc1
InChIKey: XPZCISJVLCASJI-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.5, ALogP 2.13, HBA 10, HBD 3, PSA 133.74, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)n(C)n1
InChIKey: JZHGAOKECHRKKX-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.54, ALogP 2.38, HBA 10, HBD 3, PSA 125.78, QED 0.39
Compound (SMILES): O=C(Cc1cccnc1)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1
InChIKey: KCXODYAHORFQEU-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.54, ALogP 2.66, HBA 9, HBD 3, PSA 120.85, QED 0.38
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)cc1
InChIKey: RFJUUVMKBNKUPM-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.53, ALogP 3.04, HBA 9, HBD 4, PSA 145.26, QED 0.3
Compound (SMILES): O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1ccc(C(=O)O)nc1
InChIKey: HLTQMVAHJARAFR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.52, ALogP 2.43, HBA 10, HBD 4, PSA 158.15, QED 0.3
Compound (SMILES): Cc1ccnc(Nc2cccc(-c3cccnc3)n2)c1
InChIKey: AAXCNJIPLAHVFJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant full-length Syk using poly-GT as substrate after 40 mins by radioactive filtration assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 262.32, ALogP 3.59, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CCc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)C(=O)O)cc2)cc1
InChIKey: XMGGZURVPIZEDG-TVCPDDCZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: P26011
Assay: Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhesion assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 2030.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: JSDLSOZYYZIPPO-ZJRJYKPTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: P26011
Assay: Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhesion assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 2002.41
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: BRPYHRRJRMNXAJ-ZJRJYKPTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: P26011
Assay: Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhesion assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 2008.46
Compound (SMILES): O=C1CC(c2nc(-c3ccccn3)no2)CN1c1ccc(F)cc1
InChIKey: KINFPVWJGMJHBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.32, ALogP 2.79, HBA 5, HBD 0, PSA 72.12, QED 0.74
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)n1
InChIKey: QJVGFTISUPPDKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.34, ALogP 3.1, HBA 5, HBD 0, PSA 72.12, QED 0.73
Compound (SMILES): O=C1CC(c2nc(-c3cccc(F)c3)no2)CN1c1ccc(Cl)cc1
InChIKey: KUUYLIRBNFETQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(Cl)cc4)C3)n2)c1
InChIKey: LVPHLJOFDQXTPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): COc1cccc(-c2noc(C3CC(=O)N(c4ccc(Cl)cc4)C3)n2)c1
InChIKey: OKTIFBMWXFOHJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.81, ALogP 3.92, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)cc3)no2)CN1c1ccc(Cl)cc1
InChIKey: ZDYQHQLIHSZGOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(Cl)cc4)C3)n2)n1
InChIKey: CLNSBBGMVCOWRI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 3.61, HBA 5, HBD 0, PSA 72.12, QED 0.72
Compound (SMILES): Cc1ccc(N2CC(c3nc(-c4cccc(F)c4)no3)CC2=O)cc1
InChIKey: YXVSPMGOYCGMOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.35, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1ccc(N2CC(c3nc(-c4cccc(C)c4)no3)CC2=O)cc1
InChIKey: MOSVQDPBWVLHEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.39, ALogP 3.87, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1ccc(N2CC(c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2=O)cc1
InChIKey: YKCCLIHUZFWERQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 387.36, ALogP 4.58, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): Cc1ccc(N2CC(c3nc(-c4ccccc4)no3)CC2=O)cc1
InChIKey: ZCLWMBHPQADVDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 319.36, ALogP 3.57, HBA 4, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3)n2)c1
InChIKey: NLLASRKEJOMNLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.84, ALogP 4.53, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): O=C1CC(c2nc(-c3cccc(F)c3)no2)CN1c1ccc(Cl)c(Cl)c1
InChIKey: PUTREMCPCDHEAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 392.22, ALogP 4.7, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3)n2)c1
InChIKey: YZHONPYKEFGMKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.25, ALogP 4.87, HBA 4, HBD 0, PSA 59.23, QED 0.64
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)cc3)no2)CN1c1ccc(Cl)c(Cl)c1
InChIKey: JLUVQVIPNFQNDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.22, ALogP 4.7, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): O=C1CC(c2nc(-c3ccc(Cl)cc3)no2)CN1c1ccc(Cl)c(Cl)c1
InChIKey: LHIIZLLVSPVGMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.67, ALogP 5.22, HBA 4, HBD 0, PSA 59.23, QED 0.6
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1Cc1ccc(F)cc1
InChIKey: ZWBNOSOSWCVZAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.8, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): C[C@H](c1ccccc1)N1C[C@H](c2nc(-c3cccc(Cl)c3)no2)CC1=O
InChIKey: KLDWQBZKNJLAAM-CZUORRHYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.84, ALogP 4.47, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): CC(C)CN1CC(c2nc(-c3cccc(Cl)c3)no2)CC1=O
InChIKey: BNPWTHRGFIXFRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.79, ALogP 3.36, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=c1sc2ccccc2n1Cc1nc(-c2cccc(Cl)c2)no1
InChIKey: CSZVJQMMLFBGHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.8, ALogP 3.81, HBA 6, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): O=c1oc2ccccc2n1Cc1nc(-c2cccc(Cl)c2)no1
InChIKey: PLGYKWSBNNLLME-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.73, ALogP 3.35, HBA 6, HBD 0, PSA 74.06, QED 0.58