lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(CN[C@H]2CC[C@@H](F)C2)c(C)c1-c1cnc(C)c(F)c1
InChIKey: IQQCTFIMWNYMOV-CABCVRRESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 334.41, ALogP 3.7, HBA 4, HBD 1, PSA 42.74, QED 0.91
Compound (SMILES): Cc1cc(CN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)on1
InChIKey: ZLUNFIBGQZUIIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.83, ALogP 3.01, HBA 4, HBD 0, PSA 52.82, QED 0.8
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)c(F)c(F)c1
InChIKey: LLSBPKPNVGJBRE-NEPJUHHUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.35, ALogP 3.79, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)CCN1
InChIKey: DAHBOMTYKJNSPP-SECBINFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.17, ALogP 2.24, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIKey: QBCJHAKYAHFFKF-BOPFTXTBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 408.8, ALogP 4.4, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): Cc1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: KBXCOZWHXPHSEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH incubated 3 hrs prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): O=C(Oc1ccc(-c2ccncc2)cc1)N1CCN2CCC1CC2
InChIKey: GQJAORNCZVETMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C1N=C(Nc2cccc(Br)c2)S/C1=C\C=C\c1ccco1
InChIKey: IDQRWAWTJJMWBU-NTOUICHMSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.25, ALogP 4.68, HBA 4, HBD 1, PSA 54.6, QED 0.79
Compound (SMILES): O=C(Oc1ccc(Cl)c(F)c1)N1CCN2CCC1CC2
InChIKey: HKCDBLXAWUUUQZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 298.75, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(CCCCc1cccs1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: NFXYGJNCWVDKLI-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 5564 nM (pChEMBL 5.25)
Descriptors: MW 359.45, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): O=C(CCCc1cccs1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: ZNWRFPVDGXFUAW-INIZCTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 550.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.42, ALogP 3.24, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2ccc(Br)cc2)=NC1=O
InChIKey: PDIFRSZLSURBJJ-RQGFIEOQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 399.31, ALogP 5.48, HBA 3, HBD 1, PSA 41.46, QED 0.7
Compound (SMILES): O=C(C1CC1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: FOINHSCTYXGAIY-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.44, ALogP 4.75, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)o1)c1ccc(Cl)cc1
InChIKey: CHLPXIDKWUXGMX-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.8, ALogP 4.07, HBA 6, HBD 1, PSA 76.22, QED 0.55
Compound (SMILES): COc1ccc(C2CC2C(=O)C23CC4CC(CC(C4)C2)C3)cn1
InChIKey: SYPTUKPLDUOMNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 311.43, ALogP 3.98, HBA 3, HBD 0, PSA 39.19, QED 0.84
Compound (SMILES): O=C(CCCC[C@@H]1CCSCS1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: HTHZTBYLKMGLJH-SJORKVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 4112 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.55, ALogP 3.91, HBA 5, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)ccc1-n1cnnn1
InChIKey: YDLHDYNJJFAMSV-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 443.92, ALogP 3.61, HBA 7, HBD 0, PSA 94.12, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIKey: VNLMFXZWGFBMJJ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 374.85, ALogP 4.59, HBA 6, HBD 0, PSA 65.22, QED 0.45
Compound (SMILES): Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: VGYOHAXRHZQIFO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 491.5, ALogP 4.76, HBA 8, HBD 1, PSA 120.02, QED 0.16
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1-c1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: CTWLQDSRKBJYEI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.3, ALogP 5.2, HBA 7, HBD 0, PSA 73.81, QED 0.31
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F
InChIKey: YTHJXAUPNDUWBV-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.41, ALogP 2.81, HBA 3, HBD 2, PSA 75.43, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCC1)Cc1cc(F)c(F)cc1F
InChIKey: OYVMWBWMXNWNTB-CABCVRRESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.44, ALogP 2.27, HBA 3, HBD 2, PSA 75.43, QED 0.69
Compound (SMILES): N[C@H]1Cn2c(nc3cc(F)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: HICVPWDOTHGSKJ-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1
InChIKey: NOTRZUKRLIEQMJ-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 377.4, ALogP 2.58, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)c1
InChIKey: GOWJXFXDCTYGBW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.4, ALogP 5.01, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1ccc2ccccc2n1
InChIKey: RVBRBIGCROOWOI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.27, ALogP 3.47, HBA 2, HBD 0, PSA 29.96, QED 0.63
Compound (SMILES): N[C@H]1Cn2c(nc3cc(C(F)(F)F)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NCNSJFNPJUWDBK-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 385.31, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2nc3n(c2c1)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)C3.O=C(O)C(F)(F)F
InChIKey: KIIYQAQRXRUTCG-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): O=c1cc(CNCc2ccc(Cl)cc2)oc2ccc(O)c(O)c12
InChIKey: JROPJZCFMVXIOG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.75, ALogP 3.15, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: PBANDLYPUDAWHY-FUKIBTTHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 524.75, ALogP 7.15, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCc3ccc(Cl)cc3)cc(O)c12
InChIKey: BYQBMIHQROWCQG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.81, ALogP 4.51, HBA 7, HBD 4, PSA 120.36, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc(OC)c1OC
InChIKey: BOQMKMYAQCBHSN-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 493.56, ALogP 2.6, HBA 9, HBD 1, PSA 116.29, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC
InChIKey: YRHMQKSNPQNHRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.3, ALogP 2.25, HBA 6, HBD 3, PSA 96.22, QED 0.73
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(Cl)c1
InChIKey: ZJUYWKXBSSDDNX-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.24, ALogP 2.97, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccnc2ccccc12
InChIKey: NLHKKZCVDKKDII-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 392.85, ALogP 2.87, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c2cc(C)ccc2c1
InChIKey: BFTVAARJISBTAJ-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.91, ALogP 4.09, HBA 3, HBD 2, PSA 81.99, QED 0.59
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccc4)CC3)n2c(C)n1
InChIKey: DNBHELXBRXDBSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.45, ALogP 2.98, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): C[C@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: HZNTWQAMIOKCMC-VGSWGCGISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.53, ALogP 5.17, HBA 4, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: KSFDVNIKNYXUIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CC(=C\c1coc2cc3c(cc2c1=O)C(C)(C)CCC3(C)C)/C=C(\C)C(=O)O
InChIKey: IPUYNPMRTDZOIS-WEIBIQTGSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Displacement of radioligand from RARgamma receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.48, ALogP 5.58, HBA 3, HBD 1, PSA 67.51, QED 0.56
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccn4)CC3)c[nH]c2c1=O
InChIKey: ILONWIHGXYVYRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.5, ALogP 1.58, HBA 7, HBD 1, PSA 73.29, QED 0.73
Compound (SMILES): CC(C)Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: PGBYHFSGSTUFFN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.45, ALogP 5.79, HBA 2, HBD 2, PSA 65.98, QED 0.47
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Cn1c(=O)c2[nH]c3cnccc3c2n(C)c1=O
InChIKey: RMTZWBNOVKUCRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 230.23, ALogP 0.11, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): Cn1cc(C2=C(c3nn(CCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: RGWHOJFTCGCLER-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora kinase A (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 437.46, ALogP 2.39, HBA 8, HBD 1, PSA 99.63, QED 0.43
Compound (SMILES): COc1ccc(N(C)Cc2[nH]c3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: HQQOJNCZDSKKMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.48, ALogP 3.5, HBA 4, HBD 2, PSA 66.59, QED 0.63
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)c1
InChIKey: SXTHIGQEJGIFGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: DAIWBMZPSVQRCH-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Evaluated for the inhibition of adenylate cyclase at M2 receptor in rat heart
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 335.4, ALogP 3.56, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1
InChIKey: RBDHPXXRYPWNOU-YJBOKZPZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 335.47, ALogP 2.76, HBA 5, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: OEKSMYDGWZJQDC-VQRHYKMASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 448.67, ALogP 5.17, HBA 5, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: BGOFOSMLNNTRNP-ZWBOZGNMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 482.69, ALogP 5.22, HBA 5, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.[Br-]
InChIKey: QYOYLHDCZNMWNQ-XIVHMJBLSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 470.66, ALogP 4.75, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1OCCO
InChIKey: LPRGOUWFYMYHEJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIKey: MVFYNYBOUMHDPN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.72, ALogP 4.16, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3c(C)coc3C)c(Cl)nc2c1
InChIKey: NSKKBNUHFIIUMA-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 325.8, ALogP 5.3, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): CC1(C)SCC(CCC(=O)Nc2ccc3c(c2)C[C@@H](C(=O)O)OC3)S1
InChIKey: BBPBZPASZSZJRI-LOACHALJSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.52, ALogP 3.52, HBA 5, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC1(C)SCC(CCC(=O)Nc2ccc3c(c2)CO[C@H](C(=O)O)C3)S1
InChIKey: HEZDUVOOOSBRGR-LOACHALJSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 458.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.52, ALogP 3.52, HBA 5, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncc(F)cn1)Cc1cc(F)c(F)cc1F
InChIKey: FYJPPDTZOPGILJ-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.4, ALogP 2.4, HBA 5, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(C)cc2)cc1
InChIKey: XEWGZYRVVVNRJY-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 447.52, ALogP 4.64, HBA 8, HBD 2, PSA 97.47, QED 0.24
Compound (SMILES): O=C(CCCC[C@@H]1CCSCS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: QOIRWYZTUNVKHT-SJORKVTESA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 4072 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.55, ALogP 3.91, HBA 5, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1COCC1CC1)Cc1cc(F)c(F)cc1F
InChIKey: CTPYPSLBYQWSTO-CABCVRRESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.42, ALogP 2.78, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): COc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: VTKBJDBJPVREER-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.34, ALogP 3.13, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: BTVHXYSGRFXYBT-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.31, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): N[C@H]1Cn2c(nc3cc(C(=O)O)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: YLBVENHNDFDQFZ-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.32, ALogP 2.82, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(Cl)nc4)CC3)C(C)(C)C2)cc1
InChIKey: PRWXESAUYURLIF-MLWJCNIFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.18, ALogP 7.2, HBA 4, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIKey: XEOSTBFUCNZKGS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 501.51, ALogP 4.1, HBA 6, HBD 2, PSA 98.66, QED 0.48
Compound (SMILES): CN([C@@H]1CCc2c(c3cccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: DBIFFPLSGSBZGY-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: YZKDZSSMZPGBAY-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1
InChIKey: MWAGVBZZKRTPHE-YKKAYUNGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.56, ALogP 3.78, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: LLXDSNCKQBRHMZ-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WQAXZHUMPQMMEW-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.46, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5cncnc5)ccc4c23)C(=O)N1
InChIKey: BOGPCCOCPGCUAT-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.43, ALogP 3.45, HBA 6, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CC(C)N(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: UYHGUPUXXZHREH-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CC1)[C@H]1CCNC1
InChIKey: OUQIHZQQYQPARR-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)c1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
InChIKey: HGAHRPAUWSBEBM-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 300.45, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCCC1)[C@H]1CCNC1
InChIKey: FGTRDYXFZBKEJR-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 314.47, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CN[C@H]3CC[C@@H](F)C3)c2C)cn1
InChIKey: SQTWRPBDKFGKKA-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: BOOFQRVMDWIJAI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 569.39, ALogP 6.34, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2[nH]1
InChIKey: WYLIUTMBTUOERM-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 583.65, ALogP 2.55, HBA 7, HBD 5, PSA 178.71, QED 0.19
Compound (SMILES): CC(=O)OC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1
InChIKey: LADAJPWUCQHGHY-FMYROPPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 597.67, ALogP 2.64, HBA 8, HBD 4, PSA 167.71, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)c1nc2ccccc2[nH]1
InChIKey: KJNJRTGUXLNNSC-YGPDHOBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 555.64, ALogP 2.07, HBA 7, HBD 5, PSA 161.64, QED 0.21
Compound (SMILES): Fc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: LHPQIFURGZJMMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): N#Cc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: YKDPKVFUKKJFFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 330.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.85, QED 0.76
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nncs2)c1)C(=O)NCC#N
InChIKey: ACGFKLACOBPYKQ-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.56, ALogP 2.22, HBA 8, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): COCc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
InChIKey: GXDULIFEODNFQZ-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 1.89, HBA 9, HBD 2, PSA 147.96, QED 0.44
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: WQIIDVXEPUJFRN-KAYWLYCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U50488 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 398.55, ALogP 4.87, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CO)o2)c1)C(=O)NCC#N
InChIKey: ZZDKLZGEJYCCFB-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 1.24, HBA 9, HBD 3, PSA 158.96, QED 0.42
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CCN)o2)c1)C(=O)NCC#N
InChIKey: NOMZQLLANMQZNR-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.56, ALogP 1.25, HBA 9, HBD 3, PSA 164.75, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C/C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONFRURLSNRTCHZ-BIZYMCCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1301.53
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: GQLPRIVQAONOIR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 372.53, ALogP 3.68, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ZLGFDPBROZZHML-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 402.56, ALogP 3.31, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ncccn3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: HKMFVKRDAUAEAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 580.75, ALogP 7.66, HBA 7, HBD 1, PSA 90.13, QED 0.17
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: IZNDREQWHAUAMX-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity against human histamine H3 receptor by [35S]GTPgamma binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 414.57, ALogP 3.4, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): O=C(O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O
InChIKey: OZDSTVKQUHMIRA-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.11, ALogP 2.48, HBA 5, HBD 3, PSA 103.54, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: FXFKPMGUMYHNAD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.45, ALogP 3.38, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: DJFRCGBULWFDHB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.42, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCOCC1
InChIKey: KKHZZAJHZSMPMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 54256 nM (pChEMBL 4.269999980926514)
Descriptors: MW 390.48, ALogP 3.11, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1Cc2ccccc2C1
InChIKey: VWPKIYFLRDRFNX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.53, ALogP 4.79, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCN1CCc2cc(C3=CC4(CCNCC4)Oc4ccccc43)ccc2C1=O
InChIKey: SXIIMAFNJUWZKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 374.48, ALogP 3.65, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccccc32)cc1
InChIKey: IRJSIGMOOQZCQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 11784 nM (pChEMBL 4.929999828338623)
Descriptors: MW 390.53, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2ccccc12
InChIKey: TZKUYIZWDAKOCL-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 14333 nM (pChEMBL 4.840000152587891)
Descriptors: MW 243.29, ALogP 1.51, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cc(C2=CC3(CCNCC3)Oc3ccccc32)cs1
InChIKey: ZIDVNUPMZWXECL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)N(c1ccccc1)c1ccccc1
InChIKey: HCWOLAWHRUPDEU-KILMMMHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 538.64, ALogP 5.3, HBA 6, HBD 2, PSA 82.47, QED 0.46
Compound (SMILES): O=C1/C(=N\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: SZYREAUDQRVVLV-DAFNUICNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled enzyme assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.4, ALogP 4.08, HBA 5, HBD 1, PSA 71.36, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)cc(-c4ccccc4)n3)CC2)c1
InChIKey: FOQKHCZMYCAQKQ-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.67, ALogP 5.04, HBA 5, HBD 2, PSA 102.84, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C)C(C)C
InChIKey: NGPMIGMGKFRAJT-GSDHBNRESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.74, ALogP 3.78, HBA 6, HBD 3, PSA 114.12, QED 0.25
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: SZRCOQGNTQABOL-PUHATCMVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.68, ALogP 2.95, HBA 7, HBD 3, PSA 106.28, QED 0.28
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C(C)C)c2)cc1)C(=O)O
InChIKey: CUSRKEXXWGILRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.58, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)O
InChIKey: NBVFRRBGSXLXMI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 5.82, HBA 5, HBD 1, PSA 68.65, QED 0.29