lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: AEFKPNYWNAAZGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(C(F)(F)F)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: CVJHUBCBROARAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 630.63, ALogP 5.88, HBA 7, HBD 1, PSA 119.83, QED 0.26
Compound (SMILES): Cc1nccc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1
InChIKey: AJOUEHBWWNCZHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): COc1nccnc1N1C(=O)N(c2ccc(-c3ccc(C(=O)O)cc3C)cc2)C(=O)C12CCN(Cc1ncccc1C)CC2
InChIKey: KXZUNTUEDNVFLH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: NYAAHHZTIZKYSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ncccn1
InChIKey: CHORIEKBRNXNSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ncccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: MTFKYKNIAONGHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1
InChIKey: KWJTYPOQTXWLHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: YEMQCJMGXORROI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: SSVPMKGPRCBPJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 563.62, ALogP 4.26, HBA 8, HBD 1, PSA 132.72, QED 0.34
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1
InChIKey: ROQKQYJTPICBKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: PHOCCMVBRLGOKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1
InChIKey: YSBHKVGWAMNYOM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.56, ALogP 6.26, HBA 5, HBD 3, PSA 110.42, QED 0.27
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIKey: FUMRJGBEMSCDNN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 299.28, ALogP 3.03, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: ITCTUKOBYWLACJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.23, ALogP 4.06, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIKey: ZUDZDQKQVGCTJF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1cc(COC(=O)c2ccc(-c3ccccc3)o2)cc(OC)c1OC
InChIKey: OBCOHPZTBGFKMG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 using fluorescein 3',5'-cyclic phosphate after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 368.39, ALogP 4.33, HBA 6, HBD 0, PSA 67.13, QED 0.58
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HHBOFAIEPRHUSR-HNNXBMFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membranes after 60 mins by scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.34, ALogP 2.01, HBA 3, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: KPYFHKXGOZSVEX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by caliper method
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 534.58, ALogP 6.32, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-AFNCTOJWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by caliper method
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-LMVHVUTASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by caliper method
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNZGEPPZYMAFLN-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by caliper method
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: IDAMFVNNSWRUTJ-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.25, ALogP 2.85, HBA 4, HBD 1, PSA 98.23, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: PEWSRKLYJFUTRV-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.29, ALogP -1.7, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UQERKZWKUCVXID-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 427.47, ALogP -0.18, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: JGZBBSGVGDLNCI-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.48, ALogP -0.6, HBA 11, HBD 6, PSA 186.46, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: IGMOGRIYXGJZIA-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 506.36, ALogP 0.58, HBA 10, HBD 5, PSA 160.44, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: TXMBOCGCZJDFNZ-ACIRYHQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 60097 nM (pChEMBL 4.21999979019165)
Descriptors: MW 658.8, ALogP 3.67, HBA 11, HBD 6, PSA 189.54, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: TYSDUJZYVHSLHX-ACIRYHQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 674.8, ALogP 3.37, HBA 12, HBD 7, PSA 209.77, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SQCZJYTXAWXOND-RKMGSRDVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 630.8, ALogP 2.47, HBA 13, HBD 6, PSA 189.54, QED 0.12
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: QIMAEJZEQKSMHZ-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.54, ALogP 1.96, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LPUCXUCWIQBLNE-KCIBBDPESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.72, ALogP 3.48, HBA 10, HBD 5, PSA 146.45, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SXDHYNBQGIKNJB-KCIBBDPESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 622.73, ALogP 3.06, HBA 11, HBD 6, PSA 172.47, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XINQUHWFRVILKN-KCIBBDPESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 686.61, ALogP 4.24, HBA 10, HBD 5, PSA 146.45, QED 0.13
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AGLLTBWZMRXXOV-FWBSXESASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 839.05, ALogP 7.33, HBA 11, HBD 6, PSA 175.55, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZICUBSLOCNALOA-FWBSXESASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 855.05, ALogP 7.03, HBA 12, HBD 7, PSA 195.78, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KGGRLFLXKXSBIC-MPBXGEDSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 811.05, ALogP 6.13, HBA 13, HBD 6, PSA 175.55, QED 0.04
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: UXWYTBDXANDLMB-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: IC50 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.51, ALogP 1.57, HBA 9, HBD 4, PSA 134.42, QED 0.29
Compound (SMILES): COc1c(Br)cc(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: RBBCOIXYLPMIEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 41360 nM (pChEMBL 4.380000114440918)
Descriptors: MW 682.82, ALogP 7.12, HBA 4, HBD 0, PSA 36.92, QED 0.3
Compound (SMILES): Oc1c(Br)cc(Br)c(Br)c1O
InChIKey: IGIRETJJHMVFCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 25341 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.8, ALogP 3.39, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): COc1cc(Cc2c(OC)c(Br)c(OC)c(Cc3cc(OC)c(OC)c(Br)c3Br)c2OC)c(Br)c(Br)c1OC
InChIKey: SSGKSCGDZLLLIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 45360 nM (pChEMBL 4.340000152587891)
Descriptors: MW 863.03, ALogP 8.74, HBA 7, HBD 0, PSA 64.61, QED 0.19
Compound (SMILES): COc1cc(OC)c(Cc2cc(OC)c(OC)c(Br)c2Br)c(OC)c1Br
InChIKey: FLLBNCATQDNXFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 35450 nM (pChEMBL 4.449999809265137)
Descriptors: MW 555.06, ALogP 5.61, HBA 5, HBD 0, PSA 46.15, QED 0.45
Compound (SMILES): COc1cc(Cc2c(OC)c(Br)c(OC)c(Br)c2OC)c(Br)c(Br)c1OC
InChIKey: GEOLICWGMIJJFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 38190 nM (pChEMBL 4.420000076293945)
Descriptors: MW 633.95, ALogP 6.37, HBA 5, HBD 0, PSA 46.15, QED 0.35
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in pH-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): CC[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DTPOWOMPSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FYZYNONXSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CCCCc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1
InChIKey: IUAHTDMRRTZBNE-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Noncompetitive inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.37, ALogP 4.54, HBA 1, HBD 1, PSA 32.86, QED 0.75
Compound (SMILES): O=C(O)c1cc2ccccc2cc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DBRMVZXZTMRASR-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Uncompetitive inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.42, ALogP 5.77, HBA 5, HBD 2, PSA 101.7, QED 0.29
Compound (SMILES): COc1cc(Nc2cc3ccccc3cc2C(=O)O)ccc1OCc1ccccc1
InChIKey: SAMZYECIWSSOQJ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Uncompetitive inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.45, ALogP 5.87, HBA 4, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): O=c1c2ccccc2[nH]c2cc(OCc3ccccc3)ccc12
InChIKey: LQRVYGWBPZBLIC-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Competitive inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.35, ALogP 4.26, HBA 2, HBD 1, PSA 42.09, QED 0.57
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: LBASFVDZEVLDQP-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Competitive inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.34, ALogP 4.17, HBA 4, HBD 1, PSA 85.23, QED 0.34
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CN(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-FERBBOLQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-GMUIIQOCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-LSDHHAIUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: MURCULVYVOMYIO-MRXNPFEDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: LUKZNWIVRBCLON-GXOBDPJESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 4.7, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): COCc1nc(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)no1
InChIKey: SPCSFCKHCIOCTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.58, ALogP 3.09, HBA 11, HBD 1, PSA 150.91, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: LUCCLRBBVBPHOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 3.08, HBA 9, HBD 1, PSA 120.58, QED 0.41
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AYBBBAJBBDEEQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.54, ALogP 3.55, HBA 9, HBD 1, PSA 128.79, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)s1
InChIKey: MRDYEAJRUPFRFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.66, ALogP 4.63, HBA 9, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)s4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KICDUIMXMCSVGI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4csc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ZVCMQZNPBWGCEG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4coc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FQMDPZWWVSRDFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.59, ALogP 4.15, HBA 9, HBD 1, PSA 142.2, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cnc(O)nc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: YIDRPJAESDFDSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.57, ALogP 3.06, HBA 10, HBD 2, PSA 148.77, QED 0.36
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YRZWSLXIHSDILJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.68, ALogP 5.25, HBA 8, HBD 1, PSA 120.44, QED 0.25
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(-c4ccn[nH]4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: COBUMZLYZWRZDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.66, ALogP 4.95, HBA 8, HBD 2, PSA 131.44, QED 0.27
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(N4CCOCC4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: WOFLYJYTODVGLV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 605.7, ALogP 4.4, HBA 9, HBD 1, PSA 115.23, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5cc(=O)[nH][nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YEDDTSUKSZDINS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 616.68, ALogP 4.55, HBA 8, HBD 2, PSA 140.41, QED 0.25
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5cn[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CHHBYJXILWRZEG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5[nH]ncc5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: HXQJWMVKPWEYDZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5nc[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: OLZGEKRJAPMKEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc4scnc4c3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: GZOBVYAVRWIDTA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.67, ALogP 5.17, HBA 9, HBD 1, PSA 115.65, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CMMVRTXWYOGXHR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 559.63, ALogP 4.74, HBA 8, HBD 0, PSA 115.55, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(N)=O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DYPIWIAOPDZEOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.65, ALogP 3.96, HBA 8, HBD 1, PSA 134.85, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1
InChIKey: MRIBBXXALNMJDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 591.67, ALogP 4.22, HBA 8, HBD 1, PSA 120.86, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: RDZUCMBSXVPKNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 605.7, ALogP 4.57, HBA 8, HBD 0, PSA 112.07, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: VLBBPWTZWIHQLB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 1, PSA 141.95, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: BQVRVXOKDOEPNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.64, ALogP 4.27, HBA 9, HBD 1, PSA 141.95, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(O)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: ZOSVRRQXIOFCKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 2, PSA 152.95, QED 0.32
Compound (SMILES): Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: AEFKPNYWNAAZGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(C(F)(F)F)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: CVJHUBCBROARAB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 630.63, ALogP 5.88, HBA 7, HBD 1, PSA 119.83, QED 0.26
Compound (SMILES): Cc1nccc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1
InChIKey: AJOUEHBWWNCZHX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): COc1nccnc1N1C(=O)N(c2ccc(-c3ccc(C(=O)O)cc3C)cc2)C(=O)C12CCN(Cc1ncccc1C)CC2
InChIKey: KXZUNTUEDNVFLH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: NYAAHHZTIZKYSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ncccn1
InChIKey: CHORIEKBRNXNSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ncccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: MTFKYKNIAONGHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1
InChIKey: KWJTYPOQTXWLHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: YEMQCJMGXORROI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: SSVPMKGPRCBPJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.62, ALogP 4.26, HBA 8, HBD 1, PSA 132.72, QED 0.34
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1
InChIKey: ROQKQYJTPICBKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: PHOCCMVBRLGOKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIKey: FUMRJGBEMSCDNN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 299.28, ALogP 3.03, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: ITCTUKOBYWLACJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.23, ALogP 4.06, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIKey: ZUDZDQKQVGCTJF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1cc(COC(=O)c2ccc(-c3ccccc3)o2)cc(OC)c1OC
InChIKey: OBCOHPZTBGFKMG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using fluorescein 3',5'-cyclic phosphate after 60 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 368.39, ALogP 4.33, HBA 6, HBD 0, PSA 67.13, QED 0.58
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human PI4Kbeta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: KPYFHKXGOZSVEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by caliper method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 534.58, ALogP 6.32, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-AFNCTOJWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by caliper method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-LMVHVUTASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by caliper method
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNZGEPPZYMAFLN-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2-mediated C-Nap1 phosphorylation in human U2OS cells after 3 hrs by immunofluorescence microscopy
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: IDAMFVNNSWRUTJ-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.25, ALogP 2.85, HBA 4, HBD 1, PSA 98.23, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in pH-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UQERKZWKUCVXID-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreated rat cortical membranes using [3H]cyclohexyladenosine in the presence of 2-chloroadenosine
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.47, ALogP -0.18, HBA 10, HBD 5, PSA 160.44, QED 0.34