lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Br)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: ANPOOXGLUJDCFJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human N-terminal GST-fused glucokinase expressed in Escherichia coli using glucose-6-phosphatedehydrogenase as substrate by spectrophotometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.39, ALogP 3.54, HBA 8, HBD 1, PSA 99.63, QED 0.34
Compound (SMILES): C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1
InChIKey: XACXTPQNHGFQOD-VIFPVBQESA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Affinity Phenotypic Cellular interaction (Anti-proliferation assay (A375SM cells)) EUB0000700a MAPK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.73, HBA 5, HBD 4, PSA 115.82, QED 0.59
Compound (SMILES): C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MZXJUBCQPAWCDI-JTQLQIEISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at gal4-fused rat mineralocorticoid receptor LBD in expressed in human U2OS cells by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.33, ALogP 2.58, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: VEXIKOBXIPCAHQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Fc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: XDJQLZOPVNEPPF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): O=C(Cn1cccc(O)c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: PEFBFISDEVURKN-NRFANRHFSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Competitive inhibition of human recombinant IRAP expressed in baculovirus infected sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 445.48, ALogP 2.51, HBA 6, HBD 3, PSA 113.42, QED 0.36
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(CO)c2)c(C#N)c1-c1ccco1
InChIKey: AWILPOCGXGKWER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 362.41, ALogP 3.45, HBA 7, HBD 2, PSA 119.86, QED 0.67
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: STQPVYHCDNSBIJ-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT4 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 21.57 nM (pChEMBL 7.670000076293945)
Descriptors: MW 474.45, ALogP 0.98, HBA 7, HBD 6, PSA 204.15, QED 0.22
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: RLBYKRSCHUVFAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged KDR (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 25640 nM (pChEMBL 4.590000152587891)
Descriptors: MW 524.09, ALogP 7.68, HBA 6, HBD 0, PSA 55.52, QED 0.27
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
InChIKey: PYEVWZHTBYTQQI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIKey: ZOVKZXYGCYCJCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 461.55, ALogP 2.67, HBA 6, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIKey: VCBIBVVLZLAVMF-NRFANRHFSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to wild-type human partial length TEC (L341 to D620 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3
InChIKey: XIUGOOSNVROHDP-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 379.46, ALogP 4.07, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIKey: CWRARANSONEPBZ-CHWSQXEVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 9781.38 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.29, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1ccc2c(CCNc3nc(NCc4ccc(=O)[nH]c4)c4nc[nH]c4n3)c[nH]c2c1
InChIKey: FYNQORHKRPUAMT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.47, ALogP 2.8, HBA 7, HBD 5, PSA 136.4, QED 0.26
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: LIWMGZMUBKUREU-NIULTJEISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXRbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.59, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: HRRBQSDXCUZKKT-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.39, ALogP 2.21, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)ccc1Cl
InChIKey: QNMCEOIKEURBDB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YTBODSVQSOILIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to VPS34 in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.64, ALogP 3.02, HBA 8, HBD 2, PSA 110.22, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)c(F)c1
InChIKey: KJGVOZUUQNUFEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-DBD fused RORalpha LBD (unknown origin) expressed in HEK293T cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.79, ALogP 5.77, HBA 4, HBD 1, PSA 72.19, QED 0.31
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using fluorogenic HDAC substrate class 2A by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1
InChIKey: XACXTPQNHGFQOD-VIFPVBQESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Affinity Phenotypic Cellular interaction (Anti-proliferation assay (A375SM cells)) EUB0000700a MAPK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.73, HBA 5, HBD 4, PSA 115.82, QED 0.59
Compound (SMILES): C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MZXJUBCQPAWCDI-JTQLQIEISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as blocking of nuclear translocation of mineralocorticoid receptor in presence of aldosterone by receptor translocation assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 342.33, ALogP 2.58, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: VEXIKOBXIPCAHQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 3122 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Fc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: XDJQLZOPVNEPPF-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: STQPVYHCDNSBIJ-AWEZNQCLSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 474.45, ALogP 0.98, HBA 7, HBD 6, PSA 204.15, QED 0.22
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: RLBYKRSCHUVFAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRalpha (550 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.09, ALogP 7.68, HBA 6, HBD 0, PSA 55.52, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIKey: ZOVKZXYGCYCJCC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 461.55, ALogP 2.67, HBA 6, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIKey: VCBIBVVLZLAVMF-NRFANRHFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to wild-type human partial length ITK (R335 to L620 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3
InChIKey: XIUGOOSNVROHDP-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 379.46, ALogP 4.07, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIKey: CWRARANSONEPBZ-CHWSQXEVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.29, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I] DOI from 5HT2A receptor (unknown origin)
Measurement: Ki = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: HRRBQSDXCUZKKT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 263.39, ALogP 2.21, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)ccc1Cl
InChIKey: QNMCEOIKEURBDB-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YTBODSVQSOILIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 505.64, ALogP 3.02, HBA 8, HBD 2, PSA 110.22, QED 0.54
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K (unknown origin)
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 using fluorogenic HDAC substrate class 2A by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1
InChIKey: XACXTPQNHGFQOD-VIFPVBQESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Affinity On-target Cellular interaction (Cellular assay (inhibition of RSK phosphorylation, A375SM cells)) EUB0000700a MAPK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.73, HBA 5, HBD 4, PSA 115.82, QED 0.59
Compound (SMILES): C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MZXJUBCQPAWCDI-JTQLQIEISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as induction of nuclear translocation of mineralocorticoid receptor in absence of aldosterone by receptor translocation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.33, ALogP 2.58, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Fc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: XDJQLZOPVNEPPF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: STQPVYHCDNSBIJ-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon plot analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 474.45, ALogP 0.98, HBA 7, HBD 6, PSA 204.15, QED 0.22
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: RLBYKRSCHUVFAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta (557 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.09, ALogP 7.68, HBA 6, HBD 0, PSA 55.52, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIKey: ZOVKZXYGCYCJCC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 461.55, ALogP 2.67, HBA 6, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIKey: VCBIBVVLZLAVMF-NRFANRHFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIKey: CWRARANSONEPBZ-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.29, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavable 6His tagged full length cyclinH (1 to 323 residues) (unknown origin) expressed in baculovirus infected Sf9 cells by Surface plasmon resonance assay
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I] DOI from 5HT2C receptor (unknown origin)
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YTBODSVQSOILIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to PI3Kbeta in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.64, ALogP 3.02, HBA 8, HBD 2, PSA 110.22, QED 0.54
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK (unknown origin)
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate-3 by fluorescence assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1
InChIKey: XACXTPQNHGFQOD-VIFPVBQESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Affinity Biochemical interaction (Enzymatic assay) EUB0000700a MAPK1
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 312.33, ALogP 1.73, HBA 5, HBD 4, PSA 115.82, QED 0.59
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to recombinant BRDT BD1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 3592 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: STQPVYHCDNSBIJ-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.45, ALogP 0.98, HBA 7, HBD 6, PSA 204.15, QED 0.22
Compound (SMILES): O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIKey: VCBIBVVLZLAVMF-NRFANRHFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 481.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIKey: CWRARANSONEPBZ-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.29, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YTBODSVQSOILIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to PI3Kgamma in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.64, ALogP 3.02, HBA 8, HBD 2, PSA 110.22, QED 0.54
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 using fluorogenic HDAC substrate class 2A by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1
InChIKey: XACXTPQNHGFQOD-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000700a HTR2B
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.33, ALogP 1.73, HBA 5, HBD 4, PSA 115.82, QED 0.59
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to recombinant BRDT BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 3176 nM (pChEMBL 5.5)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) by fluorescence assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to recombinant CBP (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged full length wildtype CDK7 (unknown origin) extracted from baculovirus infected Sf21 cells
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of Alexa Fluor 647-labeled ATP competitive kinase tracer binding to GST-tagged DRAK1 (unknown origin) by FRET based cell free ATP-competitive tracer displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52