lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: UKJUIBKZHZGMPN-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC(C)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: YYSMEMBZFDSREP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 4.37, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: VQDLEEGRGRCKOX-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.35, ALogP 4.37, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: DXUYJQWVHMAACO-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 4.54, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: XKJPBUAOQLAOKE-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level pre-treated 5 mins before capsaicin stimulation by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.38, ALogP 2.62, HBA 5, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: YNVZNNYDSSGETQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 433.51, ALogP 5.14, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: SBTIGFAQSZYTIC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 467.95, ALogP 5.79, HBA 6, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C)cc2)n1
InChIKey: QZWUZXRKUQRAMF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 447.54, ALogP 5.45, HBA 6, HBD 1, PSA 82.45, QED 0.51
Compound (SMILES): COc1ccc2ncc(C#N)c(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: YKQPAFKXPJPWPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 516.56, ALogP 2.01, HBA 10, HBD 3, PSA 151.51, QED 0.43
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIKey: VYWUEGXWUTVWQD-FYZYNONXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 378.48, ALogP 2.21, HBA 3, HBD 3, PSA 99.28, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)O
InChIKey: PNBJKHBPNIRWAS-RPSZKARGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1052.1
Compound (SMILES): Cc1cc2nc(CCNC(=O)c3ccc(-n4cnnc4)cc3)[nH]c2cc1C
InChIKey: QNOXZLGNUKPKFJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate by fluorescence assay
Measurement: Ki > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 360.42, ALogP 2.73, HBA 5, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(C#N)cc1F)C3
InChIKey: QAFVFZMXEDBWKJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate by fluorescence assay
Measurement: Ki > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 378.41, ALogP 3.04, HBA 5, HBD 2, PSA 90.42, QED 0.72
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2cnnc2)cc1Cl)C3
InChIKey: BQVKWMJDJBXRFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.9, ALogP 3.26, HBA 7, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: DWWCPHPUDHFFPN-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.96, ALogP 4.98, HBA 5, HBD 2, PSA 88.49, QED 0.37
Compound (SMILES): COC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: ZTRQSJJFWJIWOI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.48, ALogP 4.75, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): CCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: RKSAUYPEGYVARN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 447.54, ALogP 5.53, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): CCCCc1ccc(NC(=O)[C@@H]2O[C@@H]2C(N)=O)cc1
InChIKey: QETQXZZDUYKSLT-NWDGAFQWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 262.31, ALogP 1.22, HBA 3, HBD 2, PSA 84.72, QED 0.76
Compound (SMILES): NC(=O)[C@H]1O[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VYZAWJGFABJTFI-UONOGXRCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 298.3, ALogP 1.67, HBA 4, HBD 2, PSA 93.95, QED 0.82
Compound (SMILES): NC(=O)[C@H]1O[C@H]1C(=O)Nc1cccc(Cl)c1
InChIKey: MBWCZMOHXUQUNT-JGVFFNPUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 240.65, ALogP 0.53, HBA 3, HBD 2, PSA 84.72, QED 0.76
Compound (SMILES): NC(=O)[C@H]1O[C@H]1C(=O)Nc1cccc(Oc2ccccc2)c1
InChIKey: XHSXBLKEPKFAKN-UONOGXRCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.3, ALogP 1.67, HBA 4, HBD 2, PSA 93.95, QED 0.82
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccccc1
InChIKey: UDOKHFCNFPFXMO-SFYZADRCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 206.2, ALogP -0.12, HBA 3, HBD 2, PSA 84.72, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Br)cc1
InChIKey: QXPGBZSOGVCSDE-SFYZADRCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 285.1, ALogP 0.64, HBA 3, HBD 2, PSA 84.72, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Br)c(Cl)c1
InChIKey: FQJALHVQVRBZAV-SFYZADRCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 319.54, ALogP 1.29, HBA 3, HBD 2, PSA 84.72, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2O[C@H]2C(N)=O)cc1C
InChIKey: VNQPCKMVGJKTJH-ZJUUUORDSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 234.25, ALogP 0.49, HBA 3, HBD 2, PSA 84.72, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: DGMDMBJEUDSTCY-CVEARBPZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.43, ALogP 0.31, HBA 7, HBD 3, PSA 174.03, QED 0.29
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: KFASJCJZMXBMDH-KGLIPLIRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 313.31, ALogP 1.25, HBA 5, HBD 3, PSA 119.97, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: FTAUSXYITUEDBR-UXHICEINSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of transglutaminase 2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.41, ALogP 3.06, HBA 5, HBD 3, PSA 123.05, QED 0.49
Compound (SMILES): O=c1ccc(-n2ccc3ccc(F)cc32)nn1CCOc1ccnc2cc(OCCCN3CCOCC3)ccc12
InChIKey: AVMUXOWCRXLJPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.6, ALogP 4.05, HBA 9, HBD 0, PSA 83.64, QED 0.25
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C3CC23)cc1
InChIKey: FJHKZEVPGYADEG-NVPAJSRCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@H](COc1ccc(C2=NNC(=O)C3CC23)cc1)CN1CCC[C@H]1C
InChIKey: ADTARRIQWGUIIA-BULQSVBWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 2.66, HBA 4, HBD 1, PSA 53.93, QED 0.87
Compound (SMILES): CN(C)CCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: JHJVGMYHMZFOHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using dichlofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 430.52, ALogP 3, HBA 9, HBD 1, PSA 111.78, QED 0.48
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: YMEFXAYUHCDQHO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.5, ALogP 3.21, HBA 9, HBD 2, PSA 128.77, QED 0.48
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: QGPXEIMWTKWHMH-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 458.53, ALogP 2.78, HBA 9, HBD 1, PSA 128.85, QED 0.45
Compound (SMILES): CN(C)CCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: KDIHNMYGWTUGIV-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.54, ALogP 3.25, HBA 9, HBD 1, PSA 111.78, QED 0.44
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: DQZAEYUQSKTFAR-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Mus musculus
UniProt: P30355
Assay: Inhibition of FLAP in calcimycin-stimulated mouse whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.53, ALogP 3.46, HBA 9, HBD 2, PSA 128.77, QED 0.44
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCCC1CCCCC1
InChIKey: ZEUXTNXHBYCGIB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 5.16, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XOKHGSTOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XYPHTWIQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: YXFMHHXNIYGNKK-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of probe S1 from recombinant human serum albumin domain 3 after 5 mins by fluorescence polarization assay
Measurement: Ki < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 435.52, ALogP 7.01, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: ZFODCXXHTZVRJL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of probe S1 from recombinant human serum albumin domain 3 after 5 mins by fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 548.68, ALogP 6.81, HBA 5, HBD 1, PSA 63.93, QED 0.19
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: CQDRSEXLCHYADG-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of probe S1 from recombinant human serum albumin domain 3 after 5 mins by fluorescence polarization assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 566.7, ALogP 5.85, HBA 7, HBD 1, PSA 81.75, QED 0.21
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: BDLPHNFWEAROFL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from BCL2 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki > 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 821.01, ALogP 6.21, HBA 11, HBD 1, PSA 131.6, QED 0.12
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: XMVAWGSQPHFXKU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 850.05, ALogP 6.05, HBA 11, HBD 1, PSA 134.84, QED 0.11
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)n(Cc5cccnc5)c34)cc2)CC1
InChIKey: VKKQBUSCPZGZBT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 762.91, ALogP 7.9, HBA 9, HBD 1, PSA 114.95, QED 0.12
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: GHWPTWVNZOSEBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 460.55, ALogP 3.06, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: PJTIDEQBVYCKIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 514.52, ALogP 3.95, HBA 7, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: MVYFKOXRGAPNAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.55, ALogP 3.74, HBA 7, HBD 3, PSA 113.96, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): O=C(c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1)N1CCCC1
InChIKey: CQORHEXIKLKTGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.64, ALogP 3.29, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: NKVXPWMSTSLIPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.61, ALogP 2.2, HBA 7, HBD 4, PSA 133.83, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: AYPBWVMVAOAQCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 488.56, ALogP 2.49, HBA 8, HBD 3, PSA 131.03, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-ZNBHNGSHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3-H4 peptide as substrate assessed as H2O2 produced after 15 mins by amplex red assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-ZPMIJRNTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3-H4 peptide as substrate assessed as H2O2 produced after 15 mins by amplex red assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QZCMROJSSNRQQT-UJWBSGRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 746.87, ALogP 1.61, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QQUKFDYXKAFEKI-UJWBSGRQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 764.86, ALogP 1.75, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: OHCPZTLEXGQYJG-UJWBSGRQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 825.77, ALogP 2.37, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: MNSNXOUQPSOGHN-ZWDYZTTJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 707.84, ALogP 1.13, HBA 6, HBD 8, PSA 228.39, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: BVHVEJVRGYHQTC-XFTNXAEASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 698.79, ALogP -0.82, HBA 9, HBD 8, PSA 259.1, QED 0.04
Compound (SMILES): CCCCCn1cc2c(=O)n(C3CCCCC3)nc-2c2ccccc21
InChIKey: NYCQKVYRXZMKRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 337.47, ALogP 5, HBA 4, HBD 0, PSA 39.82, QED 0.61
Compound (SMILES): CCCCCn1cc2c(=O)n(CC3CCCCC3)nc-2c2ccccc21
InChIKey: YVDKLCHAUFGVMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 351.49, ALogP 5.07, HBA 4, HBD 0, PSA 39.82, QED 0.58
Compound (SMILES): CCCCCn1cc2c(=O)n(CCC3CCCCC3)nc-2c2ccccc21
InChIKey: MPTQSKVDQGUFJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 365.52, ALogP 5.46, HBA 4, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): CCCCCn1cc2c(=O)n(CC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21
InChIKey: HPBXVJLLAUTLBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.57, ALogP 5.71, HBA 4, HBD 0, PSA 39.82, QED 0.49
Compound (SMILES): C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: XHCSBQBBGNQINS-DOTOQJQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human D1 receptor transiently expressed in HEK293 cells assessed as potentiation of EC20 dopamine-induced cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 450.41, ALogP 4.75, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): C[C@H]1c2cccc(C(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: CWRORBWPLQQFMX-UONOGXRCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in HEK293 cells assessed as increase in dopamine-induced cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 422.35, ALogP 4.27, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
InChIKey: JTIOFEOXCFFWJI-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.5, ALogP 4.06, HBA 6, HBD 2, PSA 73.11, QED 0.52
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Nc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: YGOVBZXRSHMSPD-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.51, ALogP 4.6, HBA 5, HBD 3, PSA 81.88, QED 0.56
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: UCZWHTSRFTVJRI-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.54, ALogP 4.63, HBA 5, HBD 2, PSA 73.09, QED 0.62
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Sc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: LXYZIFXILNIABT-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.57, ALogP 5.01, HBA 5, HBD 2, PSA 69.85, QED 0.59
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(S(=O)(=O)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: VTMZMKMCPQYOPV-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 450.56, ALogP 3.69, HBA 6, HBD 2, PSA 103.99, QED 0.6
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: KFEALFUIWDTBKJ-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.53, ALogP 4.45, HBA 4, HBD 2, PSA 69.85, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccccc3)no2)cc1
InChIKey: UYCSTQIXZLGKEN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 3.86, HBA 6, HBD 3, PSA 106.07, QED 0.41
Compound (SMILES): Cc1ccc(-c2noc(CNCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: NHLUFPGZCQCLFT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 4.17, HBA 6, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): COc1ccc(-c2noc(CNCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: OEIWOBHSMWRABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.87, HBA 7, HBD 3, PSA 115.3, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: LJBUMSGFXZINOC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.45, ALogP 4.88, HBA 6, HBD 3, PSA 106.07, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: CQHWRSUFZNEJSA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.9, ALogP 4.51, HBA 6, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIKey: BDRCYQNCRYTWTB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 3.77, HBA 8, HBD 3, PSA 149.21, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1
InChIKey: QPBKWWNMNUELRA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.44, ALogP 4, HBA 6, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccs3)no2)cc1
InChIKey: RSBCERVMBISRML-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.92, HBA 7, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccnc3)no2)cc1
InChIKey: AKQWBZOXKLIDSR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.26, HBA 7, HBD 3, PSA 118.96, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccccc3Cl)no2)cc1
InChIKey: XEVYWXCPXAPZLW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.9, ALogP 4.51, HBA 6, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccccc3)no2)cc1
InChIKey: VNQHKBYANKJVHF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.34, ALogP 2.15, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(CNCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: UQQNVHLKGVLXKE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.37, ALogP 2.45, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CNCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: DCPIIEWGXPWHAR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.37, ALogP 2.15, HBA 7, HBD 3, PSA 109.51, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: YGVKLOQEGNQXDE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.34, ALogP 3.16, HBA 6, HBD 3, PSA 100.28, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: UEZYRNBASLGDRE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.79, ALogP 2.8, HBA 6, HBD 3, PSA 100.28, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIKey: PRTZUBACELMNIC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.34, ALogP 2.05, HBA 8, HBD 3, PSA 143.42, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1
InChIKey: UDYKIWGKGMYZAM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.33, ALogP 2.28, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3cccs3)no2)cc1
InChIKey: VENKYRVDNRMBJI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.37, ALogP 2.21, HBA 7, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): Nc1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: AWABUAVFINXSIH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 276.34, ALogP 3.91, HBA 3, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: YLRVMCQQJPRAJA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 306.32, ALogP 4.24, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: JADGDGGIQZJLDU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCCc2ccccc2)c1
InChIKey: FYPJWRPXWJDUJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 334.38, ALogP 4.67, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCc2ccccc2)c1
InChIKey: OVXKQKSKDOQCOM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.32, ALogP 4.24, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: NJQHXTMWQLKXLM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCCc2ccccc2)c1
InChIKey: IGXKTKWIRHTBJG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 4993 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.38, ALogP 4.67, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: MZWHNGPXADHQGB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.35, ALogP 5.39, HBA 2, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: TYMOGYMPNZWWKQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 300.36, ALogP 4.24, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: FGLQOZQIGZKPTR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 300.36, ALogP 4.24, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2cccnc2)c(OCCc2ccccc2)c1
InChIKey: BFRUEBOGSICGKZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2ccncc2)c(OCCc2ccccc2)c1
InChIKey: KEFDYWRWIBRFTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: GOYOLHWWQMGLGG-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in HEK293 cells by automated patch-clamp system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.38, ALogP 4.49, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)n1
InChIKey: GSKQCADKMBMWTN-ZSHCYNCHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human somatostatin 4 receptor expressed in H4 cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 60 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 309.41, ALogP 2.36, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21
InChIKey: HKKUYICHOOHPHK-IMRBUKKESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human somatostatin 4 receptor expressed in H4 cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 60 mins by time-resolved fluorescence assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 298.39, ALogP 1.39, HBA 4, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): CC(C)(NC(=O)[C@H]1[C@@H]2CNC[C@@H]21)c1noc2c(F)cccc12
InChIKey: WAEYURGKDVTCPM-IAZYJMLFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 5 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 9853 nM (pChEMBL 5.00600004196167)
Descriptors: MW 303.34, ALogP 1.78, HBA 4, HBD 2, PSA 67.16, QED 0.91
Compound (SMILES): Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1
InChIKey: LQCKJXUIGFQXBA-NHAGDIPZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 5 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 9860 nM (pChEMBL 5.00600004196167)
Descriptors: MW 310.4, ALogP 1.75, HBA 4, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: VWFKACUYWYZVSW-RLLPEYFOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human whole blood assessed as repression of IL-1-induced TNF-alpha production after 4 hrs by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.47, ALogP 4.04, HBA 3, HBD 3, PSA 60.69, QED 0.76