lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)NO
InChIKey: VVTQLWWNGJZVCY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (501 to 952 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Cn1nnc(-c2c(CC(=O)N(C3CC4(CC4)C3)[C@@H](C(=O)NC34CC(C)(C3)C4)c3ccccc3Cl)cnn2C)n1
InChIKey: VISPMBIEPDUAHZ-JJKUMZFKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome using diclofenac as substrate incubated for 6 mins by LC-MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 549.08, ALogP 3.38, HBA 8, HBD 1, PSA 110.83, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2C2CC2)cc1
InChIKey: MLHUUOLCASLXHL-XTRLNYPVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 195.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.51, ALogP 2.42, HBA 6, HBD 2, PSA 121.93, QED 0.71
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1F
InChIKey: JJWHQRIKRLRICS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(C(C)(C)C)ccc3OC2)cc1C(=O)O
InChIKey: NZXSCTYAWPWVCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.44, ALogP 4.02, HBA 4, HBD 1, PSA 79.98, QED 0.86
Compound (SMILES): c1ccc2oc(Sc3ncnc4c3nnn4Cc3ccc(CN4CCOCC4)cc3)nc2c1
InChIKey: QCCKDHCKCPJWNE-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of human NOX5 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 459.54, ALogP 3.39, HBA 10, HBD 0, PSA 94.99, QED 0.35
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QTQPRWPOCJHVPB-ZVHZXABRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 149.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 452.5, ALogP 1.74, HBA 10, HBD 1, PSA 143.17, QED 0.33
Compound (SMILES): CC(C)Oc1ccn2c(-c3cc(F)cc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: RSWVUZIIWLBQTE-RDJZCZTQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CC(C)(C)CN(C)C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: TWPNFYIPCQMOBV-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 611.72, ALogP 5.31, HBA 10, HBD 2, PSA 126.54, QED 0.24
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cn1)C1CCN(CCO)CC1
InChIKey: SKTXVLGZAVUCOL-ACHIHNKUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) measured under co-incubated conditions
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 624.79, ALogP 3.89, HBA 10, HBD 3, PSA 134.66, QED 0.23
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cc(Cl)cnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: QQHSTNZKSXNHSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(N)CC4)ccc3OC)c12
InChIKey: UMSZRKSXVMQZDG-KEKNWZKVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.65, ALogP 4.69, HBA 8, HBD 4, PSA 124.24, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Plasmin (unknown origin)
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(S(=O)(=O)CC(C)(C)C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: RCHNGLMOJHQCTC-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 632.72, ALogP 5.1, HBA 10, HBD 2, PSA 157.44, QED 0.26
Compound (SMILES): CC(C)Oc1ccn2c(-c3nsc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: IIMGNJPBQRJWKX-STQMWFEESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.46, ALogP 2.75, HBA 8, HBD 2, PSA 76.37, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)c1sc3ccc(O)cc3c1-2
InChIKey: OOCRJWGZXRQNLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of GSG2 (haspin) (unknown origin) by Adapta kinase activity assay relative to control
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 282.32, ALogP 3.83, HBA 4, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cccc3ccccc23)c1=O
InChIKey: ZCGQTFGNKPBCSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.41, ALogP 2.3, HBA 6, HBD 3, PSA 117.86, QED 0.44
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at recombinant human GluN1/2C expressed in Xenopus laevis oocytes in presence of glycine/glutamate by TEVC recording method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: QYJNHEVAXNCZEE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor W742C mutant expressed in human PC-3 cells co-expressing ARR2PB-luc by Dual-Luciferase reporter assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in 1-hydroxymidazolam formation using midazolam as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): Cc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: QTSAWTQZAGTKBI-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.51, ALogP 2.91, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nc2ccc(F)cc2s1
InChIKey: SWKDWEWPLJNVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA XIV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H]([C@@H](C)O)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: BUDVQQSIGNLWPS-WHIZGRBKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 727.03, ALogP 3.5, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys (trifluoroacetyl)AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: YOZXVPQCTZYLQV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Binding affinity to ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 4 hrs by MST analysis
Measurement: Kd = 42040 nM (pChEMBL 4.380000114440918)
Descriptors: MW 356.36, ALogP 2.05, HBA 5, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): O=C(CCCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: MXHWZYIMQBIOHY-DLBZAZTESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 332.44, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2C(F)(F)F)c(=O)c1
InChIKey: ZCCCQDOTASLZOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CNCCC(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: GPKPELMSRUJEKR-UHFFFAOYSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Negative allosteric modulation of human RXFP4 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.81, ALogP 3.61, HBA 5, HBD 2, PSA 80.05, QED 0.7
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(I)c2)cc1C(F)(F)F
InChIKey: IKMVHIQTAMJCRF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 474.22, ALogP 5, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3scnc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: KTAANODJFALLKS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 2798 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.47, ALogP 4.3, HBA 6, HBD 1, PSA 72.18, QED 0.44
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: HQSNQQOVKICPJZ-XEZIGOATSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 763.07, ALogP 4.09, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): O=c1cccccc1OCCCCCBr
InChIKey: LXIULYXHHQTLOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 271.15, ALogP 2.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)ccn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: RRLVWYDNIVCNDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.86, ALogP 4.48, HBA 7, HBD 0, PSA 86.03, QED 0.39
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) by KINOMEscan analysis
Measurement: IC50 = 232.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Binding affinity to Integrin alphaVbeta8 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]2)cc1
InChIKey: HCGGLGNXCXTUQX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.85, HBA 5, HBD 4, PSA 122.13, QED 0.32
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RNMDWRAAUBEAQA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using s-mephenytoin as substrate by EROD assay
Measurement: IC50 = 46235 nM (pChEMBL 4.329999923706055)
Descriptors: MW 875.99, ALogP 4.17, HBA 13, HBD 4, PSA 199.66, QED 0.08
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-BKUYFWCQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to N-terminal His-tagged human RARalpha LBD extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by fluorescence quenching assay
Measurement: Kd = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in rhodamine123 fluorescence intensity using rhodamine123 as tracer preincubated for 30 mins followed by rhodamine 123 addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-n5cccn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: XTBIVQMVABXOGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.48, ALogP 3.88, HBA 8, HBD 0, PSA 94.62, QED 0.34
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(C(F)F)ccnc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: CGHQENYAEAQDIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.42, ALogP 4.77, HBA 6, HBD 0, PSA 76.8, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: QZQAZJSOARDRRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 5905 nM (pChEMBL 5.230000019073486)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): O=C(CCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: RVKXWOMJNUCYIC-UONOGXRCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.36, ALogP 2.11, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncc3)c2C1
InChIKey: RBMFBPYWDNUFFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.42, ALogP 4.44, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): CCOC(=O)Cn1c2ccc(OC)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: QQFXSUBMUAPPIA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Potentiation of cGAMP-induced mouse STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 33 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 5.38 microM)
Measurement: EC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.42, ALogP 3.35, HBA 6, HBD 0, PSA 66.76, QED 0.51
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: IWZZBEULIWPEDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 362.39, ALogP 3.11, HBA 4, HBD 2, PSA 98.65, QED 0.73
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XXPHRLRWVLYZBP-JOCHJYFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using quinidine as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 577.76, ALogP 4, HBA 11, HBD 1, PSA 102.85, QED 0.42
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCC[C@H]1CO
InChIKey: UUMNNQDPTFAARA-VWLOTQADSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 604.74, ALogP 2.62, HBA 10, HBD 3, PSA 128.21, QED 0.34
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)NO
InChIKey: VVTQLWWNGJZVCY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged recombinant full length human HDAC8 extracted from baculovirus infected Sf9 insect cells preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1F
InChIKey: JJWHQRIKRLRICS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cn1)C1CCN(CCO)CC1
InChIKey: SKTXVLGZAVUCOL-ACHIHNKUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) measured under pre-incubated conditions
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 624.79, ALogP 3.89, HBA 10, HBD 3, PSA 134.66, QED 0.23
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cc(Cl)cnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: QQHSTNZKSXNHSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)c1sc3ccc(O)cc3c1-2
InChIKey: OOCRJWGZXRQNLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of GSG2 (haspin) (unknown origin) by radiometric assay relative to control
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 282.32, ALogP 3.83, HBA 4, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cccc3ccccc23)c1=O
InChIKey: ZCGQTFGNKPBCSO-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 418.41, ALogP 2.3, HBA 6, HBD 3, PSA 117.86, QED 0.44
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at recombinant human GluN1/2D expressed in Xenopus laevis oocytes in presence of glycine/glutamate by TEVC recording method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as decrease in dextrorphan formation using dextromethorphan as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H]([C@@H](C)O)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: BUDVQQSIGNLWPS-WHIZGRBKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 727.03, ALogP 3.5, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys (trifluoroacetyl)AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: YOZXVPQCTZYLQV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Binding affinity to ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 5 hrs by MST analysis
Measurement: Kd = 61730 nM (pChEMBL 4.210000038146973)
Descriptors: MW 356.36, ALogP 2.05, HBA 5, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2C(F)(F)F)c(=O)c1
InChIKey: ZCCCQDOTASLZOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(I)c2)cc1C(F)(F)F
InChIKey: IKMVHIQTAMJCRF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 474.22, ALogP 5, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3scnc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: KTAANODJFALLKS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 4661 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.47, ALogP 4.3, HBA 6, HBD 1, PSA 72.18, QED 0.44
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: HQSNQQOVKICPJZ-XEZIGOATSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 763.07, ALogP 4.09, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): O=c1cccccc1OCCCCCBr
InChIKey: LXIULYXHHQTLOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 271.15, ALogP 2.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)ccn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: RRLVWYDNIVCNDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.86, ALogP 4.48, HBA 7, HBD 0, PSA 86.03, QED 0.39
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of ABL2 (unknown origin) by KINOMEscan analysis
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RNMDWRAAUBEAQA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using dextromethorphan as substrate by EROD assay
Measurement: IC50 = 45487 nM (pChEMBL 4.340000152587891)
Descriptors: MW 875.99, ALogP 4.17, HBA 13, HBD 4, PSA 199.66, QED 0.08
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-BKUYFWCQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to N-terminal His-tagged human RXRalpha LBD extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by fluorescence quenching assay
Measurement: Kd = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-n5cccn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: XTBIVQMVABXOGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.48, ALogP 3.88, HBA 8, HBD 0, PSA 94.62, QED 0.34
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(C(F)F)ccnc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: CGHQENYAEAQDIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.42, ALogP 4.77, HBA 6, HBD 0, PSA 76.8, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: QZQAZJSOARDRRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)s1)C(=O)O
InChIKey: YOEGGWHEYAVXQT-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 290.34, ALogP 1.56, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncc3)c2C1
InChIKey: RBMFBPYWDNUFFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.42, ALogP 4.44, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: IWZZBEULIWPEDN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 3.11, HBA 4, HBD 2, PSA 98.65, QED 0.73
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XXPHRLRWVLYZBP-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using ketoconazole as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 577.76, ALogP 4, HBA 11, HBD 1, PSA 102.85, QED 0.42
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1F
InChIKey: JJWHQRIKRLRICS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Inhibition of human TRPC7 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin)
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as decrease in 4-hydroxydiclofenac formation using diclofenac as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys (trifluoroacetyl)AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: HQSNQQOVKICPJZ-XEZIGOATSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I] NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 763.07, ALogP 4.09, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) by KINOMEscan analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RNMDWRAAUBEAQA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate by EROD assay
Measurement: IC50 = 39245 nM (pChEMBL 4.409999847412109)
Descriptors: MW 875.99, ALogP 4.17, HBA 13, HBD 4, PSA 199.66, QED 0.08
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-BKUYFWCQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to N-terminal His-tagged human RARalpha LBD extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: IWZZBEULIWPEDN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 3.11, HBA 4, HBD 2, PSA 98.65, QED 0.73
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XXPHRLRWVLYZBP-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 12.72 nM (pChEMBL 7.900000095367432)
Descriptors: MW 577.76, ALogP 4, HBA 11, HBD 1, PSA 102.85, QED 0.42
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl
InChIKey: WHFUFGYNFNBQQP-BJMVGYQFSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 537.45, ALogP 5.77, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes assessed as decrease in desethylamodiaquine formation using amodiaquine as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys (trifluoroacetyl)AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: HACYEVIDLDLIII-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin) by TR-FRET assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 451.56, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: HQSNQQOVKICPJZ-XEZIGOATSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I] NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 763.07, ALogP 4.09, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CS1R (unknown origin) by KINOMEscan analysis
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RNMDWRAAUBEAQA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate by EROD assay
Measurement: IC50 = 25254 nM (pChEMBL 4.599999904632568)
Descriptors: MW 875.99, ALogP 4.17, HBA 13, HBD 4, PSA 199.66, QED 0.08
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: IWZZBEULIWPEDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by PatchXpress analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 3.11, HBA 4, HBD 2, PSA 98.65, QED 0.73