lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)cc1OCCO
InChIKey: DYEGEEMFKJLIAG-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.47, ALogP 3.81, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2C)cc1F
InChIKey: DUMZWTCTHDHHDV-KGLIPLIRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 320.39, ALogP 3.22, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)[C@@H](C)CN1
InChIKey: MIKIVVXHMFOLQJ-ZJUUUORDSA-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 313.19, ALogP 2.63, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: VPYHMFOFGLWNPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38delta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.89, ALogP 4.15, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): O=C(Oc1ccccc1)N1CCN2CCC1CC2
InChIKey: XWTAQEXSIBGWRM-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 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 246.31, ALogP 1.97, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN2CCC1CC2
InChIKey: GQFQQNUESWTTHF-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(Oc1ccccc1Cl)N1CCN2CCC1CC2
InChIKey: QDUOVDJLVGQJCE-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 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CN(CCN1CCN(c2ccc3c(c2)OCO3)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: ABSKTFYOWZQKEU-LBEPJEHYSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.54, ALogP 3.81, HBA 4, HBD 0, PSA 45.25, QED 0.73
Compound (SMILES): Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: ARTYZBLKDXNPKZ-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: GDWDVTWHKOMUSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor by radioligand binding assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.34, ALogP 4.98, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(Oc1cccc(Oc2ccccc2)c1)N1CCN2CCC1CC2
InChIKey: AYCNUZWGWYNLIZ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.41, ALogP 3.76, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIKey: GLXJWVWKKACLCW-NXZHAISVSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Cellular Firefly Luciferase Assay (AP-1): Curcumin is a known inhibitor of the AP-1 activation cascade. Therefore, modification of the structure of curcumin could lead to analogs with enhanced activity. The library consisting of three series of curcumin analogs were used to examine the role of the enone functionality in aryl systems where the spacer is 7-carbons (as in curcumin), 5-carbons or 3-carbons in length. In addition, the importance of aryl ring substituents was assessed. The AP-1 activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293-luc cellular assay) developed for screening inhibitors of AP-1. This cell line is stably transfected with a luciferase reporter controlled by an AP-1 dependent promoter. The cell is stimulated with phorbol ester which activates AP-1. AP-1 then binds to one of three promoter regions on the cells DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.42, ALogP 3.85, HBA 7, HBD 0, PSA 88.13, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br
InChIKey: VVRPKFMCZNMWRF-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.31, ALogP 3.96, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CC1(C)SCC(CCCCC(=O)Nc2ccc3c(c2)C[C@@H](C(=O)O)OC3)S1
InChIKey: CWVUHYDATSNIPG-DJNXLDHESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 322.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 409.57, ALogP 4.3, HBA 5, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=C(C1CC1c1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BLSINDLRTIRLFV-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 = 22940 nM (pChEMBL 4.639999866485596)
Descriptors: MW 281.4, ALogP 3.97, HBA 2, HBD 0, PSA 29.96, QED 0.84
Compound (SMILES): N=C(N)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)cc1
InChIKey: CZPXYHUXDSNUPW-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 278.32, ALogP 1.8, HBA 3, HBD 5, PSA 128.42, QED 0.37
Compound (SMILES): N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: PCUWWJNYQGRHFM-CVEARBPZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIKey: CVKKOKLNCJLUEW-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 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 330.44, ALogP 2.63, HBA 6, HBD 1, PSA 73.8, QED 0.71
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JNKPCIXBACFHNG-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.45, ALogP 4.72, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CCCCCc1ccc(-c2ccc(OC(=O)C3CCC(CC)CC3)cc2)nc1
InChIKey: GTVRLXJURIMUBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.54, ALogP 6.6, HBA 3, HBD 0, PSA 39.19, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: JDVHKIOLKPCZJJ-CVEARBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 3559 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.54, ALogP 3.98, HBA 5, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): Cc1ccccc1CCNS(=O)(=O)c1ccc(-n2cnnn2)c(C)c1
InChIKey: SXSKSEQGJMOFEH-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 357.44, ALogP 1.8, HBA 6, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): O=C(O)c1cccc(-n2nnnc2SCC(=O)c2ccccc2F)c1
InChIKey: QAQGGZRRBVDPEY-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 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 358.35, ALogP 2.47, HBA 7, HBD 1, PSA 97.97, QED 0.53
Compound (SMILES): CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1
InChIKey: TVHPKVHOXPVHLC-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.85, ALogP 3.99, HBA 6, HBD 0, PSA 60.67, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(S)n3-c3cccc4ccccc34)[nH]n2)cc1
InChIKey: JKMKHPDQLYERTO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.48, ALogP 4.77, HBA 6, HBD 2, PSA 68.62, QED 0.43
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HCNFEYAQXGBVLO-UWALROLSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at rat ORL1 receptor expressed in african green monkey COS7 cells assessed as stimulation of [35S]GTPgammaS binding by radioligand receptor-binding assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1967.23
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)c(F)c(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: QBWXYELDUXNSAJ-JDBHXEDDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.28, ALogP 3.54, HBA 3, HBD 1, PSA 43.84, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC
InChIKey: LINFHMWTGYJLOX-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 422.43, ALogP 5.02, HBA 5, HBD 1, PSA 60.45, QED 0.61
Compound (SMILES): CS(=O)(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GOWADPNMGMEPQF-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 393.43, ALogP 0.9, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): CCN(CC)CCN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: ZPZJOEGHLORCHV-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.81, ALogP 2.92, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: QQSJPGFYXMMHIK-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 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): O=c1cc(CNCc2cccc(Cl)c2)oc2ccc(O)c(O)c12
InChIKey: OEBMCHWLROZTPG-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): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: ACIMQWFWBOMNNZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 290.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.36, ALogP 3.72, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1
InChIKey: XNRABRXYGRUDAX-INIZCTEOSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 441.5, ALogP 3.4, HBA 9, HBD 3, PSA 132.77, QED 0.4
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: KWCPBDDHPUENIS-HPRBHFMPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.47, ALogP 3.23, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(OCc3cccc(Cl)c3)cc(O)c12
InChIKey: RLDACGCZSLOROC-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 438.82, ALogP 4.83, HBA 7, HBD 2, PSA 98.36, QED 0.47
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5ccccc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: UICYMQZXHRACIG-KPKWYKMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 391.56, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccn3c2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: SNFXVJPZRORJQP-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cn4)cc3)cn12
InChIKey: XYXWZHUJKCFOAH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.44, ALogP 5.85, HBA 4, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCOC4=O)CC3)C(C)(C)C2)cc1
InChIKey: OBDXIMKFNFSDIF-VQFWCGETSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 547.74, ALogP 5.9, HBA 5, HBD 1, PSA 71.11, QED 0.47
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: UMXDCWKYQFLOJM-NUPZHGKZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.54, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1
InChIKey: BKMFUDJYEMHEKH-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 283.36, ALogP 2.99, HBA 4, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(S(C)(=O)=O)cn4)cc3)cn12
InChIKey: LZGABMVNKCHJEA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 446.53, ALogP 4.24, HBA 6, HBD 1, PSA 93.43, QED 0.49
Compound (SMILES): CCc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: OCXCCNYHGSRYEK-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.42, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3)cn12
InChIKey: UWTLHZUOMNUCCE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 386.43, ALogP 4.97, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: QZLQDTLFMZLLHY-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 389.48, ALogP 4.67, HBA 5, HBD 2, PSA 63.25, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIKey: IZVJVOFBODYIPK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 343.45, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: BMTZVESLRWPUAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.3, ALogP 4.16, HBA 6, HBD 5, PSA 135.96, QED 0.36
Compound (SMILES): COc1cccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)c1
InChIKey: QYZHZZJEYNWHAF-CZMKHNCBSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 545.77, ALogP 5.72, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCCCC1)[C@H]1CCNC1
InChIKey: ABYFXYVIEFXQPH-HNNXBMFYSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.49, ALogP 3.55, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(c1ccccc1)[C@H]1CCNC1
InChIKey: HDXRSCIIKGHXQP-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 334.34, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCC(O)(c2ccccc2)CC1
InChIKey: RVUCFBVJACHZFJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 2721 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.88, ALogP 3.4, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COc1ccc([C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)C(F)(F)F)cc1
InChIKey: DHGONFXRNQVIET-FGUUHEIUSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.74, ALogP 6.27, HBA 4, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(O)c12
InChIKey: RVBSKRBWGPIJIS-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 4, PSA 145.94, QED 0.26
Compound (SMILES): Cc1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: PLERDMUIBPXZDR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by fluorimetric analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 226.28, ALogP 2.84, HBA 2, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: KSQOUNJPKDJKKL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.42, ALogP 3.93, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCCNC2)cc1
InChIKey: ISYQRUPHFNFRMZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 305.43, ALogP 3.93, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): CCc1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1
InChIKey: NAYSJCOQZSLLDI-CVEARBPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.93, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(C[C@H](NC(=O)c3ccccc3)C(=O)NCC#N)c2)cn1
InChIKey: VSNZDNFCCVCSSH-FQEVSTJZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CO)NC3=O
InChIKey: DXXJDEVFDVVIGG-ZETCQYMHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.33, ALogP 1.43, HBA 5, HBD 3, PSA 70.59, QED 0.78
Compound (SMILES): CCCNC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIKey: FHYKOYKLHAIARC-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.43, ALogP 2.43, HBA 5, HBD 3, PSA 62.39, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2[nH]1
InChIKey: NJHBOQUHSQOEQQ-RCTKZWLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 654.77, ALogP 4.8, HBA 6, HBD 5, PSA 157.2, QED 0.14
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: DSYPZNZEDDKOFW-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.64, ALogP 3.28, HBA 7, HBD 4, PSA 130.75, QED 0.23
Compound (SMILES): N#Cc1cc2c(N)n[nH]c2nc1N
InChIKey: QQMCPWOEDXMLTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 174.17, ALogP -0.01, HBA 5, HBD 3, PSA 117.4, QED 0.52
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
InChIKey: BFLLOUQOWDRWQH-FQEVSTJZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc(OCC4CC4)cc23)C(=O)N1
InChIKey: UNTOEJWOGZGOAO-SECBINFHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.4, ALogP 3.23, HBA 4, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SFUKQIBDQAEIQC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.81, ALogP 2.86, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: IJRUXEBHYFAHRG-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 605.74, ALogP 2.77, HBA 9, HBD 5, PSA 171.13, QED 0.15
Compound (SMILES): CN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: VJMRUIUCBLXHTQ-DHIUTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 344.46, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.65
Compound (SMILES): CC(O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cn2)cc1)C(=O)O
InChIKey: SBXVFSKKCXNEDY-AQJFCTLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 588.62, ALogP 2.23, HBA 9, HBD 5, PSA 205, QED 0.18
Compound (SMILES): COc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F
InChIKey: KLZALHRLXXRMDK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.38, ALogP 2.36, HBA 6, HBD 1, PSA 98.49, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: KSZYKGRYELDMJF-CLJLJLNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: PMJHYMLOSPCGKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 541.09, ALogP 4.76, HBA 6, HBD 2, PSA 104.97, QED 0.23
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2C(=O)c3ccccc3C2=O)cc2ccccc21
InChIKey: CNEURECLCXUMNB-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 512.61, ALogP 3.6, HBA 6, HBD 1, PSA 91.72, QED 0.51
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCS(=O)(=O)O)cc2ccccc21
InChIKey: CWNXKWOEVNGXOO-WKCHPHFGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.64, ALogP 3.37, HBA 6, HBD 2, PSA 108.71, QED 0.41
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: JLCRPHKUMRKGFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 579.77, ALogP 8.27, HBA 6, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCN(C)CCc2c[nH]c3ccccc23)cc2ccccc21
InChIKey: XXJKBGJNJRKFOK-VZRBIBDDSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 623.89, ALogP 7.3, HBA 5, HBD 2, PSA 73.37, QED 0.14
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1
InChIKey: WUKAZLUXSULUEP-LJQANCHMSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 462.64, ALogP 2.8, HBA 5, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: GDHXZIQAOUBZCC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccnc1
InChIKey: DGVNUZBITSWBPL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 240.31, ALogP 2.44, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: ABRIRNSRFVVIJK-KIHHCIJBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 559.73, ALogP 1.25, HBA 8, HBD 2, PSA 115.19, QED 0.5
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
InChIKey: DCSUBABJRXZOMT-IRLDBZIGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(OCC(F)(F)F)nc1
InChIKey: WRWGDCFFHDPTMW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.41, ALogP 5.25, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1
InChIKey: FRXWLMMHSBOBJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 295.4, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCC2CCNCC2)c2ccccc21
InChIKey: RUWYCMFBGAONRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.41, ALogP 1.94, HBA 5, HBD 2, PSA 68.06, QED 0.91
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)nc1
InChIKey: MKSKFGDWQWVISO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C(C)C)c2ccccc21
InChIKey: GISYFCKSYSNKHX-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 339.44, ALogP 2.55, HBA 5, HBD 2, PSA 59.19, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1
InChIKey: ALGHKWSXJUQNJJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): O=C1/C(=N\O)c2c(/C=C/c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: DDHASJXGNUWZTM-ZLEWNXFRSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.44, ALogP 4.59, HBA 5, HBD 1, PSA 71.36, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: YJFFCVFRQOXTKL-KYJCGIAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 497.61, ALogP 3.04, HBA 7, HBD 2, PSA 96.3, QED 0.61
Compound (SMILES): Cc1ccc(C2(F)CC2N)cc1
InChIKey: JEBMWAUALYWCIW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1OC
InChIKey: FOIXJKJVLPARQZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 3.4, HBA 4, HBD 0, PSA 51.13, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1N
InChIKey: WRZOMWDJOLIVQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 141.6, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): Nc1cc(Cl)c(N)c(Cl)c1
InChIKey: HQCHAOKWWKLXQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 177.03, ALogP 2.16, HBA 2, HBD 2, PSA 52.04, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChIKey: KXEBLAPZMOQCKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): COc1ccccc1C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1ccccc1OC
InChIKey: JGWXLFDIBMKOBZ-CNXCYTMISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 500.64, ALogP 3.41, HBA 6, HBD 4, PSA 117.12, QED 0.33
Compound (SMILES): O=C(CC1CCCCC1)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1
InChIKey: UEAOAICLIHDGOO-XITCCLNHSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay
Measurement: IC50 = 4391 nM (pChEMBL 5.360000133514404)
Descriptors: MW 548.77, ALogP 5.1, HBA 4, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)c1ccc2c(c1)OCCO2
InChIKey: SUPRDXRBKFNKHZ-DSOCELCXSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 619.09, ALogP 4.35, HBA 6, HBD 4, PSA 117.12, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CNC(=O)OC)c1)C(C)C
InChIKey: BPPJAUKVTMVYPP-QMMLZNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.63, ALogP 2.03, HBA 7, HBD 4, PSA 143.22, QED 0.29
Compound (SMILES): C#Cc1ccc(C(=O)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)cc1OCCCOC
InChIKey: ODNZUSLIDNYDNQ-QDSKXPNFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.66, ALogP 2.56, HBA 6, HBD 3, PSA 114.12, QED 0.24
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(C)c(C)c2)cc1)C(=O)O
InChIKey: WEKKXRVUIMLCSV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1cc(NC(=O)CCC(O)(CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: XQNJAMRLHRQUHB-MLGXSISHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 712.87, ALogP 4.43, HBA 7, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): CCCCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: OYFOHOVAGOABME-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.67, ALogP 4.35, HBA 6, HBD 2, PSA 129.14, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: SRYSLSVPDPEIDN-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 574.63, ALogP 3.59, HBA 7, HBD 2, PSA 138.37, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)s1
InChIKey: MKYCTEHAGZSEMR-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to HSA by isothermal titration calorimetry
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 680.55, ALogP 1.39, HBA 9, HBD 5, PSA 210.54, QED 0.1
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: JZYMMZPAPFPFPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.5, ALogP 6.29, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2
InChIKey: JQOSYJBFVAFNNY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in presence of 5% human serum
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 261.26, ALogP 1.91, HBA 3, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1
InChIKey: QZQQJTOPRXDACA-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 542.59, ALogP 1.77, HBA 8, HBD 3, PSA 158.6, QED 0.34
Compound (SMILES): CN1C[C@@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: ILQXPYNQBBBDKC-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.83, ALogP 3.45, HBA 3, HBD 0, PSA 47.34, QED 0.86
Compound (SMILES): CN1C[C@@H](N(Cc2ccc(F)cc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: QKCIZQYBDUNHIE-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.81, ALogP 3.73, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): CCCC/C(=C\c1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: FQMZMXMFHZGFPU-HEHNFIMWSA-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 382.5, ALogP 5.81, HBA 3, HBD 1, PSA 55.76, QED 0.39