lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: ALCSZUCTAIXDEP-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.46, ALogP 3.25, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: DXQKMYKLTXOZRT-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 370.23, ALogP 2.74, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: CJIPQHVFRDXPJZ-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 417.23, ALogP 2.58, HBA 3, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: ZMDKHQWLSPTWTD-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.33, ALogP 4.02, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WXDHZIGHLOGJRK-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.36, ALogP 1.99, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QDFITLNSSXUDGW-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 333.37, ALogP 2.18, HBA 4, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LQPSERXJEQNKFO-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KCFQSKKKOAPUSR-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.44, ALogP 3.32, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BTFPBKCBDXRECY-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.44, ALogP 3.16, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NOPWNPLEMMFOAT-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.55, ALogP 4.88, HBA 3, HBD 3, PSA 101.29, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JRBZWDBVXZBLDZ-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HOUIRAFTHIMUSN-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CRQQPSLXCGIHPH-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.43, ALogP 3.77, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: LRMYTINNXLFYRJ-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 367.43, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: KIFIQTLIAHXLTD-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: JLVXVGKKCQUJOC-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.44, ALogP 3.55, HBA 3, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: SPEYBQKWONGMOH-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.39, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: NRHYNEFJUMPQKN-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.4, ALogP 2.47, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: APFIGEZLZRKKKP-VGOFMYFVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 567.61, ALogP 4.54, HBA 6, HBD 4, PSA 108.72, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCC2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: PYXSQEBHAOBWDL-VGOFMYFVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 566.62, ALogP 6.03, HBA 5, HBD 4, PSA 105.48, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCCCC2)C(=O)Nc2ccc(-c3ccc(C4CC4)cc3)cc2)cc1
InChIKey: XWIGQKXPVMJLRO-AUEPDCJTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 613.81, ALogP 7.22, HBA 5, HBD 4, PSA 99.49, QED 0.1
Compound (SMILES): CC1(C)C(=O)Nc2ccccc21
InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 279000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 161.2, ALogP 1.92, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Nc1nccc2cc(CNCCc3ccccc3)ccc12
InChIKey: ACQAMOITEMIUTC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK-2 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 277.37, ALogP 3.15, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: YHTZIHUTLKKYNH-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 243.31, ALogP 1.95, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCCc1c[nH]cn1
InChIKey: PLYSQHFCSVNUMZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.87, ALogP 3.84, HBA 3, HBD 3, PSA 64.56, QED 0.41
Compound (SMILES): c1ccc(COC[C@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-HIFRSBDPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CN1CCC(/C(=N/O)c2cc3ccccc3[nH]2)CC1
InChIKey: MQAUVLYNYCPXHD-ICFOKQHNSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human recombinant histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 257.34, ALogP 2.69, HBA 3, HBD 2, PSA 51.62, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(/C(=N\O)C3CCN(C)CC3)cc2c1
InChIKey: VOIJIMTXMUBFDD-VLGSPTGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human recombinant histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 271.36, ALogP 3, HBA 3, HBD 2, PSA 51.62, QED 0.5
Compound (SMILES): CN1CCN(/C(=N\O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: YSEFYTJOKARSSH-VKAVYKQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human recombinant histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 292.77, ALogP 2.2, HBA 3, HBD 2, PSA 54.86, QED 0.37
Compound (SMILES): CN1CCC(/C(=N/O)c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: ZKDRIYJOVIMHFC-AQTBWJFISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human recombinant histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 292.77, ALogP 2.74, HBA 4, HBD 2, PSA 64.51, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@H](O)CO)cc1
InChIKey: FAJZOFHZLDUFEM-VIFPVBQESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.35, ALogP -1.46, HBA 7, HBD 4, PSA 136.4, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H](CO)C(=O)NO)cc1
InChIKey: VDUBALDTEGAJSW-JOYOIKCWSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.38, ALogP -2.09, HBA 8, HBD 5, PSA 156.63, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)NO)cc1
InChIKey: PCRITYAGTCCZEK-SECBINFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 290.3, ALogP -1.16, HBA 6, HBD 4, PSA 124.96, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: YNIHTMMJQXUNPE-GMSGAONNSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.32, ALogP -0.77, HBA 6, HBD 4, PSA 124.96, QED 0.4
Compound (SMILES): O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: KHCZZISCPQRODX-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.29, ALogP -0.69, HBA 5, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): O=C(CN(C[C@H](O)CO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: OEHVKBKRRIUTOR-HNNXBMFYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 by fluorimetric assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.42, ALogP 0.2, HBA 6, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): CCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZBUKLPRLOKVWJG-JBDRJPRFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Competitive inhibition of rat intestinal maltase by Lineweaver-Burk plot analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZHCDSIQDIBIMCV-BJDJZHNGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal acid alpha-glucosidase incubated for 30 mins by fluorescence based spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 231.34, ALogP 0.4, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccncc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YMLRDCWFYCGDMG-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HLWCJDUVRWNSEA-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BGWMCYCHLWPGRV-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 451.91, ALogP 3.09, HBA 5, HBD 1, PSA 92.5, QED 0.6
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YYSOPQXCDUWSPV-LJQANCHMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 511.55, ALogP 4.24, HBA 5, HBD 1, PSA 92.5, QED 0.42
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-RHSMWYFYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-WMLDXEAASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: MKBQEFGSEWRCKX-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 3.55, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: WEVBYBXURYFREE-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 421.47, ALogP 3.31, HBA 4, HBD 1, PSA 75.43, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: UILSBGCHDOPRQV-QOBPCVTDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 449.53, ALogP 3.94, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: XJXZIBHKBKXCGX-GOSISDBHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.5, ALogP 3.7, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: BLYMEBNUHVMONG-LJQANCHMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 449.53, ALogP 4.09, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: GBNBXJFLMKNJTC-LJQANCHMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 465.53, ALogP 3.32, HBA 5, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4ccccc4c2)CCC3=O)CC1
InChIKey: YLSBAGZHIBFNRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in cells
Measurement: IC50 = 5187 nM (pChEMBL 5.289999961853027)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN1CCN(c2cccc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZMHJAWORUSIEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in cells
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MLWMWKMYRSHCPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in cells
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JYJNPJVGVPZHKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CCC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PXEURUZEVKVPGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.6, ALogP 4.15, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)C(C)CC2=O
InChIKey: NFWRARMIHODAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.6, ALogP 4.07, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 42 aggregation in human SH-SY5Y cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: AWVFHDAVDXQSNU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 596.13, ALogP 3.96, HBA 10, HBD 2, PSA 104.32, QED 0.38
Compound (SMILES): Cc1ccc(-c2cn(C3CCCCC3=O)nn2)cc1
InChIKey: GYLRZQXVSISSMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human activated Lck
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 2.94, HBA 4, HBD 0, PSA 47.78, QED 0.83
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIKey: IDVWFRRQOFXIBN-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 502.46, ALogP 7.72, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: XZCPNRFCLBNHOY-BAOGCXAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: DOUUUDLTKJRZKD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.54, ALogP 3.75, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: AKLPJZCEMGVEQJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.45, ALogP 2.77, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIKey: CCAKTJSSELVUBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 452.35, ALogP 3.53, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): Cc1ccc2nc(CCc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1
InChIKey: PXIUKGSKVQLIBW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.69, HBA 5, HBD 0, PSA 48.01, QED 0.45
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
InChIKey: VVYNKZKNFFKZDW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIKey: DLFDULGVWFEIQL-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 523.53, ALogP 4.57, HBA 5, HBD 2, PSA 105.75, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCO)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: YLQIKHMQVAPNBW-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.55, ALogP 5.32, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GGXWRFSOCBTDDI-YGPDHOBYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.58, ALogP 5.21, HBA 3, HBD 2, PSA 83.63, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CNS(C)(=O)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: KVTMYUXPWDQIDC-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.63, ALogP 4.49, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: VFGFRIGGCSGPDL-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 504.55, ALogP 5.04, HBA 4, HBD 2, PSA 92.86, QED 0.55
Compound (SMILES): CC(=O)NC[C@]1(c2ccccc2)CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: BETHBGQFJVIKOK-URORMMCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.58, ALogP 5.08, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: ARBJQRGIOIYLRN-PUUVEUEGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 520.57, ALogP 5.35, HBA 3, HBD 2, PSA 83.63, QED 0.46
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: ZEHMTRACVGXAFW-YGPDHOBYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.57, ALogP 5.35, HBA 3, HBD 2, PSA 83.63, QED 0.46
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: XKUMUYGOIJXCQV-XZZVZQAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: YBEVGNPGCWXRME-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: FBUPZUHESVQHAC-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.54, ALogP 4.43, HBA 5, HBD 2, PSA 105.75, QED 0.58
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
InChIKey: RJQCXBMQQJZVIC-TZYHBYERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipocytes assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.57, ALogP 4.49, HBA 6, HBD 2, PSA 105.75, QED 0.57
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: SMJAMOAYGIVKRI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of recombinant human His-tagged EPHA3 cytoplasmic domain (569 to 976 residues) expressed in baculovirus expression system
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): O=C1Nc2ccc(OCc3ccccc3)cc2C1=O
InChIKey: XLEOHANMYAZMTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 253.26, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1Nc2cc(OCc3ccccc3)ccc2C1=O
InChIKey: SJUHDYWILSOYEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 253.26, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1Nc2ccc(CCc3ccccc3)cc2C1=O
InChIKey: FCTQZOHOVPUDAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 251.28, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1Nc2cc(CCc3ccccc3)ccc2C1=O
InChIKey: OPKIDFCIZKLJMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 251.28, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: QRQYMVJZIYRTEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 239.23, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1Nc2cc(Oc3ccccc3)ccc2C1=O
InChIKey: KJRFDFQYKHLWCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 239.23, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2C1=O
InChIKey: SCYQIRIBDBKXGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2C1=O
InChIKey: WBDQMTSHOJHWHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C1Nc2ccc(CCCCc3ccccc3)cc2C1=O
InChIKey: YDFHXRXYAUFCCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 279.34, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Oc3ccc(Cl)cc3)cc2C1=O
InChIKey: LLOLEBNEICIPHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 273.68, ALogP 3.27, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Nc1cccc(/C=C/c2ccccc2)c1
InChIKey: STNDIHAVRCIBCC-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 195.26, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: FOPKIAOCZASBMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.NCCC(=O)Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: GIKJUHPCTLLYFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.46, ALogP 2.84, HBA 5, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): Cl.O=C(Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: OGBKOVKIKJBWGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): Cl.O=S(=O)(c1cccc(Cl)c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: ZZMKDSUXUVQHOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 390.9, ALogP 3.21, HBA 5, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)cc1.Cl
InChIKey: NFXNBSVLZRHYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki = 2726 nM (pChEMBL 5.559999942779541)
Descriptors: MW 398.53, ALogP 3.68, HBA 5, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): Cl.O=S(=O)(c1ccc2ccccc2c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: CBOBTUDJCUNBQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-ZFWWWQNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-UKRRQHHQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-HIFRSBDPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-DZGCQCFKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-LRDDRELGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-MLGOLLRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-WBMJQRKESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): NCC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-WBMJQRKESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): NCC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-BLLLJJGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IRXDYDNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-SJORKVTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IAGOWNOFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-DLBZAZTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: KIVVMPNSBMASKO-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.64, ALogP 5.9, HBA 0, HBD 0, PSA 7.76, QED 0.38
Compound (SMILES): CC(C)(C)c1cc[n+](/C=C2\C=CC3=CC/C(=C\[n+]4ccc(C(C)(C)C)cc4)C=C3C2)cc1.[Br-].[Br-]
InChIKey: DCEAWDIOMSUCFR-BAXPPBTCSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.63, ALogP 6.46, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): Cc1cc(CN2CCc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: KRPUFNAIBFHUHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Induction of PPARdelta-mediated PDK4 mRNA upregulation in human myoblast after 24 hrs
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.39, ALogP 5.5, HBA 4, HBD 2, PSA 78.87, QED 0.45