lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO/N=C(\CCN1CCN(c2nccs2)CC1)c1ccccc1
InChIKey: JHVJCSPJYFYTJV-LVZFUZTISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.48, ALogP 3.1, HBA 6, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CSc1ccc(/C=C2\N=CN(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIKey: KGOACNOBHXCLBC-PXNMLYILSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.91, ALogP 2.87, HBA 6, HBD 2, PSA 116.14, QED 0.51
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: LTQLAQMKBRHVMW-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.6, ALogP 3.56, HBA 5, HBD 4, PSA 67.76, QED 0.35
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIKey: HLSZVIJXLSHTNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.65, ALogP 5.93, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)o1
InChIKey: JKBUDDSGMWGQDN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.24, ALogP 2.96, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: OIAXYOYURWHBOP-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: OIAXYOYURWHBOP-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
InChIKey: DASVXRJADIYRNJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.35, ALogP 3.27, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: ZKMKAGTWPRBWAK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1C
InChIKey: RCSRPVRMQQOAEC-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIKey: OWVLKCRXPYZKDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 586.67, ALogP 6.08, HBA 9, HBD 1, PSA 92.29, QED 0.26
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CC(=O)O)cc1
InChIKey: OJKIUURDWZWFAM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 229.28, ALogP 2.72, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1CCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: IPRXWMYVCKZIQS-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 673.77, ALogP -0.06, HBA 10, HBD 6, PSA 245.72, QED 0.12
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIKey: KDVGXXBOCUFNTQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 294.29, ALogP 1.83, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: JLRPBEAXLCQKGS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.33, ALogP 2.31, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): O/N=C(\CCN1CCN(c2nccs2)CC1)c1ccccc1
InChIKey: SZMPQKFRLPKDJE-OBGWFSINSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.43, ALogP 2.53, HBA 6, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: WNAXKRPJRKDWMB-QURGRASLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.47, ALogP 3.64, HBA 4, HBD 0, PSA 28.07, QED 0.57
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccc(F)cc1OC(C)C
InChIKey: DUPIDHLQYAARAM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 584.7, ALogP 6.85, HBA 8, HBD 1, PSA 83.06, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: NBTNHSGBRGTFJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.68, ALogP 5.94, HBA 9, HBD 1, PSA 92.29, QED 0.28
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: GPYPLTYWZZWNHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.72, ALogP 7.59, HBA 7, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: KPQJQFYLUIIHKC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.7, ALogP 5.95, HBA 10, HBD 1, PSA 101.52, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: QQVSOFKHHODIKB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 628.73, ALogP 5.96, HBA 11, HBD 1, PSA 110.75, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1CCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: UHOUPDXHBXXBLE-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 646.75, ALogP 0.54, HBA 10, HBD 6, PSA 222.86, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YPSMIMXFFGKHRC-DJQAJQEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1564.91
Compound (SMILES): CCCCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: GKAHQRUGLPWNGV-DARPEHSRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.51, ALogP 3.81, HBA 5, HBD 0, PSA 40.96, QED 0.38
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2C#N)CC1)c1ccccc1
InChIKey: ZIILEXADMQOPGL-DARPEHSRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 0, PSA 51.86, QED 0.56
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2OC)CC1)c1ccccc1
InChIKey: RRLXSFARLGMETD-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN(C)C)cc3)n2)c(OC)c1
InChIKey: PRFGCHAHYIAXCL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 557.65, ALogP 6.13, HBA 9, HBD 1, PSA 98.28, QED 0.23
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN(C)C)cc3)n2)c(OC)c1
InChIKey: JBUBKVHDFJCRSZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.68, ALogP 6.52, HBA 9, HBD 1, PSA 98.28, QED 0.19
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: PELUCDAGCYAICS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 612.73, ALogP 5.82, HBA 10, HBD 1, PSA 101.52, QED 0.22
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-IDZRBWSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-DYIKCSJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-OCBJUFRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CN(C[C@@H](N)Cc1ccc(O)cc1)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: MFJISDVQUKRCLK-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.57, ALogP 3.3, HBA 5, HBD 4, PSA 81.75, QED 0.38
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1F
InChIKey: FWVWHGXSEQRIPA-OQKWZONESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CC(C)O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: PXGMOFVEMKIYBL-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 352.48, ALogP 3.42, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): C=CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: DAYZTFAZYTUMGD-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.47, ALogP 3.2, HBA 5, HBD 0, PSA 40.96, QED 0.32
Compound (SMILES): CCO/N=C(\CCN1CCN(c2cccc(OC)c2)CC1)c1ccccc1
InChIKey: QXVPJBFZQYNEQD-GHVJWSGMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccc(OC)cc2)CC1)c1ccccc1
InChIKey: ZLAWFXLXUPPLDK-GHVJWSGMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: QOCMZEOVWQAOFT-XYISZGLCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 845.06, ALogP 3.4, HBA 7, HBD 8, PSA 230.93, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)O
InChIKey: CLAPAZQQSRVIAI-HWYAFXHLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 859.08, ALogP 3.79, HBA 7, HBD 8, PSA 230.93, QED 0.13
Compound (SMILES): NC(CSCc1oc(-c2ccccc2)cc1C(=O)O)C(=O)O
InChIKey: OWKFSBMZASSGMV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 321.35, ALogP 2.29, HBA 5, HBD 3, PSA 113.76, QED 0.72
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-FRXPANAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIKey: JNTMAZFVYNDPLB-PEDHHIEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin) assessed as inhibition of endomorphin-2 degradation after 30 min
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.45, ALogP 0.97, HBA 4, HBD 3, PSA 112.73, QED 0.61
Compound (SMILES): N=c1c2ccccc2nc2n1CCC2
InChIKey: AOSPPBURKIEYRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 185.23, ALogP 1.46, HBA 3, HBD 1, PSA 41.67, QED 0.66
Compound (SMILES): N=c1c2ccccc2nc2n1CCCCCC2
InChIKey: JMXRMRMGWCXWFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 227.31, ALogP 2.63, HBA 3, HBD 1, PSA 41.67, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: PXHYKZAQKZISEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCSSCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XCPOVYLRRXLBNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5115 nM (pChEMBL 5.289999961853027)
Descriptors: MW 574.77, ALogP 1.16, HBA 8, HBD 4, PSA 178.52, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS)cc1
InChIKey: JZKNJCVXNLUHEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 288.39, ALogP 0.31, HBA 4, HBD 3, PSA 89.26, QED 0.66
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: IMQLTHGMTZPIHZ-JXPYRENWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 564.82, ALogP 7.46, HBA 6, HBD 0, PSA 60.36, QED 0.2
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCSSCCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: ATIAHMMSIUIHRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 534.67, ALogP -0.58, HBA 14, HBD 4, PSA 230.08, QED 0.16
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: GFKGHNYRKPBMSP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 493.65, ALogP 6.32, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Clc1ccc2c(c1)N=C1CCCN1C2NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VEIMVQZEDAZLJO-BVNFUTIRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.57, ALogP 6.96, HBA 6, HBD 1, PSA 57.81, QED 0.28
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCCc3ccccc3)C2)C1
InChIKey: RCKQSOSJWIPOPL-IHLOFXLRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 578.68, ALogP 5.94, HBA 3, HBD 1, PSA 55.89, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
InChIKey: IPPFWRRJWLCWGK-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.31, ALogP 2.46, HBA 5, HBD 2, PSA 105.11, QED 0.84
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCN
InChIKey: UQONPJCGCFSSPL-QHCPKHFHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.65, ALogP 3, HBA 5, HBD 5, PSA 116.48, QED 0.21
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCN
InChIKey: BIIUVXXSWDUEEJ-DEOSSOPVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 462.68, ALogP 3.4, HBA 5, HBD 5, PSA 116.48, QED 0.19
Compound (SMILES): CCCCC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O
InChIKey: WZNQNUWHNJHSGU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.47, ALogP 5.48, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(O)cc1
InChIKey: PLRCLQGHUZGZQN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.46, ALogP 5.16, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PTHMERWLLKXUPI-SZDCHMHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.66, ALogP 5.12, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): CC1CCC(N[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: ZMJZGADTCFELGA-LPCGZPDWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 556.67, ALogP 5.88, HBA 3, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: BSLAOCJVMOGUKX-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 = 61730 nM (pChEMBL 4.210000038146973)
Descriptors: MW 321.36, ALogP 2.77, HBA 6, HBD 1, PSA 103.34, QED 0.85
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCN
InChIKey: BWFRMYKVIRGJOT-VWLOTQADSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.71, ALogP 3.79, HBA 5, HBD 5, PSA 116.48, QED 0.17
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCCN
InChIKey: GEUDZGLBYPOUTN-SANMLTNESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.73, ALogP 4.18, HBA 5, HBD 5, PSA 116.48, QED 0.16
Compound (SMILES): O=C1C=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2)CC1
InChIKey: RSNGIABRBFWZKL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 314.39, ALogP 4.09, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2)CCC1=O
InChIKey: PTCVKBLDOAMFIC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.42, ALogP 4.48, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCOCC2)cc1
InChIKey: DQQYWOXEKNTVBL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.62, ALogP 5.16, HBA 5, HBD 1, PSA 59, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(C2=C3c4ccc(O)cc4CC3(Cc3ccccc3)CCC2=O)cc1
InChIKey: IAUSPZCQVJGJQM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.58, ALogP 5.39, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCC4)n3c(nc2c1)CCCC3
InChIKey: VNNMSZJFRRBCOO-WANSBIPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 508.71, ALogP 5.9, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCS)s1
InChIKey: RQOYDSTYJOSMPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 268.35, ALogP -0.56, HBA 7, HBD 3, PSA 115.04, QED 0.5
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCSSCCC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: LFMCGFGEHHNOOT-KAVGSWPWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 562.73, ALogP -1.71, HBA 14, HBD 2, PSA 214.82, QED 0.26
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCCCCN
InChIKey: QLTKHQBBVFTAHY-NDEPHWFRSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 518.79, ALogP 4.96, HBA 5, HBD 5, PSA 116.48, QED 0.12
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccc(F)cc2)CCC1=O
InChIKey: SVRLWGHOCNZNAU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2cccc(F)c2)CCC1=O
InChIKey: QSROZUUOXPPUOM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCCC4)n3c(nc2c1)CCCCC3
InChIKey: PELWDNRUEXDOHY-SGRXOXICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.77, ALogP 6.68, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NYLCXDVJOVAEFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.66, ALogP 1.72, HBA 8, HBD 4, PSA 178.52, QED 0.26
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: VIFYVTWZHBRVAT-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: BNRDFOUAOKQFGO-ICFOKQHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 275.78, ALogP 3.34, HBA 3, HBD 0, PSA 30.18, QED 0.79
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCS
InChIKey: PVJPCHXFBKNZDX-VMPITWQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 282.37, ALogP -1.12, HBA 7, HBD 2, PSA 107.41, QED 0.68
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2F)CCC1=O
InChIKey: VGJLNMNAFJXDMH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CCCC/N=c1/c2ccccc2nc2n1CCC2
InChIKey: SLFCMGSCCAZINJ-NXVVXOECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 241.34, ALogP 2.68, HBA 3, HBD 0, PSA 30.18, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1
InChIKey: MRLVIVXGUGNENL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 308.38, ALogP 1.88, HBA 4, HBD 3, PSA 89.26, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2S)cc1
InChIKey: UGDACHDXSPSRPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 336.44, ALogP 1.6, HBA 4, HBD 3, PSA 89.26, QED 0.72
Compound (SMILES): CC1=C2c3ccc4[nH]nnc4c3CC2(Cc2ccccc2)CCC1=O
InChIKey: IZXPVMNCUBQKMG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.4, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PGTWZAKNFNDYAO-OAZKENCHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.63, ALogP 4.73, HBA 6, HBD 0, PSA 60.36, QED 0.35
Compound (SMILES): Clc1ccc2/c(=N/CCCCCCC/N=c3\c4ccc(Cl)cc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: LESOAIVJHYNIDH-VPROMNBDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535.52, ALogP 6.04, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NBSRUZQXRUNPNY-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 = 31570 nM (pChEMBL 4.5)
Descriptors: MW 321.31, ALogP 2.15, HBA 6, HBD 3, PSA 142.41, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(Cl)c2)cc1
InChIKey: CNOMOEITTQLGJX-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.75, ALogP 3.11, HBA 5, HBD 2, PSA 105.11, QED 0.85
Compound (SMILES): O=C1CCC2(Cc3ccc(Cl)cc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: YHOXIEXEPIIKMD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 528.09, ALogP 6.97, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O
InChIKey: MMOLYSUHEKSQBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 436.48, ALogP 5.13, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): COC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: ZYZXCPVWUZRARY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 390.44, ALogP 4.3, HBA 5, HBD 1, PSA 77.49, QED 0.51
Compound (SMILES): COC(=O)C(CCCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: VSXXYEHCIYWRSX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of HCPTPA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.5, ALogP 2.8, HBA 6, HBD 2, PSA 119, QED 0.33
Compound (SMILES): CN(Cc1ccc(-c2ccc(CN(C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: QDVWETVNLSAZBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.64, ALogP 6.88, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): CCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: SNELYVVCHDOVFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by radio ligand binding assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(CC(OC(C)C)C(=O)O)ccc21
InChIKey: PABWXIBCXIQVPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by radio ligand binding assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: SOUNJDHGUGDNBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by radio ligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)cc3)oc2C)c1)C(=O)O
InChIKey: VKXXMTBEMZTIPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 422.46, ALogP 4.82, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human f7a
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: ZYXIXLCLHFATLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 472.46, ALogP 5.7, HBA 5, HBD 1, PSA 77.49, QED 0.36
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIKey: RTXIDZKNOYTSIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.52, ALogP 5.25, HBA 5, HBD 1, PSA 77.49, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5cccc(C(F)(F)F)c5)s4)c2C3)CC1
InChIKey: UKSRSPVTFVLKRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 580.68, ALogP 6.14, HBA 5, HBD 2, PSA 67.5, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: IKSFNOMXHPMYIQ-AWEZNQCLSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 344.52, ALogP 3.43, HBA 4, HBD 3, PSA 67.43, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)C2CC2)c1
InChIKey: SFCSGFUQASTWES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 552.75, ALogP 5.96, HBA 5, HBD 2, PSA 67.5, QED 0.26
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: UDXHXODNGSKQKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.55, ALogP 5.81, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: FVPCEABQEUPZJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.57, ALogP 5.98, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCC1
InChIKey: NREURQUIJSGJMZ-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.55, ALogP 3.82, HBA 4, HBD 3, PSA 67.43, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1
InChIKey: RTVMPAGMFUPGRI-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.58, ALogP 4.21, HBA 4, HBD 3, PSA 67.43, QED 0.34
Compound (SMILES): CCOC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OCc1ccccc1)C(=O)OC.N
InChIKey: VYWRHLIYDBBZCJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.5, ALogP 1.85, HBA 8, HBD 3, PSA 157.33, QED 0.2
Compound (SMILES): CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
InChIKey: CXAGHAZMQSCAKJ-WAHHBDPQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.55, ALogP 0.66, HBA 8, HBD 2, PSA 147.24, QED 0.53
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(C)cc(C)c3)oc2C)c1)C(=O)O
InChIKey: DSKLBNZCCNQVBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.52, ALogP 5.3, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1O
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s2)CC1
InChIKey: SLZDAHQKZCFNCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 598.67, ALogP 6.28, HBA 5, HBD 2, PSA 67.5, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3cccc(OC(F)(F)F)c3)s2)CC1
InChIKey: HIFPXVLZYKQXID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 596.68, ALogP 6.02, HBA 6, HBD 2, PSA 76.73, QED 0.24
Compound (SMILES): CCOC(Cc1ccc2c(c1)c(C)cn2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: KWGGIRZLUSNBCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1cccc(Cl)c1)CC2
InChIKey: WWZNPMCMNQTFRR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.99, ALogP 4.61, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O
InChIKey: PYCNZTVHCBCNPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition at recombinant human CYP2C19
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.41, ALogP 4.87, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1cccc(F)c1)CC2
InChIKey: VTESATXDAMBSLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 5301 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.54, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: IOYMPNIPADFRMW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: KIXJPVWFCZCXOL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.42, ALogP 5, HBA 6, HBD 3, PSA 105.82, QED 0.42
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45