lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: ZDVURXSHLHGWLN-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 334.76, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(F)cc1)c1ccncc12
InChIKey: PCLRZKNIKYPDAG-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 318.31, ALogP 4.29, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): Cc1ccccc1-c1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: SKUPJKXYVJOPDL-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.34, ALogP 4.46, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1OC(F)(F)F)c1ccncc12
InChIKey: GYPBPSLGLFVSDE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.31, ALogP 5.05, HBA 4, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1F)c1ccncc12
InChIKey: NAJALUIUEHGCFO-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.31, ALogP 4.29, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ncncc12
InChIKey: ALAIPVZHEGKVLY-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.75, ALogP 4.2, HBA 4, HBD 1, PSA 75.97, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccc(O)c1)c1ncncc12
InChIKey: VVZPGWDSJQFRRX-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 317.3, ALogP 3.25, HBA 5, HBD 2, PSA 96.2, QED 0.55
Compound (SMILES): NC(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIKey: WRIRTVYNDFTPPB-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.33, ALogP 2.64, HBA 5, HBD 2, PSA 119.06, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1)c1nc(NC3CC3)ncc12
InChIKey: QMHQAKQXSBEHAC-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 356.39, ALogP 4.12, HBA 5, HBD 2, PSA 88, QED 0.53
Compound (SMILES): CCNc1ncc2c(n1)c(-c1ccc(Cl)cc1)nc1cc(C(=O)O)ccc12
InChIKey: SBPXCMXKIPTYLQ-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 378.82, ALogP 4.63, HBA 5, HBD 2, PSA 88, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccsc1)c1ccncc12
InChIKey: AFSNNEJIKHHNDD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 306.35, ALogP 4.21, HBA 4, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): Cc1cscc1-c1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: WUFWUWPVNPZILS-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 320.37, ALogP 4.52, HBA 4, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)s1)c1ccncc12
InChIKey: XOKDMAFZEUXYFE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 340.79, ALogP 4.86, HBA 4, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: GYHFZKPOSNXUSC-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.79, ALogP 4.89, HBA 4, HBD 0, PSA 52.08, QED 0.38
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: LOJQISPFNMBOGL-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.78, ALogP 4.2, HBA 3, HBD 1, PSA 68.87, QED 0.56
Compound (SMILES): CONC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: MINAHFRFXCSCNY-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.8, ALogP 4.39, HBA 4, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: RGYUSOFVBUIIIT-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 315.76, ALogP 4.98, HBA 3, HBD 0, PSA 49.57, QED 0.47
Compound (SMILES): Clc1ccc(-c2nc3cc(-c4nnn[nH]4)ccc3c3cnccc23)cc1
InChIKey: ZBMKZEUYRJLXFA-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.79, ALogP 4.28, HBA 5, HBD 1, PSA 80.24, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c3ccncc3c2c1
InChIKey: XYVLVVCDORMLTL-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 334.76, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(O)c1cccc2c1nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: PIYRCLWKQVPONG-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 334.76, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CN(c1cccc(Cl)c1)c1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: AJHIBRVOSKJYNP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.8, ALogP 4.9, HBA 4, HBD 1, PSA 66.32, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Oc1cccc(Cl)c1)c1ccncc12
InChIKey: PMIJZUTXMUIHNA-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 350.76, ALogP 4.93, HBA 4, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): COc1c2occc2c(OC/C=C(\C)CCC=C(C)C)c2ccc(=O)oc12
InChIKey: OQHQALGVQDTJDN-XNTDXEJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate after 60 mins by fluorescence quenching assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 5.62, HBA 5, HBD 0, PSA 61.81, QED 0.4
Compound (SMILES): COc1c2ccoc2c(OC/C=C(\C)CCC=C(C)C)c2oc(=O)ccc12
InChIKey: CTPXXQMJFXTTQZ-XNTDXEJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate after 60 mins by fluorescence quenching assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.43, ALogP 5.62, HBA 5, HBD 0, PSA 61.81, QED 0.4
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2ccccc12
InChIKey: NOMAJLSWAKZQQU-PMERELPUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 506.65, ALogP 5.49, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3cccc(Cl)c3c2=O)c1
InChIKey: WHIWCHUIEMMUMQ-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccc(Cl)cc3c2=O)c1
InChIKey: XOCGQANBNFORCQ-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccc(F)cc3c2=O)c1
InChIKey: DWBZPBPIXVLIMT-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.61, ALogP 6.39, HBA 4, HBD 1, PSA 62.55, QED 0.34
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3cc(Cl)ccc3c2=O)c1
InChIKey: SGNRLILGTPMHPX-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3c(Cl)cccc3c2=O)c1
InChIKey: JRHYUDHUBOPSER-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3ccccc3c2=O)cc1
InChIKey: BAVSXHMXJOQHBA-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 492.62, ALogP 6.25, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cccc(Cl)c3c2=O)cc1
InChIKey: ZIKVIXWYHQYBEP-NDEPHWFRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3ccc(Cl)cc3c2=O)cc1
InChIKey: PLGOLQFYRFOILT-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cc(Cl)ccc3c2=O)cc1
InChIKey: RXSAXCMUQPTDPV-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3c(Cl)cccc3c2=O)cc1
InChIKey: WJLAQUPAQVIHHP-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cccc(F)c3c2=O)cc1
InChIKey: ZGESOBLLPIMSKB-NDEPHWFRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.61, ALogP 6.39, HBA 4, HBD 1, PSA 62.55, QED 0.34
Compound (SMILES): Cc1cccc2occ(-c3ccc(C(=O)N[C@H]4CCCc5cc(CN6CCCCC6)ccc54)cc3)c(=O)c12
InChIKey: VQEYUCNVVZABSK-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human B1 bradykinin receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.65, ALogP 6.56, HBA 4, HBD 1, PSA 62.55, QED 0.33
Compound (SMILES): CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZKZJIFSDWOCTFN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.55, ALogP 3.8, HBA 5, HBD 2, PSA 93.09, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1
InChIKey: XEBJWAMHNOGVTM-INIZCTEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: HNEVUPPOOWAXPS-HNNXBMFYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.55, ALogP 3.49, HBA 5, HBD 2, PSA 93.09, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2CC(F)(F)F)cc1
InChIKey: QSWGEOMEAZNPPB-AWEZNQCLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 460.52, ALogP 4.03, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)(C)C)cc1
InChIKey: RVYSGEXWPGHSKN-INIZCTEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.61, ALogP 4.22, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: OJRNTTNUFPSZAN-KRWDZBQOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.63, ALogP 4.83, HBA 5, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): O=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CCOC[C@@H]1c1ccccc1
InChIKey: RTUJSVVWMUMAOB-NLWGTHIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 415.33, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2[C@@H]2CNC[C@H]2C(=O)N2CCOC[C@@H]2c2ccccc2)cc1
InChIKey: BNJLRVQSIIJBQY-OYUWMTPXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.63, ALogP 3.66, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): O=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CCCCC1c1ccccc1
InChIKey: RZEULNVMLJPCDM-KTVLMBSMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 413.36, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CCC(c2ccccc2)CC1
InChIKey: LNBSMZJNSGKBLJ-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 413.36, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIKey: OEHSQMKCKVJVJJ-AWTIUKJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 489.46, ALogP 5.9, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): O=C([C@@H]1CNC[C@H]1c1ccccc1)N1CCC(c2ccccc2)CC1
InChIKey: GWNMKQNNLDJEDC-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.46, ALogP 3.4, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1ccccc12)N1CCC(c2ccccc2)CC1
InChIKey: FZLFVGHMYNWCLJ-ZCYQVOJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.53, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1ccccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIKey: MXPUWFOJTXJTTA-RNWXARPHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.63, ALogP 5.63, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1cc(Br)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIKey: GPDVLPBTNJAQJQ-IAYSKZJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.52, ALogP 6.39, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1cc(Br)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIKey: UGWJTMBLTCCLLX-IAYSKZJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 535.57, ALogP 6.6, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIKey: BVBQXGDSJPQNKF-PCUPTAKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 492.11, ALogP 5.88, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): Cc1ccc2c(n1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIKey: MIMTYWSHVJRVLA-NYWOQPEYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in cell-free system
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.69, ALogP 5.54, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIKey: LJTLZVJGIDARMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 347.38, ALogP 2.49, HBA 7, HBD 1, PSA 75.78, QED 0.6
Compound (SMILES): CC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIKey: RIECASUKCGDFAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase assay
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.42, ALogP 2.71, HBA 8, HBD 0, PSA 81.85, QED 0.39
Compound (SMILES): CCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIKey: QHHDIPOYTLBWEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.44, ALogP 3.1, HBA 8, HBD 0, PSA 81.85, QED 0.38
Compound (SMILES): CCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIKey: XKQPUORUHZJNMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase assay
Measurement: IC50 = 510.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.47, ALogP 3.49, HBA 8, HBD 0, PSA 81.85, QED 0.36
Compound (SMILES): CCCC(CCC)C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIKey: OBCVETCQKAEILS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase assay
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.58, ALogP 4.9, HBA 8, HBD 0, PSA 81.85, QED 0.27
Compound (SMILES): C=CC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
InChIKey: KEQAZFVBBYCPLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.43, ALogP 2.87, HBA 8, HBD 0, PSA 81.85, QED 0.3
Compound (SMILES): O=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccco1
InChIKey: XRIKRFPDDQJDEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase assay
Measurement: IC50 = 424.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.45, ALogP 3.59, HBA 9, HBD 0, PSA 94.99, QED 0.31
Compound (SMILES): O=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccncc1
InChIKey: YINIXQQYZNNYAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase assay
Measurement: IC50 = 421.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.47, ALogP 3.4, HBA 9, HBD 0, PSA 94.74, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HEXFHENKHGBLSE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.49, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): O=C(O)c1cccc(N2CCCC(CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1
InChIKey: TXLZXEQBTCTHSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 448.49, ALogP 4.96, HBA 4, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: GKPPMMTUGMWNMR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 469.99, ALogP 5.12, HBA 5, HBD 2, PSA 82.53, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCN(c2cccc(C(=O)O)c2)CC1
InChIKey: PTXNIWKLGORJLU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 469.99, ALogP 5.12, HBA 5, HBD 2, PSA 82.53, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCN(c2cccc(C(=O)O)c2)C1
InChIKey: XFLILJZIWPNEBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.97, ALogP 4.73, HBA 5, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCCN(c2cccc(C(=O)O)c2)C1
InChIKey: PFSNFAACGIIXDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 484.02, ALogP 5.51, HBA 5, HBD 2, PSA 82.53, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CN(c2cccc(C(=O)O)c2)CCO1
InChIKey: XNEFKBAVEVBCFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.97, ALogP 4.11, HBA 6, HBD 2, PSA 91.76, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CNC(=O)C1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: RZYSIDFKRGZZJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 469.99, ALogP 5, HBA 5, HBD 2, PSA 82.53, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CC(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: JIQSGYJZMOFABU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 469.99, ALogP 4.8, HBA 5, HBD 2, PSA 82.53, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Sc1cccc(Cl)c1)c1ccncc12
InChIKey: GOLCMMMGBUKKTR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.83, ALogP 5.29, HBA 4, HBD 1, PSA 63.08, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Cc1cccc(Cl)c1)c1ccncc12
InChIKey: RTRRWIJIXBUDIU-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.79, ALogP 4.73, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc3c2)CC1
InChIKey: RWQHHBVPPXSPNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 584.04, ALogP 6.95, HBA 6, HBD 2, PSA 79.38, QED 0.23
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
InChIKey: HIARAULRLOIBRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.59, ALogP 5.41, HBA 6, HBD 2, PSA 79.38, QED 0.34
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(CC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc3c2)CC1
InChIKey: LIJRBTIXYBYBBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 517.58, ALogP 5.55, HBA 6, HBD 2, PSA 79.38, QED 0.32
Compound (SMILES): CCNC(=O)Nc1ccc(Nc2ncnc3cc(OCC4CCN(C)CC4)ccc23)cc1
InChIKey: KNGFHQANEKOYRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 434.54, ALogP 4.24, HBA 6, HBD 3, PSA 91.41, QED 0.52
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)NC5CC5)cc4)ncnc3c2)CC1
InChIKey: VQOCZYLBCXJOCL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.56, ALogP 4.38, HBA 6, HBD 3, PSA 91.41, QED 0.5
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)NC5CCCCC5)cc4)ncnc3c2)CC1
InChIKey: PBUUQAXYIHZWHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.64, ALogP 5.55, HBA 6, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc3c2)CC1
InChIKey: SZEDSAUOSMHXRV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 585.03, ALogP 7.41, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
InChIKey: KCVMRCBFSCVBTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 500.58, ALogP 5.88, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc3c2)CC1
InChIKey: RKJQKGOUSNJFMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.57, ALogP 6.02, HBA 6, HBD 3, PSA 91.41, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Nc3ncnc4cc(OCC5CCN(C)CC5)ccc34)cc2)cc1Br
InChIKey: VXYDTDVKGBVVIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 575.51, ALogP 6.81, HBA 6, HBD 3, PSA 91.41, QED 0.22
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5ccc(Br)cc5F)cc4)ncnc3c2)CC1
InChIKey: NUVLAIWRNGFACE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.47, ALogP 6.64, HBA 6, HBD 3, PSA 91.41, QED 0.23
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)c(F)c4)ncnc3c2)CC1
InChIKey: JYIOHHMCRSLEOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.57, ALogP 6.02, HBA 6, HBD 3, PSA 91.41, QED 0.28
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)c(Cl)c4)ncnc3c2)CC1
InChIKey: MZQUVSKGNPYPLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 535.02, ALogP 6.53, HBA 6, HBD 3, PSA 91.41, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: DCMKNZRIUVAJCP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.6, ALogP 5.89, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)Nc4cccc(F)c4)c(F)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: GXGHCRWDNOOYEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST-tagged VEGFR2 intracellular domain using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 548.59, ALogP 6.02, HBA 7, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: WLTMYDRAYRGWMO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 486.58, ALogP 3.82, HBA 8, HBD 2, PSA 107.01, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12
InChIKey: VSOBEWDEAFPUPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 456.55, ALogP 3.81, HBA 7, HBD 2, PSA 97.78, QED 0.44
Compound (SMILES): CN(c1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: HEBHVXJRMDQONJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.66, ALogP 3.2, HBA 8, HBD 2, PSA 125.93, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: QORBSYUFEAFSTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 561.71, ALogP 3.88, HBA 8, HBD 3, PSA 134.72, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cn1
InChIKey: OOTYDAPLACFYPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 457.54, ALogP 3.21, HBA 8, HBD 2, PSA 110.67, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: WXTUWRZQCBDOEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 519.63, ALogP 3.18, HBA 8, HBD 3, PSA 134.72, QED 0.33
Compound (SMILES): CN(c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1)S(C)(=O)=O
InChIKey: PQISYCKBAAVHIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 533.66, ALogP 3.2, HBA 8, HBD 2, PSA 125.93, QED 0.36
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)n4n3)cc2)CC1
InChIKey: ZHAUVQVDFHILNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 456.55, ALogP 3.3, HBA 7, HBD 3, PSA 108.78, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1
InChIKey: QXJBBWIDIJSXNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: NUBQSBJQEOZDKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CN(c1ncccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: JKNCXKNOUNKWSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 534.65, ALogP 2.6, HBA 9, HBD 2, PSA 138.82, QED 0.35
Compound (SMILES): COc1cccnc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12
InChIKey: SYEQKNIMSSBEHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.54, ALogP 3.21, HBA 8, HBD 2, PSA 110.67, QED 0.44
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ncccn5)n4n3)cc2)CC1
InChIKey: HENGJELRUQAYJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.5, ALogP 2.59, HBA 8, HBD 2, PSA 114.33, QED 0.49
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnccn5)n4n3)cc2)CC1
InChIKey: CRNDZINQKKIWHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.5, ALogP 2.59, HBA 8, HBD 2, PSA 114.33, QED 0.49
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6c5OC(F)(F)O6)n4n3)cc2)CC1
InChIKey: DZPFKGQUWAWYKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.51, ALogP 4.13, HBA 8, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): CN(C)Cc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1
InChIKey: UVQDFNNRWWYMIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 483.62, ALogP 3.87, HBA 7, HBD 2, PSA 91.79, QED 0.4
Compound (SMILES): CS(=O)(=O)N1Cc2cccc(-c3ccc4cnc(Nc5ccc(C6CCN(CC(N)=O)CC6)cc5)nn34)c2C1
InChIKey: OBKWVNQNMBDGSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.67, ALogP 3.08, HBA 8, HBD 2, PSA 125.93, QED 0.37
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6cccnc56)n4n3)cc2)CC1
InChIKey: SMOLATMZTWOLFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.57, ALogP 4.35, HBA 7, HBD 2, PSA 101.44, QED 0.38
Compound (SMILES): Cc1cc(-c2ccccc2N(C)S(C)(=O)=O)n2nc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)ncc12
InChIKey: IZXVMYGSHYBFKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 547.69, ALogP 3.51, HBA 8, HBD 2, PSA 125.93, QED 0.35