lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1ncc(Nc2ccccc2)cn1
InChIKey: ZJKZZFVTJGIADM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.44, HBA 6, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5ccccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: OZLFFPLKFGJQDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.56, ALogP 3.88, HBA 7, HBD 2, PSA 82.73, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cccnc4)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: NWKLIKWHLFEAFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 497.53, ALogP 3.63, HBA 6, HBD 2, PSA 78.32, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4ccc(N)nc4)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: SWWHQLAUNHTMIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 512.54, ALogP 3.21, HBA 7, HBD 3, PSA 104.34, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: SQJDLYFEJSIHPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: NYKXOFIGGDPRIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 561.61, ALogP 4.42, HBA 6, HBD 2, PSA 73.11, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: FRSWPGKMMGVEGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.45, ALogP 4.7, HBA 5, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIKey: BBBMEBSYGLNEGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of sodium current at holding potential of -125 mV measured for 3 to 5 mins by whole cell voltage clamp method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.46, ALogP 4.41, HBA 8, HBD 2, PSA 133.65, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIKey: GGHBVUAXMMWOPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 484.95, ALogP 4.3, HBA 9, HBD 2, PSA 143.88, QED 0.41
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: ZYSCOUXLBXGGIM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 500.36, ALogP 5.15, HBA 7, HBD 3, PSA 122.99, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: XPZRWGQUAVWXIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 457.92, ALogP 4.65, HBA 7, HBD 2, PSA 120.76, QED 0.43
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: FUEMKENJKYZACX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.03, ALogP 5.41, HBA 8, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIKey: XURGDBWYPRLMBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N
InChIKey: DQMMXAIHRCDFHS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 473.93, ALogP 3.63, HBA 9, HBD 3, PSA 159.67, QED 0.38
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(Cl)cc4)cc3o2)CC1
InChIKey: CPDNPVKDQXLYHO-JXFKEZNVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.44, ALogP 5.69, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: XGTHAEXXXYCROO-BBRMVZONSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2ccccc2c1
InChIKey: PMNCGPKTYMEYRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using gastrin as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 400.33, ALogP 5.54, HBA 2, HBD 1, PSA 41.62, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: UGQFOLZMNOEWLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using gastrin as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.48, ALogP 6.2, HBA 3, HBD 0, PSA 24.83, QED 0.42
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: MDZUGYWTXFSAGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using gastrin as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 362.48, ALogP 6.5, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1Cl
InChIKey: PWQAYVPGWSRNKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using gastrin as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 417.34, ALogP 7.5, HBA 2, HBD 0, PSA 15.6, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIKey: AXCWTPZBNBDGJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using gastrin as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.47, ALogP 4.24, HBA 3, HBD 1, PSA 50.85, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: OYZFXMLOPVDLIH-XEQYVGRISA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Competitive inhibition of Mycobacterium tuberculosis CysK1
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.52, ALogP -1.39, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): O=C(NCC(=O)c1ccccc1)Nc1ccc2nnsc2c1
InChIKey: PKHSKYFMULMNOC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using histone H3 (1 to 25) as substrate after 0.25 hrs by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.35, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: MYTRGTBDVGKKRO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 319.39, ALogP 1.83, HBA 5, HBD 2, PSA 87.22, QED 0.9
Compound (SMILES): C[n+]1c(C#Cc2ccccc2)cccc1C#Cc1ccccc1
InChIKey: GMLJYLXXJXHXOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 294.38, ALogP 3.31, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): C[n+]1c(C#CC2CCCCC2)cccc1C#CC1CCCCC1
InChIKey: UZAQXCMNQMXFBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 306.47, ALogP 4.37, HBA 0, HBD 0, PSA 3.88, QED 0.49
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1
InChIKey: RTXUCZCQTDIGRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 446.57, ALogP 6.64, HBA 0, HBD 0, PSA 3.88, QED 0.21
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: YOMNBFDPZACIQP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538, ALogP 5.02, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: REYUORGZKYONMN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: ZWQHQPKNAATKSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 483.91, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIKey: FJGPSDKLLKURQL-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.54, ALogP 4.74, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CCc1cc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)ccc1C
InChIKey: ISYSJVUFTUUSTF-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 405.56, ALogP 4.99, HBA 3, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIKey: RXRRTVLGWNBXDX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 373.5, ALogP 4.83, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIKey: PGXYIBJJCLWJST-MUUNZHRXSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Binding affinity to Eg5 A133D mutant (unknown origin) by ITC study
Measurement: Kd = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 517.07, ALogP 6.53, HBA 4, HBD 1, PSA 76.54, QED 0.27
Compound (SMILES): COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: IRHHFVBHMPOEPM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 331.46, ALogP 4.77, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(F)cc4[nH]ccc34)n2)CC1
InChIKey: IGGYZSWYQFTWLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.48, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): O=C(NCCC1=CCCCC1)Nc1ccc2nnsc2c1
InChIKey: GGXCUZHEJUJACD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of recombinant human PRMT3 (211 to 531) using histone-4 (1 to 24) as substrate by S-adenosylhomocysteine hydrolase-coupled assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.4, ALogP 3.7, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1
InChIKey: MCDNCMGVHBZICR-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 485.43, ALogP 3.3, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): Oc1ccc(CNc2ccc(C(F)(F)F)cc2)c2cccnc12
InChIKey: UTAYSFPJDNOGFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 318.3, ALogP 4.57, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-OUKQBFOZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: QCDLGAPJZJODRJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.92, ALogP 5.52, HBA 7, HBD 3, PSA 122.99, QED 0.28
Compound (SMILES): Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: WQSUNLAAABNZKE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.49, ALogP 4.72, HBA 8, HBD 2, PSA 133.65, QED 0.39
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: QESPTBXFDDSHIF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.99, ALogP 4.41, HBA 9, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: LRAAZMNBUIISTO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 534.9, ALogP 4.91, HBA 8, HBD 3, PSA 135.88, QED 0.3
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM-mediated autophosphorylation at serine 1981 in human HT29 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: FMYZLWZNPIWZKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.53, ALogP 3.03, HBA 6, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): CC(C)(c1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1)S(C)(=O)=O
InChIKey: TYPBASYBSGLAOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.5, ALogP 2.74, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: UUEAFRKZMCDHFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.49, ALogP 2.5, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCOCC1
InChIKey: FMFDMLOLARMKOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.54, ALogP 2.51, HBA 7, HBD 1, PSA 97.41, QED 0.66
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1
InChIKey: OEVJSSULLRZFHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.56, ALogP 2.08, HBA 7, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]cnc34)n2)CC1
InChIKey: HPWJEDKQKWRJRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.48, ALogP 1.89, HBA 7, HBD 1, PSA 101.07, QED 0.71
Compound (SMILES): CNC(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1
InChIKey: KSYBZGYFUCTFLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 455.54, ALogP 1.85, HBA 7, HBD 2, PSA 117.28, QED 0.6
Compound (SMILES): CN(C)CC[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: VZOXJFOAJQVTTK-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.99, ALogP 2.72, HBA 6, HBD 3, PSA 103.17, QED 0.51
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: KSXFPISTQAHGIE-NRFANRHFSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.03, ALogP 3.25, HBA 6, HBD 3, PSA 103.17, QED 0.48
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: GWYVKALUKYVOPI-QFIPXVFZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.46
Compound (SMILES): NC(=O)C(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: CAIYLCVURWLDCG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 427.9, ALogP 1.25, HBA 6, HBD 4, PSA 143.02, QED 0.48
Compound (SMILES): CN(C)C(=O)CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: LQQPFOMYANFEHH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.98, ALogP 2.24, HBA 6, HBD 3, PSA 120.24, QED 0.51
Compound (SMILES): CC(=O)NCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: TWNSSIKWSGKQOP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.95, ALogP 1.9, HBA 6, HBD 4, PSA 129.03, QED 0.45
Compound (SMILES): NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IWLDWBJBHVPZRX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.98, ALogP 1.05, HBA 7, HBD 4, PSA 160.09, QED 0.41
Compound (SMILES): NC1(C(=O)NC(CCS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YZSVVNBHGXXQBM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.01, ALogP 1.45, HBA 7, HBD 4, PSA 160.09, QED 0.39
Compound (SMILES): CS(=O)(=O)NCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: NZHFMDCYXYDUQJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.01, ALogP 1.32, HBA 7, HBD 4, PSA 146.1, QED 0.39
Compound (SMILES): CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: GHETXRUUPUTFCN-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.03, ALogP 1.71, HBA 7, HBD 4, PSA 146.1, QED 0.36
Compound (SMILES): NC1(C(=O)NC(CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZVHIYNJZANDKEG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.9, ALogP 1.76, HBA 6, HBD 4, PSA 120.16, QED 0.5
Compound (SMILES): NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: JDUBGYFRJFOXQC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.92, ALogP 2.15, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): NC1(C(=O)NC(CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LDSYQXFMCPTTQM-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.95, ALogP 2.54, HBA 6, HBD 4, PSA 120.16, QED 0.45
Compound (SMILES): COCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: IDQNLUQAYNKBEW-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.95, ALogP 2.8, HBA 6, HBD 3, PSA 109.16, QED 0.52
Compound (SMILES): NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
InChIKey: JDUBGYFRJFOXQC-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.92, ALogP 2.1, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-CYBMUJFWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-ZDUSSCGKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): CCOC(=O)C1CCCN(Cc2ccc(O)c3ncccc23)C1
InChIKey: RMAPNTUODKDTAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 314.38, ALogP 2.72, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): CCn1c(C)c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: FZCVTMMRUZXMLA-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 999.68, ALogP 9.05, HBA 13, HBD 3, PSA 179.23, QED 0.04
Compound (SMILES): Cc1c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: GISBATIMZJHKJK-RRHRGVEJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL1 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1013.71
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-]
InChIKey: WACJFKOYGMVMHE-UFGQHTETSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 316.27, ALogP -1.75, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNNc1ccccc1
InChIKey: FWZSENUFOYMLNV-FPMFFAJLSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human neuraminidase 2 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.35, ALogP 1.15, HBA 6, HBD 4, PSA 148.45, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: XUHZZDAPCLYTNF-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.37, ALogP 0.94, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: SIEMFXMJGAMFQR-INIZCTEOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 (unknown origin)
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.45, ALogP 1.96, HBA 5, HBD 2, PSA 114.77, QED 0.84
Compound (SMILES): N#CC1CN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: MIHIZGXUSZQEJD-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 364.41, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.83
Compound (SMILES): N#C[C@@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-MEDUHNTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-BDJLRTHQSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD3 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): CC(C)[C@H](C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12
InChIKey: NFTVSOUVOHMGDQ-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 272.35, ALogP 2.61, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C1CC1
InChIKey: MGBQLTSHRNLWDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 270.34, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12
InChIKey: HJUGTIXMQHUMKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 244.3, ALogP 1.97, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CC[C@H](C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12
InChIKey: VAZJXEJUMZTDQP-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 258.32, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C
InChIKey: YCFLEMHGWPQDSP-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 286.38, ALogP 3, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N
InChIKey: KWQZARKJYBFQDG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.36, ALogP 2.5, HBA 4, HBD 2, PSA 94.46, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C1CCCCC1
InChIKey: RAMKRKRPBSBNMP-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 312.42, ALogP 3.53, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N(C)C
InChIKey: UCYRVSPHWUSSEB-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 301.35, ALogP 1.04, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCCC1
InChIKey: STEKXUJMQOKLQV-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.42, ALogP 1.97, HBA 4, HBD 2, PSA 90.98, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCC1
InChIKey: RSRZWOGIABCIFQ-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 327.39, ALogP 1.58, HBA 4, HBD 2, PSA 90.98, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC1
InChIKey: QDCKKDJBUXQBNC-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 313.36, ALogP 1.19, HBA 4, HBD 2, PSA 90.98, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)C1
InChIKey: CAQNSLRCRMSKBV-NFJWQWPMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 352.4, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC1CCN(C(=O)[C@@H](C)NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C1
InChIKey: GYUYXDVWIXPSBG-RRKGBCIJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 341.42, ALogP 1.82, HBA 4, HBD 2, PSA 90.98, QED 0.89
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(Oc4ccccc4)c(F)c3F)c3c(N)nccn32)C1
InChIKey: FWPDHEGEIREWNE-VIUNLEPASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 = 137.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 422.44, ALogP 4.68, HBA 6, HBD 2, PSA 85.67, QED 0.5
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12
InChIKey: PILAMBNAJPBLFA-RWXRFDSASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 4.41, HBA 7, HBD 2, PSA 94.9, QED 0.5
Compound (SMILES): COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1C(=O)c1ccccc1
InChIKey: RJJHSJYURZSXQW-CKQQTVSASA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 428.49, ALogP 3.85, HBA 7, HBD 2, PSA 102.74, QED 0.47
Compound (SMILES): CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: ZFMRDRXPXZUHDB-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.93, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.6