lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/N=C/c2cn(C(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: RHVGWXKMQNCFMA-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 338.41, ALogP 5.39, HBA 3, HBD 0, PSA 34.36, QED 0.46
Compound (SMILES): O=C(c1ccccc1)n1cc(/C=N/c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: XCIQNUJEBFSMTN-MZJWZYIUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 392.38, ALogP 6.1, HBA 3, HBD 0, PSA 34.36, QED 0.39
Compound (SMILES): O=C(c1ccccc1)n1cc(/C=N/c2ccc(Cl)cc2)c2ccccc21
InChIKey: HABQUBUTFCPPRO-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 358.83, ALogP 5.73, HBA 3, HBD 0, PSA 34.36, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(Cc4ccccc4)nc23)cc1
InChIKey: GEWUFOXOPUAMSC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.55, ALogP 3.2, HBA 5, HBD 4, PSA 124.18, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1
InChIKey: KZJVBTYHGQRVEV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.49, ALogP 2.49, HBA 5, HBD 4, PSA 124.18, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CCCC4)nc23)cc1
InChIKey: OSGOEXDFPUYQTQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 442.54, ALogP 3.27, HBA 5, HBD 4, PSA 124.18, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)cc1
InChIKey: OPQPTLILQCWIHW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.97, ALogP 3.93, HBA 5, HBD 4, PSA 124.18, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4F)nc23)cc1
InChIKey: KWPUTHKODDYGAB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells assessed as glycogen synthase activation measured after 24 hrs under serum starving condition
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.5, ALogP 3.56, HBA 5, HBD 4, PSA 124.18, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1
InChIKey: JTQQGQJIOVUSHE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.51, ALogP 3.42, HBA 5, HBD 4, PSA 124.18, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1
InChIKey: AVYXLODEVMHRIU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 502.96, ALogP 4.07, HBA 5, HBD 4, PSA 124.18, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccncc4)nc23)cc1
InChIKey: CZFKMQKYDMPGNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.51, ALogP 2.67, HBA 6, HBD 4, PSA 137.07, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5ccc(F)cc5)nc34)cc2)cc1
InChIKey: KTMJNXVUTAIOBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 544.61, ALogP 5.16, HBA 5, HBD 4, PSA 124.18, QED 0.21
Compound (SMILES): O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1
InChIKey: VBXXIIUXGXMRCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.92, ALogP 4.41, HBA 5, HBD 4, PSA 124.54, QED 0.26
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12
InChIKey: MYNYLDGDHJFMCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.3, ALogP 4.26, HBA 5, HBD 3, PSA 95.83, QED 0.4
Compound (SMILES): O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12
InChIKey: BFVDVXCPMOHDSM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 499.19, ALogP 5.57, HBA 5, HBD 3, PSA 95.83, QED 0.3
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(F)c(Cl)c3)nc12
InChIKey: LIGIIYFIBGCDCU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.84, ALogP 3.74, HBA 5, HBD 3, PSA 95.83, QED 0.42
Compound (SMILES): Cc1cn(CCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cn1
InChIKey: LACCCLQSCUIPJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.46, ALogP 3.32, HBA 6, HBD 3, PSA 95.83, QED 0.45
Compound (SMILES): CCN1CCN(C(=O)c2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5cccs5)nc34)cc2)CC1
InChIKey: QDFXOCRBJHKAQV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.63, ALogP 3.75, HBA 6, HBD 3, PSA 101.56, QED 0.36
Compound (SMILES): O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: RAUHCGOPQCCBOW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.32, ALogP 4.32, HBA 6, HBD 3, PSA 95.83, QED 0.39
Compound (SMILES): O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccco3)nc12
InChIKey: HGSDLYGGJSEMFM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.26, ALogP 3.85, HBA 6, HBD 3, PSA 108.97, QED 0.41
Compound (SMILES): Cc1cccn2c(NC3CCCCC3)c(-c3ccc(F)cc3)nc12
InChIKey: FZRWAPCBKUEMEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.42, ALogP 5.19, HBA 3, HBD 1, PSA 29.33, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)c(NC3CCCCC3)n2c1
InChIKey: GVFAVXZTDKXHJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 4.96, HBA 5, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): Cc1ccc2nc(-c3ccccc3O)c(NC3CCCCC3)n2c1
InChIKey: XHXUSKGTMYPQMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.42, ALogP 4.76, HBA 4, HBD 2, PSA 49.56, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)c(NC3CCCCC3)n2c1
InChIKey: ARTIMRDZLIRIGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.42, ALogP 4.76, HBA 4, HBD 2, PSA 49.56, QED 0.73
Compound (SMILES): Oc1ccc(-c2nc3ccc(Br)cn3c2NC2CCCCC2)cc1
InChIKey: HUDNRQCBCHUNHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.29, ALogP 5.21, HBA 4, HBD 2, PSA 49.56, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1
InChIKey: VYZMYGNLFOTRQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.45, ALogP 5.06, HBA 4, HBD 1, PSA 38.56, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1)c1cccs1
InChIKey: NINQBDFAFZBRJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.55, ALogP 6.06, HBA 5, HBD 2, PSA 58.43, QED 0.42
Compound (SMILES): CCOc1ccc2[nH]c(=O)c(-c3nc4ccc(C)cn4c3NC3CCCCC3)cc2c1
InChIKey: BLSFZWWBJCEZAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 416.53, ALogP 5.29, HBA 5, HBD 2, PSA 71.42, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)cc1
InChIKey: ZJLDMNIEWUCZQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.91, ALogP 5.47, HBA 4, HBD 1, PSA 32.57, QED 0.66
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: ITCJJNJMYCQGTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 390.53, ALogP 4.89, HBA 5, HBD 1, PSA 41.8, QED 0.69
Compound (SMILES): Clc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: OCPYTGAMKYQMKK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.95, ALogP 5.24, HBA 5, HBD 1, PSA 41.8, QED 0.64
Compound (SMILES): Brc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: FSEIQOBMIQHBFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.4, ALogP 5.35, HBA 5, HBD 1, PSA 41.8, QED 0.58
Compound (SMILES): c1ccn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2c1
InChIKey: YHLCSPQXIWZBRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 376.5, ALogP 4.58, HBA 5, HBD 1, PSA 41.8, QED 0.72
Compound (SMILES): Clc1ccc2nc(-c3ccc(N4CCCCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: CYZCTDZJYYJZCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.98, ALogP 6.39, HBA 4, HBD 1, PSA 32.57, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ccc(Cl)cn4c3NC3CCCCC3)cc2)CC1
InChIKey: HHYPLRPCCNZEPC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.08, ALogP 6.46, HBA 6, HBD 1, PSA 62.11, QED 0.44
Compound (SMILES): c1cnc2nc(-c3ccc(N4CCOCC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: GRTTYDAVEXPIIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.49, ALogP 3.98, HBA 6, HBD 1, PSA 54.69, QED 0.75
Compound (SMILES): c1cnn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2c1
InChIKey: TXBZSAMCQWEJGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.49, ALogP 3.98, HBA 6, HBD 1, PSA 54.69, QED 0.75
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2cn1
InChIKey: FXJIJYLUBIEQSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.49, ALogP 3.98, HBA 6, HBD 1, PSA 54.69, QED 0.75
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2s1
InChIKey: ULCHJALZVCDNEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 382.53, ALogP 4.64, HBA 6, HBD 1, PSA 41.8, QED 0.71
Compound (SMILES): Clc1ccc2nc(-c3ccc(N4CCOCC4)cc3)n(CC3CCCCC3)c2c1
InChIKey: NJRFDPRELYWIJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.96, ALogP 5.77, HBA 4, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Cl)cc3n2CC2CCCCC2)cc1
InChIKey: LJLZXVXZYIAWHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.92, ALogP 6, HBA 3, HBD 0, PSA 21.06, QED 0.56
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccccc2)=N1
InChIKey: ZJSPQEYXVVTWGL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.41, ALogP 3.47, HBA 4, HBD 0, PSA 45.03, QED 0.85
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)=N1
InChIKey: QVXSGBCTYAQMEU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 3.61, HBA 4, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)=N1
InChIKey: SDGNMBQUZIXYSU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 355.85, ALogP 4.12, HBA 4, HBD 0, PSA 45.03, QED 0.81
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(Br)cc2)=N1
InChIKey: VZUOXKTTZJFLLO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.3, ALogP 4.23, HBA 4, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: VJEUAMRGXUPVET-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 335.43, ALogP 3.78, HBA 4, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: CZGCQVKQPNVWSZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.43, ALogP 3.48, HBA 5, HBD 0, PSA 54.26, QED 0.85
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccccc2)=N1
InChIKey: RSCOISQCBWSURO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 339.4, ALogP 3.61, HBA 4, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)=N1
InChIKey: SCKMFGVJIOSCPI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 357.39, ALogP 3.75, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(Cl)cc2)=N1
InChIKey: DFNFUUKHJCBGNQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 373.84, ALogP 4.26, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(Br)cc2)=N1
InChIKey: HLYYORUNLXZMBW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.29, ALogP 4.37, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: YIDKQMAIVFRLMJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 353.42, ALogP 3.91, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: RWZFERBECCSPBU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 369.42, ALogP 3.61, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)=N1
InChIKey: VTXQTIHBNGSDQB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.85, ALogP 4.12, HBA 4, HBD 0, PSA 45.03, QED 0.81
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(F)cc2)=N1
InChIKey: QPWGGZYRDAMYQG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 16420 nM (pChEMBL 4.789999961853027)
Descriptors: MW 373.84, ALogP 4.26, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)=N1
InChIKey: SUNYHTNCCXSBQC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 390.3, ALogP 4.77, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Br)cc2)=N1
InChIKey: BCGJQZHTJZOQHC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 434.75, ALogP 4.88, HBA 4, HBD 0, PSA 45.03, QED 0.68
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: XGYONXNDSMGIDL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 369.88, ALogP 4.43, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: BGGNHDDNOKPDMN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 385.88, ALogP 4.13, HBA 5, HBD 0, PSA 54.26, QED 0.8
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)=N1
InChIKey: ILHWBBJDMDWNNH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.3, ALogP 4.23, HBA 4, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)=N1
InChIKey: QJDZBJMJPZWLKU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.29, ALogP 4.37, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)=N1
InChIKey: UJDNKFDRJWNSEG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 434.75, ALogP 4.88, HBA 4, HBD 0, PSA 45.03, QED 0.68
Compound (SMILES): O=C1NC(=S)SC1Cc1ccccc1
InChIKey: HEFVAMUJRPNDFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +9, +10 and +11 charge states for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 223.32, ALogP 1.75, HBA 3, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(OCCCN3CCCCC3)cc2)cn[nH]1
InChIKey: ZSXVTCQOHADCFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(C)c(=O)c2)cc1
InChIKey: QJAUWCVZCCDKQC-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): Cn1ncc(-c2ccc(OCCCN3CCCCC3)cc2)cc1=O
InChIKey: IQDHHFRBYSXXIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): Cn1ncc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1=O
InChIKey: FSIKVHPOLUUBDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]NAMH from rat cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 341.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): COc1cccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)c1
InChIKey: XWICHVTVSMTBJH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 335.45, ALogP 5.06, HBA 4, HBD 1, PSA 38.56, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1OC
InChIKey: KMEYZQWIGFUXKD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.48, ALogP 5.07, HBA 5, HBD 1, PSA 47.79, QED 0.69
Compound (SMILES): Cc1ccc2nc(-c3cccc(Oc4ccccc4)c3)c(NC3CCCCC3)n2c1
InChIKey: OFGQLONBOFCMBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.52, ALogP 6.85, HBA 4, HBD 1, PSA 38.56, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCc4ccccc4)cc3)c(NC3CCCCC3)n2c1
InChIKey: YZXBPEQVXMNLQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.55, ALogP 6.63, HBA 4, HBD 1, PSA 38.56, QED 0.39
Compound (SMILES): Cc1ccc2nc(-c3ccc(Oc4ccccc4)cc3)c(NC3CCCCC3)n2c1
InChIKey: XITSTCZDUMMNGH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.52, ALogP 6.85, HBA 4, HBD 1, PSA 38.56, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3cccc(OCc4ccccc4)c3)c(NC3CCCCC3)n2c1
InChIKey: WYVIKBWDIHMCJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.55, ALogP 6.63, HBA 4, HBD 1, PSA 38.56, QED 0.39
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Br)cc2)=N1
InChIKey: SYYWHQJNQNTVHC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.2, ALogP 4.99, HBA 4, HBD 0, PSA 45.03, QED 0.61
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: UIDCZJGQYLGZEO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.33, ALogP 4.54, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: BZFPYVHUYNZICS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 430.33, ALogP 4.24, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1
InChIKey: OQVSAKUFJLVWSE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.43, ALogP 3.78, HBA 4, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(F)cc3)C2)cc1
InChIKey: NTCYROXBTZYTDM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.42, ALogP 3.91, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: RTGHDFBNYWRBCB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 369.88, ALogP 4.43, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1
InChIKey: DMSGOCXLZYJECI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 414.33, ALogP 4.54, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(C)cc3)C2)cc1
InChIKey: VPPXRIQJRSEVGR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.46, ALogP 4.08, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: IOFSQNYFJYCKST-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 365.46, ALogP 3.78, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1
InChIKey: MHPKGGGCCZJCKM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 351.43, ALogP 3.48, HBA 5, HBD 0, PSA 54.26, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(F)cc3)C2)cc1
InChIKey: CVXCGOOTIVLTGK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 369.42, ALogP 3.61, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: ZJGVRTUMQUFUOX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 385.88, ALogP 4.13, HBA 5, HBD 0, PSA 54.26, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1
InChIKey: VYIOEWGYVSVAKJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 430.33, ALogP 4.24, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(C)cc3)C2)cc1
InChIKey: JHKMFBABCJZIJU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.46, ALogP 3.78, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: QATSQOZRVCGSQI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 381.46, ALogP 3.48, HBA 6, HBD 0, PSA 63.49, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIKey: JCZRVLWDCPUWKW-UBKPWBPPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 424.65, ALogP 3.57, HBA 6, HBD 2, PSA 121.9, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: QVEDXOJKSBOJFM-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.26, ALogP 2.06, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SGIUPSNOFYYWMP-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: GJRUGAROKNDLDX-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: RGNFUPWYQNYCNG-XDHOZWIPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.4, ALogP 3.17, HBA 4, HBD 2, PSA 78.76, QED 0.57
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/NC(=S)N[C@@H]1CN2CCC1CC2
InChIKey: XFQFDFWONSBRIF-MLHZQLSASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.48, ALogP 2.44, HBA 4, HBD 3, PSA 59.89, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: VORXYMOQTYOBOX-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.43, ALogP 2.82, HBA 5, HBD 3, PSA 107.86, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: ZLEXMGDSSQQDGN-REZTVBANSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.28, ALogP 1.91, HBA 6, HBD 1, PSA 78.38, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1
InChIKey: XBMCOYHOYXSRDF-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.69, ALogP 2.2, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): COc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: YHONUWNAKKJDIE-IWIPYMOSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.46, ALogP 4.91, HBA 3, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): O=S(=O)(N/N=C/c1cc(Cl)ccc1O)c1cc(Cl)c(Cl)cc1Cl
InChIKey: CVECOZAJZRETHT-NGYBGAFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.1, ALogP 4.32, HBA 4, HBD 2, PSA 78.76, QED 0.44
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: YTMMUBJPDWUYOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.37, ALogP 3.97, HBA 6, HBD 3, PSA 74.61, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: HSROVYYCGBKLEL-MHWRWJLKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 299.29, ALogP 2.37, HBA 5, HBD 1, PSA 93.83, QED 0.52