lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1cc2ccccc2[nH]1
InChIKey: VDEVHXXEHRYPAG-SMDDNHRTSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 400.46, ALogP 0.65, HBA 7, HBD 4, PSA 156.85, QED 0.5
Compound (SMILES): COc1cccc2[nH]c(-c3nc(N[C@@H]4CCOC[C@@H]4N)cnc3C(N)=O)cc12
InChIKey: HVQAATXUCFUOMV-WCQYABFASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.42, ALogP 1.26, HBA 7, HBD 4, PSA 141.17, QED 0.52
Compound (SMILES): C#CCNCC(=C)c1cccc(OCc2cccc(F)c2)c1.O=C(O)C(=O)O
InChIKey: ITIUIMALJWNJLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 295.36, ALogP 3.64, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(OCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: HVZSPEIALWZYQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: BOXGDCDSPNFKRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(COc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IDSJAJOJZAECRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(CNc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: LOEKCRHQOYSCEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.41, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(CNc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: UUJLACWFXORATN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 290.41, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2cccc(F)c2)c1.O=C(O)C(=O)O
InChIKey: JAODNKMQJYWMEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: YZMMIKVAAIZQTM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 379.34, ALogP 3.04, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: BVYKJJVMJBRGCE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: VKXSZJZRNLSGTM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.43, ALogP 1.43, HBA 6, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: YOFSZHJBQOKORL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.35, ALogP 1.89, HBA 5, HBD 3, PSA 105.46, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc4ccccc4c3)C2=O)cc1
InChIKey: LUQUUSLTTOOHNG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.4, ALogP 3.18, HBA 4, HBD 3, PSA 81.67, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)cc1F
InChIKey: YOTBBIUDEVRURG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.78, ALogP 2.82, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)c(Cl)c1
InChIKey: RMJVKZFRLDEYOS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2)cc1
InChIKey: WEZUWBUJRJCUNX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.8, ALogP 3.15, HBA 4, HBD 3, PSA 64.6, QED 0.59
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccccc2)C1=O
InChIKey: LNFNYVNCDUDQFX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.37, ALogP 2.41, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc3ncccc3c2)C1=O
InChIKey: RSKIXUXUCRJFFV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 3, PSA 94.56, QED 0.48
Compound (SMILES): C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C[C@@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-GOSISDBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): Nc1oc2ccccc2c(=O)c1/C=C1\COc2ccccc2C1=O
InChIKey: MKJSJENRIWYKKT-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.32, ALogP 3.03, HBA 5, HBD 1, PSA 82.53, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2ccc(F)cc2)c1.O=C(O)C(=O)O
InChIKey: FVBZOKZNHKLZQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2cccc(OC)c2)c1.O=C(O)C(=O)O
InChIKey: KDZDOHPBGPPMTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2ccc(OC)cc2)c1.O=C(O)C(=O)O
InChIKey: AVTNBSROSZRKGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2cccc(F)c2)c1.O=C(O)C(=O)O
InChIKey: WLSZBLQYISUJHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccc(F)cc2)c1.O=C(O)C(=O)O
InChIKey: WAALBIUSMUHHEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2cccc(OC)c2)c1.O=C(O)C(=O)O
InChIKey: NBBOTSKXYPNPPI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccc(OC)cc2)c1.O=C(O)C(=O)O
InChIKey: SYYCBLJKNMVSBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCNCC(=C)c1cccc(COc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: FXKOQEXIXRXQGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 277.37, ALogP 3.5, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): C#CCN(C)CCCC(=C)c1ccccc1.O=C(O)C(=O)O
InChIKey: CEXSNSLQNPPLKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 213.32, ALogP 3.05, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CCN(C)CC(=C)CCc1ccccc1.O=C(O)C(=O)O
InChIKey: FBJYEZJLJBCJFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 213.32, ALogP 2.74, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): C#CCN(C)CC(=C)Cc1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: AIDMJVDHFJSCJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 235.28, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): C=CCN(C)CC(=C)c1ccccc1.Cl
InChIKey: LKKQKIPPYBIZCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 187.29, ALogP 2.82, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): C#CCN(C)C/C(=C/F)c1ccccc1.O=C(O)C(=O)O
InChIKey: REALMJJWDUJAEL-ALUHPYBCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 203.26, ALogP 2.56, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: MTIUIONOSXWBPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 219.72, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: FBKHQAFQQFUPEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 219.72, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: AMUVYAQUXXWLQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.17, ALogP 3.03, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Br)cc1.Cl
InChIKey: PYKQNVNZZTYKHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 264.17, ALogP 3.03, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C#CCN(C)CC(=C)c1ccccc1F.Cl
InChIKey: OGSCYKWTSVGWSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: PFIXNTZXPYGWLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)cc1.Cl
InChIKey: IMQNKOHHICJYEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1ccccc1OC.Cl
InChIKey: SGMPHURIQULEOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: IJHSAMLNCJFFFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(OC)cc1.Cl
InChIKey: SHHBTPHBZYKVCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: RCDBYSLBVSMHDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCNC(C)C(=C)c1ccccc1
InChIKey: STUALFBOWSJNBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 185.27, ALogP 2.31, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): C#CCN(C)CC(=C)c1ccoc1.O=C(O)C(=O)O
InChIKey: OMZXPQCNGXKHFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 175.23, ALogP 1.86, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1cccs1.Cl
InChIKey: BEOBVKAPEKVAAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 191.3, ALogP 2.33, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CCN(C)CC(=C)c1ccsc1.O=C(O)C(=O)O
InChIKey: CJSYOAMYONOSMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 191.3, ALogP 2.33, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CCN(C)CC(=C)c1nccs1.O=C(O)C(=O)O
InChIKey: ZGTFTWNRFPFZDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 192.29, ALogP 1.72, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): C#CCNCC(=C)c1ccccc1.Cl
InChIKey: JHQZCWVLEOFVIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 171.24, ALogP 1.92, HBA 1, HBD 1, PSA 12.03, QED 0.54
Compound (SMILES): C#CCN(CC)CC(=C)c1ccccc1.O=C(O)C(=O)O
InChIKey: UGUZZNYWXKQWDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 199.3, ALogP 2.65, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CC(C)N(C)CC(=C)c1ccccc1.O=C(O)C(=O)O
InChIKey: INNPOPBIBCAVLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 199.3, ALogP 2.65, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C#CCN(C)CC(=C)c1ccccc1.Cl
InChIKey: XCBZPJYEYUMBFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 185.27, ALogP 2.26, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1ccccn1.O=C(O)C(=O)O
InChIKey: SONJAQUZGHQSGN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 186.26, ALogP 1.66, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): C#CCN(C)CC(=C)c1cccnc1.O=C(O)C(=O)O
InChIKey: ZHZVIIQVQXXVRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 186.26, ALogP 1.66, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): C#CCN(C)CC(=C)c1ccncc1.O=C(O)C(=O)O
InChIKey: NAWTXBVGONXEPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 186.26, ALogP 1.66, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): C#CCN(C)CC(=C)c1ccco1.O=C(O)C(=O)O
InChIKey: MGZIAFZDGAQSSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 175.23, ALogP 1.86, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(C)c(C)c1.O=C(O)C(=O)O
InChIKey: ZZWWGYKUFAQKIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 213.32, ALogP 2.88, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: LABZQJINYDQBKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 221.25, ALogP 2.54, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: CWUNVNVQJSBWPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 254.16, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(C)c1.O=C(O)C(=O)O
InChIKey: DGHVCKSHXVXMDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 217.29, ALogP 2.71, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)c(C)c1.O=C(O)C(=O)O
InChIKey: SVNMOKUVSACKEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 233.74, ALogP 3.23, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(Cl)c1.O=C(O)C(=O)O
InChIKey: YJBOQSCTVNRYFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 237.71, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: VOYATJRBIIBIOP-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.41, ALogP 4.53, HBA 5, HBD 1, PSA 68.53, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1ccn(Cc2ccc(F)cc2)c1
InChIKey: KAYFOLZMDVWTDQ-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.32, ALogP 2.86, HBA 5, HBD 1, PSA 68.53, QED 0.38
Compound (SMILES): CCOC(=O)/C(N)=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: APMAEWUJDOGRTI-MTJSOVHGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 392.43, ALogP 3.93, HBA 5, HBD 1, PSA 74.32, QED 0.38
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1
InChIKey: SLMSCVSOOLFHGL-MWIIGANGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 447.46, ALogP 4.49, HBA 6, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1
InChIKey: FKGPUWHLZAWVBY-UNMKBGRBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.44, ALogP 4.43, HBA 6, HBD 1, PSA 85.6, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1C
InChIKey: LZJIIZLXYZOXGI-IMPAYSPZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.36, ALogP 2.98, HBA 6, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: FMQUECSPXGHIFM-MWIIGANGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.45, ALogP 4.93, HBA 5, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccn(Cc2ccc(F)cc2)c1
InChIKey: ZKMYHGHXGIMCOF-ZMCAKAGVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.35, ALogP 3.26, HBA 5, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: DYFWELUUKCUMJF-WBSMNGCKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.45, ALogP 4.93, HBA 5, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: DMVPQCWNNLBMED-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.32, ALogP 2.86, HBA 5, HBD 1, PSA 68.53, QED 0.38
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: HVFNTCHQZALQNN-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 393.41, ALogP 4.53, HBA 5, HBD 1, PSA 68.53, QED 0.28
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: YHFZSBLTKCZTPX-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 365.36, ALogP 4.05, HBA 4, HBD 2, PSA 79.53, QED 0.39
Compound (SMILES): C/C(C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)=C(/O)C(=O)O
InChIKey: POVDXPVBOYSAGD-STZFKDTASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 379.39, ALogP 4.44, HBA 4, HBD 2, PSA 79.53, QED 0.38
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccn(Cc2ccc(F)cc2)c1
InChIKey: IFEXVYKQUYKHHL-AUWJEWJLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): N/C(=C\C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)C(=O)O
InChIKey: DFLZMXAKNICYGN-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.38, ALogP 3.45, HBA 4, HBD 2, PSA 85.32, QED 0.52
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1
InChIKey: VQPMBYHMQIXPFU-SNOGGGIRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 419.41, ALogP 4.02, HBA 5, HBD 2, PSA 96.6, QED 0.33
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1
InChIKey: DXHNHUQTOPCXAG-SNTPLNSLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.38, ALogP 3.96, HBA 5, HBD 2, PSA 96.6, QED 0.35
Compound (SMILES): Cn1cc(C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)/C=C(\O)C(=O)O
InChIKey: WVBDLMVFVGBPFD-NFYXESSLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.31, ALogP 2.5, HBA 5, HBD 2, PSA 96.6, QED 0.48
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: ZKXLYZRRHRYSKC-SNOGGGIRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 391.4, ALogP 4.45, HBA 4, HBD 2, PSA 79.53, QED 0.46
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccn(Cc2ccc(F)cc2)c1
InChIKey: NHXDRXCFWQTROP-PGODXZJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 315.3, ALogP 2.78, HBA 4, HBD 2, PSA 79.53, QED 0.63
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: IMCFPGQKZQAKLC-KJMLGPIDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.4, ALogP 4.45, HBA 4, HBD 2, PSA 79.53, QED 0.46
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: IKUFIINOCOGAOY-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.36, ALogP 4.05, HBA 4, HBD 2, PSA 79.53, QED 0.39
Compound (SMILES): O=C(/C=C(\O)c1nc[nH]n1)c1cccn1Cc1ccc(F)cc1
InChIKey: YWZSBKOZYMDNCK-NVNXTCNLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.3, ALogP 2.58, HBA 5, HBD 2, PSA 83.8, QED 0.43
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIKey: YSNZVJJMHLMICX-IGZKKZBOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 343.35, ALogP 3.26, HBA 5, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)c(F)c1
InChIKey: UYKLPKVIJHNFJX-XWCXEMTOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.34, ALogP 3.4, HBA 5, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): C1=C[C@H]2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@@H]2[C@H]3[C@@H]3CNC[C@@H]3[C@H]4[C@H]12
InChIKey: LWKNYZRPASAPGY-ADKSMTRFSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type Influenza A virus (A/udorn/1972(H3N2)) M2 channel expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 225.34, ALogP 1.62, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): C1C[C@H]2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@@H]2[C@H]3[C@@H]3CNC[C@@H]3[C@H]4[C@H]12
InChIKey: RXLHZSXVHCXNET-ADKSMTRFSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus (A/udorn/1972(H3N2)) M2 V27A mutant channel expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 227.35, ALogP 1.85, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): N=C(N)N1C[C@@H]2[C@H](C1)[C@@H]1[C@@H]3[C@H]4CC[C@H]5[C@@H]3[C@H]2[C@H]2[C@@H]5[C@@H]4[C@@H]12
InChIKey: XDBODLGBYWMBCF-ADKSMTRFSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus (A/udorn/1972(H3N2)) M2 V27A mutant channel expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 269.39, ALogP 1.45, HBA 1, HBD 2, PSA 53.11, QED 0.52
Compound (SMILES): N=C(N)N1C[C@@H]2[C@H](C1)[C@@H]1[C@@H]3[C@H]4C=C[C@H]5[C@@H]3[C@H]2[C@H]2[C@@H]5[C@@H]4[C@@H]12
InChIKey: ZINRACQXYLIISJ-ADKSMTRFSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type Influenza A virus (A/udorn/1972(H3N2)) M2 channel expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.38, ALogP 1.23, HBA 1, HBD 2, PSA 53.11, QED 0.39
Compound (SMILES): C1C2[C@@H]3[C@H]2[C@@H]2C1[C@H]3[C@@H]1CNC[C@@H]12
InChIKey: SHLGZFNGFOSBOS-JOGMWOLXSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type Influenza A virus (A/udorn/1972(H3N2)) M2 channel expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 161.25, ALogP 0.96, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): N=C(N)N1C[C@@H]2[C@H](C1)[C@H]1C3CC4[C@H]([C@H]41)[C@@H]32
InChIKey: LLAKYHIDVYWLPR-JOGMWOLXSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type Influenza A virus (A/udorn/1972(H3N2)) M2 channel expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 203.29, ALogP 0.57, HBA 1, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: DUXRBKWTYAMJCH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.3, ALogP 0.03, HBA 8, HBD 5, PSA 158.91, QED 0.33
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: CQHIVIIIAAJVRB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.41, ALogP -0.08, HBA 9, HBD 6, PSA 188.01, QED 0.17
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: FLBKQTSHSCEGFM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 426.44, ALogP 0.31, HBA 9, HBD 6, PSA 188.01, QED 0.16
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: LAPSXONRKCNPMH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.46, ALogP 0.7, HBA 9, HBD 6, PSA 188.01, QED 0.15
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: FDKBZGYHEWRDAU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 454.49, ALogP 1.09, HBA 9, HBD 6, PSA 188.01, QED 0.14
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: UMZXWCBRVCVILS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 468.52, ALogP 1.48, HBA 9, HBD 6, PSA 188.01, QED 0.13
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: QJGGEUHIPSSJGP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 482.55, ALogP 1.87, HBA 9, HBD 6, PSA 188.01, QED 0.12