lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CO[C@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-XYJFISCASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)C)cc1)NC2(C)C
InChIKey: OFGLINJVHQFFRW-QRVBRYPASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 283.46, ALogP 5.21, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 22450 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCN2CCNCC2)cn3C)cc1C
InChIKey: VAPFVINNTWFRHH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full-length N-terminal GST-tagged human CDK9 (1 to 372 residues) /His-tagged Cyclin T1 (1 to 726 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 21690 nM (pChEMBL 4.659999847412109)
Descriptors: MW 419.57, ALogP 3.04, HBA 5, HBD 3, PSA 61.33, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: AZIPKRAMGTUALB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 474.51, ALogP 2.55, HBA 8, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 4332 nM (pChEMBL 5.360000133514404)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15822
Assay: Displacement of [3H]-epibatidine from human alpha2beta4 nAChR
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCCNC1
InChIKey: PFMZZSWRMJKBOJ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(NCC4(F)CCNCC4)nc4ccsc34)c[nH]c12
InChIKey: PSSXVHVJRWQMQR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.52, ALogP 4.59, HBA 6, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): COc1ccc2c(c1)CNc1nc(nc3c(C(C)C)cnn13)NCC1(CCCC2)CCNCC1
InChIKey: BEVXSDJPFKYUES-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.63, ALogP 4.38, HBA 8, HBD 3, PSA 88.4, QED 0.52
Compound (SMILES): Cc1ccc2c(n1)OCCCCCC1(CCNCC1)CNc1nc(n3ncc(C(C)C)c3n1)NC2
InChIKey: CWZJJLMGMPZMDY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.65, ALogP 4.3, HBA 9, HBD 3, PSA 101.29, QED 0.48
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Cl)c(O)c(C)c3O[C@@H]21
InChIKey: VQZYEPBJLBYROP-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.8, ALogP 2.2, HBA 7, HBD 2, PSA 102.29, QED 0.72
Compound (SMILES): CO[C@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-XYJFISCASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: GDZVTFLLGJNTRE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): NCC(c1c[nH]c2ccccc12)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: XSYKKVGKKRLWNG-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.5, ALogP 3.99, HBA 4, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CC(F)(F)C2)c1
InChIKey: JWHJRYPMAPELPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 408.41, ALogP 4.38, HBA 4, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCC(N)CC1
InChIKey: VLRLWSUMWAJLDF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.53, ALogP 2.74, HBA 9, HBD 3, PSA 127.98, QED 0.41
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1cccc(CCc2ccccc2)c1
InChIKey: SKMKKZBAQDCMGV-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 399.54, ALogP 5.16, HBA 2, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: NAUMQOWVCNOPGB-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 547.41, ALogP 5.54, HBA 7, HBD 1, PSA 85.81, QED 0.31
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5c(F)cccc5OC[C@@H]4C3)c(C#N)nnc12
InChIKey: WXVYORSFYSHIOF-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.4, ALogP 2.88, HBA 7, HBD 0, PSA 74.51, QED 0.64
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(O/N=C3\CCc4ccccc43)cc2)cc1
InChIKey: VELDMZBTINAQKC-GJZCOSEASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 367.45, ALogP 5.62, HBA 3, HBD 0, PSA 38.66, QED 0.33
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c4c3OCO4)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
InChIKey: WXJSHBZZQMZOFB-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 653.07, ALogP 2.31, HBA 12, HBD 3, PSA 170.07, QED 0.26
Compound (SMILES): Nc1nc(C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cs1
InChIKey: VENRDHOMCDRNAK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HTT (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.32, ALogP 1.98, HBA 6, HBD 2, PSA 91.81, QED 0.82
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2c1COC2
InChIKey: NXWBHECFJJKVHJ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV-1 reverse transcriptase assessed as dissociation constant by SPR analysis
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.44, ALogP 5.21, HBA 7, HBD 1, PSA 103.85, QED 0.56
Compound (SMILES): O=C(Nc1cnccc1N1CCCCC1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: GHFQRLZWDHJYKZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 398.47, ALogP 4.03, HBA 6, HBD 1, PSA 75.42, QED 0.56
Compound (SMILES): CCCCNc1nc(N)nnc1OCCCc1ccccc1
InChIKey: NMFTUYVBADJDMG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 301.39, ALogP 2.68, HBA 6, HBD 2, PSA 85.95, QED 0.69
Compound (SMILES): NCCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: ZDFAGRMEOOJZOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 465.97, ALogP 5.82, HBA 4, HBD 2, PSA 67.59, QED 0.46
Compound (SMILES): COc1ccc(NCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
InChIKey: VLFDRAKHPQYJGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha assessed as dissociation constant measured for 300 secs by SPR analysis
Measurement: Kd = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.34, ALogP 5.1, HBA 5, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(N)=O
InChIKey: IOIVYVYLDQJIMW-ONFFMKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 457.51, ALogP -1.67, HBA 8, HBD 5, PSA 203.27, QED 0.18
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)COCc2ccccc2)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: AUKHIPFGNWIPOL-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 653.78, ALogP 9.83, HBA 8, HBD 0, PSA 93.18, QED 0.16
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCCc3c[nH]c4ccccc34)ncn2)c1
InChIKey: CRNDUXDLRREQFG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.89, ALogP 4.58, HBA 5, HBD 3, PSA 91.93, QED 0.36
Compound (SMILES): CN(Cc1cccc(F)c1)c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)CC3)c2n1
InChIKey: STWHXHVYDHMYLA-QAQDUYKDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.45, ALogP 2.54, HBA 6, HBD 2, PSA 82.76, QED 0.69
Compound (SMILES): O=c1[nH]cnc2cc(C[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)[nH]c12
InChIKey: VVUQPFUDMPPWDM-GISOBZBCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 280.28, ALogP -2.15, HBA 6, HBD 6, PSA 134.26, QED 0.38
Compound (SMILES): O=C(NC1CCS(=O)(=O)c2ccccc21)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: BZJMLHGDSZDRAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 530.44, ALogP 5.16, HBA 8, HBD 1, PSA 119.27, QED 0.36
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](NC(=O)[C@@H](N)CC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: AISBTIUEPZHQAN-YFHIRCARSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of GluN1/GluN2B NMDA receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 3.71, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC1(COCCCP(=O)(O)O)CC1)OC(=O)CCCCCCCCCCC
InChIKey: MOJCWSMGIRIAQB-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 751.02, ALogP 7.58, HBA 9, HBD 4, PSA 174.48, QED 0.03
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](c1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YAFQLZMQEDRPBL-RIWJMWRJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 529.66 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.5, ALogP 5.26, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CSc1c(C#N)c(=O)c2ccc(F)cc2n1-c1c(Cl)cccc1Cl
InChIKey: AWQZXHDLUBADMM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.24, ALogP 5.03, HBA 4, HBD 0, PSA 45.79, QED 0.59
Compound (SMILES): CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: FEACLLHVUMUKOS-ACHIHNKUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiroperidol from rat D2L receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 540.79, ALogP 6.72, HBA 4, HBD 2, PSA 46.94, QED 0.27
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC[C@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]6O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]8O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]8OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]7OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]6O[SH](=O)(O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]
InChIKey: JYPGQMHMQOEVAP-OBIJOHITSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin) using fondaparinux as substrate incubated for 18 hrs by fluorescence plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2080.09
Compound (SMILES): O=C(NCc1ccco1)Nc1c[nH]c2cccnc2c1=O
InChIKey: KZIXSBJABRBDBO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.27, ALogP 1.84, HBA 4, HBD 3, PSA 100.02, QED 0.68
Compound (SMILES): Cc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: SMRIAXWJDJOGQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha incubated for 22 to 24 hrs by luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.38, ALogP 6.13, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc([123I])cc2)nc2ccc(Cl)cn12
InChIKey: WQISPHJSIWLWMR-PIRNEEEYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat brain cortex mitochondrial membrane incubated for 60 mins by liquid scintillation spectrometer method
Measurement: Kd = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 467.74, ALogP 4.67, HBA 3, HBD 0, PSA 37.61, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(-c3ccccc3C(=O)O)cc2)C1=O
InChIKey: BAZAVTMVHBXIDH-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.47, ALogP 5.39, HBA 3, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)cc1
InChIKey: JGQOMJGZCRMYPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.47, ALogP 4.97, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QSUSOTUHCHGTAN-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 613.58, ALogP 3.41, HBA 7, HBD 2, PSA 105.9, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(C)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: CGWRGCGZPRWFTG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 560.66, ALogP 5.02, HBA 6, HBD 3, PSA 115.88, QED 0.24
Compound (SMILES): CC(C)n1nc(N2CC(C(C)(C)O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: NSIQQHYATFPGEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human NCI-H292 cells harboring harboring wild type EGFR preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 537.65, ALogP 2.96, HBA 12, HBD 2, PSA 143.95, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(C=O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: GUJSHAHJIQWGNF-AFTVQHQSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 28313.92 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.4, ALogP 3.42, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): N[C@@H](C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: KPDVUADRCLFCSE-HSZRJFAPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 451.36, ALogP 5.16, HBA 4, HBD 2, PSA 72.94, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: RNLOEYVMCLFNOF-DKWPCZOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1093.36
Compound (SMILES): O=c1c(Cl)c(COc2cccc(Cl)c2C2CC2)[nH]c2nc(-c3ccccc3)nn12
InChIKey: HGXDDSUVIVWHNN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli assessed as degree of fluorescent shift by temperature-dependent fluorescence thermal shift assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 427.29, ALogP 4.85, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: RAPSCYKJXSCUQW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.38, ALogP 5.01, HBA 7, HBD 1, PSA 89.02, QED 0.58
Compound (SMILES): Cc1cccc(CN2CC=C(/C=C/c3ccc4cccc(O)c4n3)CC2)c1.Cl
InChIKey: SEEQRYIQIULVPA-VRTOBVRTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.47, ALogP 5.09, HBA 3, HBD 1, PSA 36.36, QED 0.71
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2C
InChIKey: WXLMADXQJQWUIQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 224.27, ALogP 2.34, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NNC(=O)CC#N)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LAZXOKRZXFPFEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.87, ALogP 2.9, HBA 6, HBD 2, PSA 113.22, QED 0.59
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NBYYOOSZONDKJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CO[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)NCCSSCCNC(C)=O)=C[C@@H](O)[C@H]1O)C(N)=O
InChIKey: HZSBMSLOIQDFIX-AFGQFFKVSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 649.7, ALogP -3.07, HBA 15, HBD 6, PSA 242.76, QED 0.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)C[C@@H](N)Cc1ccc(-c2cn(C3CC3)nn2)cc1
InChIKey: LZXIECDKKLQNAO-WMZOPIPTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.45, ALogP 2.05, HBA 6, HBD 1, PSA 100.83, QED 0.85
Compound (SMILES): Cn1cc(C2C(=O)NC(=O)C2c2coc3ccccc23)c2cc(Br)ccc21
InChIKey: WHVRTQMRXJDGHQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.27, ALogP 4.21, HBA 4, HBD 1, PSA 64.24, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
InChIKey: GKBULVNTEXLKJY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 459.48, ALogP 3.54, HBA 6, HBD 2, PSA 118.48, QED 0.44
Compound (SMILES): O=C(O)CNC(=O)c1cc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cs1
InChIKey: DSHRRKNYAPZCBE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 408.5, ALogP 2.13, HBA 5, HBD 2, PSA 103.78, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XKYGLTFDOKHPCQ-VNIGXCIGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease using Pyr-RTKR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 828.91, ALogP 4.5, HBA 10, HBD 10, PSA 281.88, QED 0.02
Compound (SMILES): CC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: ZEXDNISTZUFZER-AWEZNQCLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 376.51, ALogP 2.54, HBA 7, HBD 2, PSA 102.06, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: BLYZMEHXTVMJQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.28, ALogP 5.18, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=S)Nc3ccc(Cl)cc3)SC2)cc1
InChIKey: ULDCJAABQMYJGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.92, ALogP 4.44, HBA 4, HBD 2, PSA 48.78, QED 0.76
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)C(=O)NC2=S)cc1
InChIKey: ALOIVXCOXIBKFU-XICJKMHVSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.45, ALogP 3.47, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c(O)c(Cc2c(O)c(C(=O)CCC)c(O)c(C(C)C3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c2O)c1O
InChIKey: SUDRHPJMZYKDRM-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus USA 300 SrtA expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-QALPETGEE-Edans as substrate incubated for 1 hr by FRET assay
Measurement: IC50 = 24170 nM (pChEMBL 4.619999885559082)
Descriptors: MW 834.87, ALogP 6.77, HBA 16, HBD 10, PSA 304.72, QED 0.07
Compound (SMILES): COc1ncc(Nc2ncnc3c2cnn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: YBUIVHTUHPZOGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.84, ALogP 4.23, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): COc1ccc(CN(C)CCCCCCCCCCCCn2cc(C=O)c3cc(OC)ccc32)cc1
InChIKey: PVQHHKRPWIYTFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 79910 nM (pChEMBL 4.099999904632568)
Descriptors: MW 492.7, ALogP 7.5, HBA 5, HBD 0, PSA 43.7, QED 0.14
Compound (SMILES): Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1ccccc1
InChIKey: BGWSCKXNHVXXJI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 384.48, ALogP 4.43, HBA 5, HBD 3, PSA 70.07, QED 0.41
Compound (SMILES): Cc1cccc(OCc2cn(CCCC[C@@H]3NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCNC(=O)c4cnc(N5CCOCC5)c(N)c4)NC(=O)[C@H](CCCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCNC(=O)c4cccc(Oc5ccccc5)c4)NC(=O)[C@H](C)NC3=O)nn2)n1
InChIKey: NHJYHLHLAUSMRR-GHGQQIAASA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1927.18
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1
InChIKey: OTZJJKIQHLSTBH-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 302.38, ALogP 4.33, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): C[C@@H](Nc1ncnc2c1cc(C1CCN(C(=O)C3CCN(C)CC3)CC1)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
InChIKey: DXQAJKQSSNSMQS-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.65, ALogP 4.15, HBA 8, HBD 2, PSA 109.38, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: NAFGFZPKKDOIBX-UZXRVZLOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 (1 to 118 residues) assessed as inhibition constant using FAM-tagged p-53 based peptide as substrate by fluorescence polarization based assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 595.5, ALogP 5.78, HBA 4, HBD 4, PSA 99.33, QED 0.31
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: NYFCTSGIAUTTNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1003 nM (pChEMBL 6)
Descriptors: MW 422.6, ALogP 3.45, HBA 5, HBD 0, PSA 39.15, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nncc(-n3c(C)nc4ccccc43)n2)cc1
InChIKey: NLACEECLLIGOSO-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.37, ALogP 3.57, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(NC4CCCCC4N)nn23)c(C(N)=O)n1.O=C(O)C(F)(F)F
InChIKey: QWHVTNKYCLQKDQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human GST-tagged IRAK4 incubated for 30 mins in presence of ATP by fluorescent polarization assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 397.44, ALogP 0.5, HBA 9, HBD 4, PSA 158.25, QED 0.49
Compound (SMILES): O=C(c1ccccc1-c1ccncn1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: LBNCVBUEKSBVDH-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 373.46, ALogP 3.35, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1
InChIKey: XIXROAFRMXZTIX-YCRREMRBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.33, ALogP 3.26, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1S(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: NEUJCAPQABFKCJ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of His-tagged recombinant PGAM1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in absorbance from oxidation of NADH in presence of LDH, pyruvate kinase M1 and NADH by microplate reader assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.43, ALogP 2.6, HBA 8, HBD 3, PSA 147.07, QED 0.24
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: WOBLPQMIMKNCIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 485.59, ALogP 3.52, HBA 9, HBD 3, PSA 109.89, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2nc(Cl)cc(Nc3cc[nH]n3)n2)cc1
InChIKey: QZCHZQWSRFWSCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.79, ALogP 2.04, HBA 7, HBD 3, PSA 135.88, QED 0.59
Compound (SMILES): COc1cc2c(c3c1CCC(c1ccccc1)O3)C1C3C(c4ccc(O)c(C)c4OC)C(C(O)(OC)c4ccccc4)C14C(C=CC(=O)C4OC)OC3(c1ccccc1)O2
InChIKey: GXFGIHDYQVAVDS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase activity assessed as reduction in superoxide anion generation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 808.92, ALogP 8.17, HBA 10, HBD 2, PSA 122.14, QED 0.14
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RXBCHBPXBVZVRM-ICWGOCJFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 877.1, ALogP 5.78, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc2ccccc2n2nnnc12
InChIKey: HBSPNNFSDCBCEH-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 incubated for 2 hrs by ELISA analysis
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 390.41, ALogP 3.65, HBA 7, HBD 1, PSA 102.12, QED 0.47
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c2cc(Cl)c(Cn3ccnc3)cc21
InChIKey: ZOPIRNCCIKRQLW-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.96, ALogP 4.13, HBA 5, HBD 0, PSA 82.23, QED 0.57
Compound (SMILES): CCCCNc1cc(C(=O)N2N=C(C)CC2=O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: QODFJZZIUCBIKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.51, ALogP 3.09, HBA 7, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): O=c1c(O)c(-c2ccc(F)cc2)oc2cc(F)c(I)cc12
InChIKey: ZGOGMVHNWUBZGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 400.12, ALogP 4.05, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): CCCOP(=O)(OCCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCCC)OCCC
InChIKey: MUKIUDAJIJSGKF-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 547.65, ALogP 8.64, HBA 7, HBD 0, PSA 83.95, QED 0.19
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C(=O)CCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: CUAODBBIXBASDM-JELDOXETSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 21978.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.81