lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC1(F)CCNC[C@H]1CNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: WHVKZJNMFJXSSJ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.5, ALogP 3.19, HBA 7, HBD 2, PSA 75.2, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: XFSGWODALIPICT-IBGZPJMESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.6, ALogP 1.17, HBA 9, HBD 2, PSA 112.58, QED 0.53
Compound (SMILES): c1ccc(-n2c(O[C@H]3CN4CCC3CC4)nc3ccccc32)cc1
InChIKey: XUENORREMLOMPD-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.41, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): c1cncc(CCNCc2cccc(-c3cccc(CN4CCc5ncsc5C4)c3)c2)c1
InChIKey: WPEZKMWVHQXQCY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human NMT2
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 440.62, ALogP 5.1, HBA 5, HBD 1, PSA 41.05, QED 0.39
Compound (SMILES): COC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nnc(C)c4cc3OC[C@H]2C1
InChIKey: ICRRXLRPEKVVDT-UKRRQHHQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level incubated for 24 hrs by HTRF analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 501.51, ALogP 4.84, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: WWDLIPRYMHGZRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 596.65, ALogP 5.66, HBA 5, HBD 3, PSA 103.53, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: MCCCKVYVYKWZFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 546.64, ALogP 4.78, HBA 5, HBD 3, PSA 103.53, QED 0.35
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VVHNZDFHHDMKRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 412.49, ALogP 6.14, HBA 2, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: AZQWAFBHDUNJHM-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at recombinant human RAR-gamma expressed in mammalian cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 397.47, ALogP 5.75, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(F)c(F)c3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: CGBKQGQXEFGPDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.64, ALogP 4.22, HBA 8, HBD 2, PSA 82.34, QED 0.47
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)c([N+](=O)[O-])c3)ccc21
InChIKey: LAJSUXXRTPBFIK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 527.58, ALogP 5.49, HBA 6, HBD 2, PSA 122.01, QED 0.32
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCNCC5)n4c3)ccc2o1
InChIKey: JRCHUTVTNGXBPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 1.77, HBA 7, HBD 2, PSA 101.69, QED 0.56
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)NCc2cccc3ccccc23)cc1
InChIKey: HFOFQECKBPXDDI-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 503.65, ALogP 4.01, HBA 4, HBD 5, PSA 111.36, QED 0.19
Compound (SMILES): CCN1C[C@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: SAHQEMRIXRTMKH-LOSJGSFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 569.7, ALogP 5.78, HBA 7, HBD 2, PSA 89.13, QED 0.29
Compound (SMILES): NCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: FOVTTZAEXODNAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.45, ALogP 2.29, HBA 7, HBD 2, PSA 89.19, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccccc4N(C)S(C)(=O)=O)c4cc[nH]c4n3)cc2F)CC1
InChIKey: JRDNHFDLZZTKPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.63, ALogP 3.73, HBA 8, HBD 3, PSA 109.49, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC#CCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SZTDSULVNSEKLP-WBIOMSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 502.7, ALogP 4.56, HBA 5, HBD 2, PSA 53.96, QED 0.47
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cccnc43)cc2OC)cn1
InChIKey: GXPAHRCRYWMXQD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by fluorescence based analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.42, ALogP 3.47, HBA 7, HBD 0, PSA 71.29, QED 0.49
Compound (SMILES): CCC(=O)NCc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: IVCWAKFADVSCLD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 433.47, ALogP 2.97, HBA 9, HBD 2, PSA 115.56, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: WZKJTCFGNWFXJN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 496.61, ALogP 5.58, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C(=O)N(C)C)cnc43)cc2OC)cn1
InChIKey: GVSGAPOLWMZXNR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by fluorescence based analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 447.5, ALogP 3.17, HBA 8, HBD 0, PSA 91.6, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOC2)c1
InChIKey: LHQGTHCDOCTHQL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 582.62, ALogP 5.27, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: DSNRBTFPXLRTFZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 426.52, ALogP 6.45, HBA 2, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): C=CCN1C[C@H](OCCCO)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: YNFSCXRNIRPEPV-RBUKOAKNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.54, ALogP 2.36, HBA 6, HBD 2, PSA 80.26, QED 0.34
Compound (SMILES): COc1ccc(-c2ccnc3c(C(N)=O)c(C)nn23)cc1
InChIKey: SHWDZAHCJVSWQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 282.3, ALogP 1.81, HBA 5, HBD 1, PSA 82.51, QED 0.79
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: MQKYKBUIIVGNTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 6075 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.38, ALogP 2.5, HBA 7, HBD 1, PSA 80.4, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC(=O)C2CCOCC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: WINGQSLMFDMLLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 610.63, ALogP 5.41, HBA 5, HBD 4, PSA 129.39, QED 0.25
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12
InChIKey: ANVGIDSNUGKCAI-AWEZNQCLSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 1.81, HBA 7, HBD 2, PSA 132.75, QED 0.55
Compound (SMILES): CC(C)C[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccccc3)CCC(=O)N21
InChIKey: HABVPTFNPWNZNJ-RRPNLBNLSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.63, ALogP 4.37, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: BSHAPCZIKSTTQX-RWPZCVJISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 568.45, ALogP 4.57, HBA 8, HBD 2, PSA 128.67, QED 0.18
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: IJIDAWKRSBZDFA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 336.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 667.77, ALogP 4.93, HBA 10, HBD 5, PSA 185.72, QED 0.09
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(B(O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: BDRYVAYDKPVBMU-ORVWWNJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 = 651.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZEUQFKNQPTVHLV-VULFUBBASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 574.67, ALogP 1.68, HBA 10, HBD 3, PSA 196.67, QED 0.21
Compound (SMILES): CCC(Oc1cccc(F)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CMKAPQVRIZCIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4cccc(F)c4F)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: WYVDFOFDVCFARJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 539.68, ALogP 4.75, HBA 8, HBD 2, PSA 82.34, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC(=O)C2CCCCC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: HYUMCNFKBIJDBL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 4113 nM (pChEMBL 5.389999866485596)
Descriptors: MW 608.66, ALogP 6.56, HBA 4, HBD 4, PSA 120.16, QED 0.22
Compound (SMILES): O=C(NO)c1ccc2nc[nH]c2c1
InChIKey: DUTODINYDRDFMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.16, ALogP 0.68, HBA 3, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QXQOXNDSAWLDQI-UXRCSBNESA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11201
Assay: Inhibition of ST3GAL1 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 654.76, ALogP 6.46, HBA 10, HBD 3, PSA 194.99, QED 0.14
Compound (SMILES): COC/C=C/c1cc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)ccn1
InChIKey: YCDPWDQAWPACOP-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H2073 cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 466.9, ALogP 6.02, HBA 7, HBD 1, PSA 78.39, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCl)cs1
InChIKey: HCYKAKLBUXPOIM-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 292.79, ALogP 3.25, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CC(C)COc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: LIVCNFDFHAULDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 344.79, ALogP 4.85, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): COc1c(C)cccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccc(=O)[nH]c2c1
InChIKey: FQZFEFMMNKDYOS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 10.38 nM (pChEMBL 7.980000019073486)
Descriptors: MW 443.5, ALogP 3.75, HBA 4, HBD 3, PSA 104.05, QED 0.44
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1cncnc1
InChIKey: UEFVIGRQWXWJKV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R1P5
Assay: Inhibition of mouse KCNK13 transfected in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: MWYVWEAGGKBLGP-VDJWSQCXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 465.56, ALogP 5.01, HBA 7, HBD 1, PSA 96, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: DEIZJPMLDLKNGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 578.71, ALogP 5.19, HBA 6, HBD 3, PSA 103.53, QED 0.24
Compound (SMILES): C=CCO[C@@H]1C[C@@H](CNC(=O)c2cc(CCCF)cc(OC)c2OC)N(CC=C)C1
InChIKey: RTBMOTWSSZKVDC-RBUKOAKNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 420.53, ALogP 3.17, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: CZQLAKQHNHBYLF-PSYZWBJOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 432.5, ALogP 5.66, HBA 5, HBD 1, PSA 83.11, QED 0.51
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C)C(C)C
InChIKey: OOGHGBCRVSBUHH-GOYXDOSHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002196a CASP3
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 543.57, ALogP -2.09, HBA 8, HBD 7, PSA 237.17, QED 0.1
Compound (SMILES): CC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: HEUMICXHYHSARI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(OC5CCNCC5)cnc43)cc2OC)cn1
InChIKey: MFWYFFBRKHWQDQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by fluorescence based analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.55, ALogP 3.6, HBA 9, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NO)cc1
InChIKey: KDQODGBIDFRVSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.41, ALogP 1.31, HBA 7, HBD 3, PSA 136.54, QED 0.45
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: NUVAJPGEDMWANE-DYVQZXGMSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: Q05685
Assay: Binding affinity to Folate receptor beta in mouse RAW264.7 cells assessed as dissociation constant
Measurement: Kd = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1166.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(-c3ccccc3)n2)cc1
InChIKey: NLEHUAVUEXQUDR-AFUMVMLFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.5, ALogP 3.33, HBA 7, HBD 3, PSA 139.67, QED 0.28
Compound (SMILES): CSCCN1C(=O)/C(=C/c2ccc(-c3ccc(B(O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: AOEGCDLLHHJRKB-ORVWWNJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 = 424.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 465.37
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CN5CCN(C)C5=O)n4)cc3n2)cnc1OC
InChIKey: SUGVMHZDZMFCQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 460.5, ALogP 2.81, HBA 9, HBD 1, PSA 110.01, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(OC)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: HXHQMBYAFROROM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 558.68, ALogP 4.65, HBA 6, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): CCC(Oc1cccc(Cl)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KKKVUEKZGIPXTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2942 nM (pChEMBL 5.53000020980835)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1)c1cccc(F)c1
InChIKey: NPBCXBMRRPORQY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of 3H-LTB4 from human BLT2 expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.5, ALogP 5.68, HBA 3, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BLXKYRWQAZXZPM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 227.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 708.82, ALogP 4.37, HBA 11, HBD 5, PSA 188.96, QED 0.1
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccccc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: ORNRLWNPTCNJNC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 10.31 nM (pChEMBL 7.989999771118164)
Descriptors: MW 399.45, ALogP 3.43, HBA 3, HBD 3, PSA 94.82, QED 0.49
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: IJRUGZIZSARHLR-ACDBMABISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 336.44, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1C#N
InChIKey: FXRDGRSCAWBSDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: OWNUNODFGFPRHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.74, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: QEKZAHOOBZTAQJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 449.53, ALogP 5.1, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)c2)c(-c2cccc(O)c2)n1
InChIKey: ULAZKRKKWCLPNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 in presence of ATP
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.64, ALogP 4.85, HBA 7, HBD 3, PSA 109.14, QED 0.28
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: FKSRGCRNFJTPEQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-1beta production preincubated with compound for 1 hr followed by R848 stimulation and measured after 4 hrs by MSD assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 423.47, ALogP 2.45, HBA 8, HBD 1, PSA 100.27, QED 0.68
Compound (SMILES): CC1(C)C(/C=C/C2=C(SC[C@H](NC(=O)CNC(=O)Cc3cc4c(=O)[nH]c(N)nc4[nH]3)C(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: VIEJBWZRFWTBRB-LHEWISCISA-N
Target: Folate receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: Q05685
Assay: Binding affinity to Folate receptor beta in mouse RAW264.7 cells assessed as dissociation constant
Measurement: Kd = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1059.3
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1C#N
InChIKey: OFEFRENRYAYAGU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant GST-tagged-ALK2 (147 to 509 residues) using Casein as substrate in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 313.16, ALogP 3.34, HBA 4, HBD 0, PSA 53.98, QED 0.69
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1/C(N)=N/O
InChIKey: OWHMMNCEQSPPJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 346.19, ALogP 2.56, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): CCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: QODHNMBBWHFBBL-ZWKOTPCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 425.55, ALogP 2.16, HBA 6, HBD 2, PSA 86.05, QED 0.47
Compound (SMILES): CCc1nccn1Cc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: CNHCUTNZXTUXPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 456.51, ALogP 3.75, HBA 10, HBD 1, PSA 104.28, QED 0.38
Compound (SMILES): NC(=O)NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: KARZKQUFIJTADF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 2034 nM (pChEMBL 5.690000057220459)
Descriptors: MW 400.42, ALogP 0.5, HBA 6, HBD 4, PSA 162.2, QED 0.47
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: FSSLNJMGXXSDHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 314.31, ALogP 4.09, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1
InChIKey: CILMANZPCMJNIH-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 451.57, ALogP 6, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)NO)c(-c3ccccc3)n2)cc1
InChIKey: WBCRLOBSJUFYCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.38, ALogP 1.31, HBA 6, HBD 3, PSA 127.31, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)NCc2cccc(Nc3cc4nc(-c5cnc(OC)c(OC)c5)ccn4n3)n2)c1
InChIKey: BNYGDAZWSZFPFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 541.57, ALogP 3.89, HBA 11, HBD 2, PSA 134.02, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccn(C(C)C)c2c1
InChIKey: YQDLYACDSBBFTC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.57, ALogP 5.39, HBA 4, HBD 3, PSA 95.99, QED 0.3
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccoc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: GWGWCDFVSGWHNI-VQTJNVASSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.54, ALogP 3.81, HBA 7, HBD 2, PSA 102.27, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2ccc(C(=O)N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: IFVXDIGDQOEHCW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 510.59, ALogP 5.22, HBA 4, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(/C=C/CN2CCOCC2)c1
InChIKey: MJYDEMQQAXNGAM-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human NCI-H2073 cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 521.98, ALogP 5.71, HBA 8, HBD 1, PSA 81.63, QED 0.32
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(Oc4ccccc4)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: BWYNECYPLCBWPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 9.41 nM (pChEMBL 8.029999732971191)
Descriptors: MW 491.55, ALogP 5.22, HBA 4, HBD 3, PSA 104.05, QED 0.3
Compound (SMILES): COCC(=O)NCc1cccc(Nc2cc3nc(-c4cnc(OC)c(OC)c4)ccn3n2)n1
InChIKey: WVFAKEBPNFHPRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 449.47, ALogP 2.21, HBA 10, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc6c5OCO6)n4)cc3n2)cnc1OC
InChIKey: BCYRIDCXNMUOGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 < 0.96 nM (pChEMBL 9.017999649047852)
Descriptors: MW 525.53, ALogP 3.61, HBA 11, HBD 2, PSA 134.02, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: HMWDPZAVRMFJEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 560.67, ALogP 4.7, HBA 5, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: NJIAKNWTIVDSDA-FQEVSTJZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.61, ALogP 2.23, HBA 8, HBD 2, PSA 109.34, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(Nc4ccccc4N(C)S(C)(=O)=O)c4cc[nH]c4n3)cc2F)CC1
InChIKey: IGBZJJZEZHTAIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 538.65, ALogP 4.12, HBA 8, HBD 3, PSA 109.49, QED 0.31
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)c2)c(-c2cccc(O)c2)n1
InChIKey: XJHPVJKKJYUQGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 in presence of ATP
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.63, ALogP 4.99, HBA 7, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: XJCJWWVZSBIFHP-WHMXIXPISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.56, ALogP 1.55, HBA 6, HBD 4, PSA 130.75, QED 0.38
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C#N)cnc43)cc2OC)cn1
InChIKey: ZFDZNZIKVJWBKQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by fluorescence based analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 401.43, ALogP 3.34, HBA 8, HBD 0, PSA 95.08, QED 0.47
Compound (SMILES): CN1C(=O)CN(C(=O)CCl)c2ccc(Br)cc21
InChIKey: GCGLJIKWBLMOBK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant caspase-3 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.57, ALogP 2, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: BQIFVZOFTHSBFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.28, QED 0.69
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: SGTCAQYFUFVZDL-CUNLUVCHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 404.45, ALogP 4.88, HBA 5, HBD 1, PSA 83.11, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: BIACWRGYLSJTHZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 A677G mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 594.63, ALogP 5.8, HBA 4, HBD 3, PSA 111.37, QED 0.27
Compound (SMILES): C=CCN1C[C@@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-UIOOFZCWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): COc1ccc(-c2ccnc3c(/C(N)=N/O)c(C)nn23)cc1
InChIKey: PZHVWHJCQOJHTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.32, ALogP 1.81, HBA 6, HBD 2, PSA 98.03, QED 0.33
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: DZVPMTVTTDJXND-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 449.51, ALogP 1.77, HBA 8, HBD 1, PSA 138.42, QED 0.57
Compound (SMILES): CCCCN(Cc1nc2cc(C(=O)NO)ccc2n1C)c1ccccc1
InChIKey: BTGNARMLUGXOSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.44, ALogP 3.5, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@H]2C[C@H]2F)c1=O
InChIKey: YRZABOXBJPGNGN-NRVKYCAMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-1beta production preincubated with compound for 1 hr followed by R848 stimulation and measured after 4 hrs by MSD assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.5, ALogP 3.19, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: ASWXZMVWKCEQJX-PSYZWBJOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.5, ALogP 4.9, HBA 6, HBD 1, PSA 92.34, QED 0.52