lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2cc(-n3cc(C#N)c4cc(Oc5ccc(NC(=O)[C@@H]6CCCN6)cc5)ccc43)ccc2C1=O
InChIKey: ZHZRYPWKMPTDMQ-SANMLTNESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.55, ALogP 4.57, HBA 6, HBD 2, PSA 99.39, QED 0.43
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: MGWKYNYHWPBCHJ-VWLOTQADSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.52, ALogP 5.04, HBA 5, HBD 2, PSA 79.08, QED 0.44
Compound (SMILES): Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: NDIKFKQBWGMLCA-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.52, ALogP 4.65, HBA 7, HBD 2, PSA 105.11, QED 0.44
Compound (SMILES): CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: JTNMHAMHIYAFAI-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.49, ALogP 4.05, HBA 6, HBD 2, PSA 91.97, QED 0.65
Compound (SMILES): Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: VXVMWRWEKHARRO-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.51, ALogP 4.04, HBA 8, HBD 2, PSA 118, QED 0.45
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(Oc4ccc(NC(=O)CN)cc4)cc23)cn1
InChIKey: WBKFBMOXKGKWEK-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.39, ALogP 2.65, HBA 6, HBD 3, PSA 110.85, QED 0.51
Compound (SMILES): Cn1cc(-c2c[nH]c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
InChIKey: VJDXFFBSNLNWJD-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.47, ALogP 4.05, HBA 5, HBD 3, PSA 83.97, QED 0.47
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2ccccc21
InChIKey: VZKVXWUSSUGQGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 354.49, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC1CCC(NC(=O)c2c(O)c3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: DTACOIAFVQJIHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 138.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 409.46, ALogP 3.6, HBA 5, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: SBTIGFAQSZYTIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate preincubated with protein for 0 min followed by substrate addition by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.95, ALogP 5.79, HBA 6, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)O
InChIKey: PNBJKHBPNIRWAS-RPSZKARGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1052.1
Compound (SMILES): O=c1ccc(-n2ccc3ccc(F)cc32)nn1CCOc1ccnc2cc(OCCCN3CCOCC3)ccc12
InChIKey: AVMUXOWCRXLJPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.6, ALogP 4.05, HBA 9, HBD 0, PSA 83.64, QED 0.25
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C3CC23)cc1
InChIKey: FJHKZEVPGYADEG-NVPAJSRCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@H](COc1ccc(C2=NNC(=O)C3CC23)cc1)CN1CCC[C@H]1C
InChIKey: ADTARRIQWGUIIA-BULQSVBWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 2.66, HBA 4, HBD 1, PSA 53.93, QED 0.87
Compound (SMILES): CN(C)CCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: JHJVGMYHMZFOHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 3, HBA 9, HBD 1, PSA 111.78, QED 0.48
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: YMEFXAYUHCDQHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using dichlofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.5, ALogP 3.21, HBA 9, HBD 2, PSA 128.77, QED 0.48
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: QGPXEIMWTKWHMH-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Functional inhibition in human whole blood
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.53, ALogP 2.78, HBA 9, HBD 1, PSA 128.85, QED 0.45
Compound (SMILES): CN(C)CCn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: KDIHNMYGWTUGIV-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using dichlofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.54, ALogP 3.25, HBA 9, HBD 1, PSA 111.78, QED 0.44
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
InChIKey: DQZAEYUQSKTFAR-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 6 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.53, ALogP 3.46, HBA 9, HBD 2, PSA 128.77, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XOKHGSTOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1
InChIKey: FJHKZEVPGYADEG-XYPHTWIQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: YXFMHHXNIYGNKK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged-Mcl1 (E171 to G327) (unknown origin) expressed in Escherichia coli using HyLite Fluor 647-labeled Bim peptide C as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.52, ALogP 7.01, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: ZFODCXXHTZVRJL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 548.68, ALogP 6.81, HBA 5, HBD 1, PSA 63.93, QED 0.19
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: CQDRSEXLCHYADG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 566.7, ALogP 5.85, HBA 7, HBD 1, PSA 81.75, QED 0.21
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: BDLPHNFWEAROFL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from BCL-XL (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki > 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 821.01, ALogP 6.21, HBA 11, HBD 1, PSA 131.6, QED 0.12
Compound (SMILES): Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: XMVAWGSQPHFXKU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 850.05, ALogP 6.05, HBA 11, HBD 1, PSA 134.84, QED 0.11
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)[C@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: ZUZGJCNWNOCKEB-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.58, ALogP 2.41, HBA 7, HBD 4, PSA 133.83, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QZCMROJSSNRQQT-UJWBSGRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 746.87, ALogP 1.61, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QQUKFDYXKAFEKI-UJWBSGRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 764.86, ALogP 1.75, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: OHCPZTLEXGQYJG-UJWBSGRQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 825.77, ALogP 2.37, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: MNSNXOUQPSOGHN-ZWDYZTTJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 707.84, ALogP 1.13, HBA 6, HBD 8, PSA 228.39, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: BVHVEJVRGYHQTC-XFTNXAEASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 698.79, ALogP -0.82, HBA 9, HBD 8, PSA 259.1, QED 0.04
Compound (SMILES): C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: XHCSBQBBGNQINS-DOTOQJQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Positive allosteric modulator activity at mouse D1 receptor transiently expressed in HEK293 cells assessed as potentiation of EC20 dopamine-induced cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.41, ALogP 4.75, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): C[C@H]1c2cccc(C(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: CWRORBWPLQQFMX-UONOGXRCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human D1 receptor stably expressed in HEK293 cells assessed as potentiation of EC20 dopamine-induced cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 422.35, ALogP 4.27, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
InChIKey: JTIOFEOXCFFWJI-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.5, ALogP 4.06, HBA 6, HBD 2, PSA 73.11, QED 0.52
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Nc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: YGOVBZXRSHMSPD-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.51, ALogP 4.6, HBA 5, HBD 3, PSA 81.88, QED 0.56
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: UCZWHTSRFTVJRI-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.54, ALogP 4.63, HBA 5, HBD 2, PSA 73.09, QED 0.62
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Sc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: LXYZIFXILNIABT-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.57, ALogP 5.01, HBA 5, HBD 2, PSA 69.85, QED 0.59
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(S(=O)(=O)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: VTMZMKMCPQYOPV-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.56, ALogP 3.69, HBA 6, HBD 2, PSA 103.99, QED 0.6
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: KFEALFUIWDTBKJ-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.53, ALogP 4.45, HBA 4, HBD 2, PSA 69.85, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: YLRVMCQQJPRAJA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 306.32, ALogP 4.24, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: JADGDGGIQZJLDU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCCc2ccccc2)c1
InChIKey: FYPJWRPXWJDUJX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 334.38, ALogP 4.67, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCc2ccccc2)c1
InChIKey: OVXKQKSKDOQCOM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.32, ALogP 4.24, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: NJQHXTMWQLKXLM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCCc2ccccc2)c1
InChIKey: IGXKTKWIRHTBJG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.38, ALogP 4.67, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: TYMOGYMPNZWWKQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 300.36, ALogP 4.24, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: FGLQOZQIGZKPTR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 300.36, ALogP 4.24, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2cccnc2)c(OCCc2ccccc2)c1
InChIKey: BFRUEBOGSICGKZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2ccncc2)c(OCCc2ccccc2)c1
InChIKey: KEFDYWRWIBRFTC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 2849 nM (pChEMBL 5.539999961853027)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: GOYOLHWWQMGLGG-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.38, ALogP 4.49, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)n1
InChIKey: GSKQCADKMBMWTN-ZSHCYNCHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 5 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 9850 nM (pChEMBL 5.006999969482422)
Descriptors: MW 309.41, ALogP 2.36, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21
InChIKey: HKKUYICHOOHPHK-IMRBUKKESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 5 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 9855 nM (pChEMBL 5.00600004196167)
Descriptors: MW 298.39, ALogP 1.39, HBA 4, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): CC(C)(NC(=O)[C@H]1[C@@H]2CNC[C@@H]21)c1noc2c(F)cccc12
InChIKey: WAEYURGKDVTCPM-IAZYJMLFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 3 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 8597 nM (pChEMBL 5.065999984741211)
Descriptors: MW 303.34, ALogP 1.78, HBA 4, HBD 2, PSA 67.16, QED 0.91
Compound (SMILES): Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1
InChIKey: LQCKJXUIGFQXBA-NHAGDIPZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 3 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki > 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 310.4, ALogP 1.75, HBA 4, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: VWFKACUYWYZVSW-RLLPEYFOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.47, ALogP 4.04, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12
InChIKey: PDEYZVGOCYDQJF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.86, ALogP 5.03, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIKey: LUGQBJDYUPNAQQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Noncompetitive inhibition of P300 (unknown origin) using acetyl CoA as substrate after 15 mins by double reciprocal plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.5, ALogP 4.58, HBA 4, HBD 1, PSA 77.92, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)cc2)CC1
InChIKey: BMFODXAZKLMRNP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 9965 nM (pChEMBL 5)
Descriptors: MW 384.49, ALogP 4.12, HBA 5, HBD 2, PSA 60.08, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5cnccc45)ncn3)cc2)CC1
InChIKey: MGLSXXJUCASPKK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIKey: GZCPTOJBBPEFMY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 2, PSA 82.2, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: CFPNWWZAVOZYGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1819 nM (pChEMBL 5.739999771118164)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 2, PSA 82.2, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
InChIKey: ZYVXTMKTGDARKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4473 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.53, ALogP 3.53, HBA 8, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3c(C)nccc23)n1
InChIKey: JUSBGYZKUCMHQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 17368 nM (pChEMBL 4.760000228881836)
Descriptors: MW 429.53, ALogP 3.83, HBA 7, HBD 2, PSA 82.2, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3c(C)nccc23)n1
InChIKey: DSAZIMVNBOYSQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 13713 nM (pChEMBL 4.860000133514404)
Descriptors: MW 443.56, ALogP 3.84, HBA 8, HBD 1, PSA 71.34, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIKey: QEASAEABBPXQEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 16884 nM (pChEMBL 4.769999980926514)
Descriptors: MW 350.4, ALogP 3.09, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)n2)c2ccncc21
InChIKey: UTJIEBWCJRJUNS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 3.1, HBA 6, HBD 0, PSA 77.74, QED 0.56
Compound (SMILES): Cc1nccc2c(-c3ccnc(-c4ccc(S(C)(=O)=O)cc4)n3)c[nH]c12
InChIKey: WDJPGJTYVFXRTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 3.4, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): C(=C/c1nccc(-c2c[nH]c3cnccc23)n1)\c1ccccc1
InChIKey: SSUYSUSCBUXMBR-VOTSOKGWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 5176 nM (pChEMBL 5.289999961853027)
Descriptors: MW 298.35, ALogP 4.19, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: VAXXXDBEUYQWBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 38379 nM (pChEMBL 4.420000076293945)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1
InChIKey: CZCUSHJQJWKYTD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 56703 nM (pChEMBL 4.25)
Descriptors: MW 300.37, ALogP 3.85, HBA 4, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): c1cc2c(-c3ccnc4[nH]ccc34)c[nH]c2cn1
InChIKey: OAAPSDVPLURZJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): N#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIKey: OWFBVOZEDYNUHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.43, ALogP 2.63, HBA 6, HBD 0, PSA 86.01, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: DXQQRCJKVWAXDC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UQPULIPFKDYVSO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2cccc(C(F)(F)F)n2)C1
InChIKey: YEIDLEQRGTVNQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.33, ALogP 3.15, HBA 5, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)cs1
InChIKey: WXTKQYNUESPTFK-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: FONDHAXAYFJYSI-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 419.49, ALogP 4.42, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: QJNHNXFWOFSZPP-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 415.52, ALogP 4.59, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: VWHSUJREXZPXOB-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: ZSIQAOCNFRWDNJ-OAHLLOKOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation counting analysis
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 519.6, ALogP 6.29, HBA 7, HBD 0, PSA 63.91, QED 0.28
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: BWTVMVHFJRFVFO-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)C3)cs1
InChIKey: SSHIUOSPXKCYNW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.52, ALogP 4.09, HBA 7, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: OTGOCKFNIHTQCV-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.52, ALogP 5.37, HBA 7, HBD 0, PSA 63.91, QED 0.4
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: RMYVKGFVSAOUKW-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 449.61, ALogP 5.47, HBA 7, HBD 0, PSA 63.91, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1
InChIKey: GYGRAOHPQAELJF-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 433.54, ALogP 5, HBA 7, HBD 0, PSA 77.05, QED 0.45
Compound (SMILES): Cc1csc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: WZHKQWSHHGMARO-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: MPIGZKVWBCATSN-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.47, ALogP 3.58, HBA 8, HBD 0, PSA 89.94, QED 0.52
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: DHRKQJQSMYHSPN-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.54, ALogP 4.05, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIKey: VYSGWFCGFKTGQC-WCWDXBQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as metabolism of 3-cyano-7-ethoxycoumarin after 30 mins by fluorescence assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.47, ALogP 4.8, HBA 4, HBD 3, PSA 75.71, QED 0.52
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: WROHCHCGJIWAPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.65, ALogP 3.83, HBA 6, HBD 2, PSA 82.72, QED 0.53
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: CQOOBCLBMYGVDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 509.65, ALogP 6.01, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: KTPMQAQBFZCIRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 509.65, ALogP 5.76, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-BOSRLCDASA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-SBZVUBOMSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-WBXFWKJNSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccncc1
InChIKey: LXADAVBNVFYEBW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1
InChIKey: ITDPHYUDGLCWQU-VAHXTSCQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.38, ALogP 2.99, HBA 6, HBD 1, PSA 73.64, QED 0.9
Compound (SMILES): Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: UAFMDFJKXYVYRS-IXBGWNDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: APXCHRRPLFZFMP-IXBGWNDUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: JYDYMWJEZLKIBS-CXMBCZLWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH substrate assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.42, ALogP 2.73, HBA 6, HBD 1, PSA 65.43, QED 0.89
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: OAFBAMRSEZLVDJ-CKMNQQOVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: HVEVDFRWOQHAPJ-CKMNQQOVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12
InChIKey: AWKVMOUMPQXDPO-NPQNXCPHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.45, ALogP 3.12, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: LKLYLZSFUBTUBW-KDQZPGIASA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86