lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc[nH]4)c3)ccc21
InChIKey: LDACHLNBCOVNBL-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.54, ALogP 6.19, HBA 6, HBD 2, PSA 80.65, QED 0.34
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: SCUGTCMSRMQNNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.53, ALogP 7.21, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: OGNWKFYJHNZTNC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: In Vitro Kinase Assay: Inhibition of kinase activity of Mnk1 and Mnk2a was assessed with the same assay system, using pre-activated GST-Mnk1 or GST-Mnk2a, respectively. The kinase reaction contains 30 μM substrate peptide, 20 μM ATP, 60 nM ligand and one of either 25 nM pre-activated Mnk1 or 2.5 nM pre-activated Mnk2a. The reaction buffer conditions are 16 mM HEPES/KOH pH 7.4, 8 mM MgCl2, 0.4 mM DTT, 0.08% (w/v) bovine serum albumin (BSA, Sigma, Germany, cat. no. A3059), 0.008% (w/v) Pluronic F127 (Sigma, Germany, cat. no. P2443), 3% (v/v) DMSO (Applichem, Germany, cat. no. A3006). The kinase reaction is at 30° C. for 40 min. The kinase reaction is terminated by addition of 0.67 reaction volumes of 1 μM antibody in 20 mM HEPES/KOH pH 7.4, 50 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, Sigma, Germany, cat. no. E5134), 0.5 mM DTT, 0.05% (w/v) polyoxyethylene-sorbitan monolaureate (Tween 20, Sigma, Germany, cat. no. P7949). After 1 h equilibration time at room temperature, samples are subjected to fluorescence polarization measurement. The fluorescence polarization readout was generated on an Analyst AD multimode reader (Molecular Devices, Sunnyvale, Calif., USA) equipped with a DLRP650 dichroic mirror (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF2035), a 630AF50 band pass filter (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF1069) on the excitation and a 695AF55 band pass filter on the emission side (Omega Opticals, Brattleboro, Vt., USA, cat. no. XF3076).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.43, ALogP 4.46, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OFWFFDCOBHXZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 15 secs over 20 mins by spectrophotometric analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)coc2n1
InChIKey: TUFOXZXSKHTTLC-NSHDSACASA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 15 secs over 20 mins by spectrophotometric analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 447.47, ALogP 1.67, HBA 9, HBD 5, PSA 194.66, QED 0.3
Compound (SMILES): Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: RMEHPWHLFJJYTB-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 15 secs over 20 mins by spectrophotometric analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)coc2n1
InChIKey: YSCGOYFEYRSGDL-LBPRGKRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 15 secs over 20 mins by spectrophotometric analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 447.47, ALogP 1.67, HBA 9, HBD 5, PSA 194.66, QED 0.3
Compound (SMILES): CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: XHMWOYOVGULXFN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 1.49, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
InChIKey: DBNDIIUELFNMBG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MJTPRNMULDHJJJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 434.3, ALogP 5.78, HBA 4, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: BGHFCXDUPAVIJR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 440.33, ALogP 5.84, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: CGWDFIYFJPIFIK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.42, ALogP 6.72, HBA 5, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MOEODMGOTIIAHE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 435.28, ALogP 5.83, HBA 4, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: PUIMLXYJXGFFNV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.31, ALogP 5.89, HBA 5, HBD 2, PSA 76.14, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: GDCAJIUCFRKHLA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 495.4, ALogP 6.77, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1
InChIKey: GMTAOJMPNXLKJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by FRET method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.51, ALogP 3.59, HBA 7, HBD 1, PSA 79, QED 0.84
Compound (SMILES): CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-DZZRGNEZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells by AlphaScreen cAMP assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1646.87
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: SCUGTCMSRMQNNQ-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 506.53, ALogP 7.21, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OFWFFDCOBHXZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: XHMWOYOVGULXFN-UHFFFAOYSA-N
Target: Catalase (SINGLE PROTEIN), Homo sapiens
UniProt: P04040
Assay: Inhibition of catalase (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 1.49, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
InChIKey: DBNDIIUELFNMBG-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human PDE8A1 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MJTPRNMULDHJJJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.3, ALogP 5.78, HBA 4, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: BGHFCXDUPAVIJR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.33, ALogP 5.84, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: CGWDFIYFJPIFIK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.42, ALogP 6.72, HBA 5, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MOEODMGOTIIAHE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.28, ALogP 5.83, HBA 4, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: PUIMLXYJXGFFNV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.31, ALogP 5.89, HBA 5, HBD 2, PSA 76.14, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: GDCAJIUCFRKHLA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) by radiometric protein kinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.4, ALogP 6.77, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1
InChIKey: GMTAOJMPNXLKJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin) by FRET method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 3.59, HBA 7, HBD 1, PSA 79, QED 0.84
Compound (SMILES): CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-DZZRGNEZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells by AlphaScreen cAMP assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1646.87
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 45 mins by methylene blue reagent based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OFWFFDCOBHXZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT4 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: XHMWOYOVGULXFN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.45, ALogP 1.49, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
InChIKey: DBNDIIUELFNMBG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A2 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1
InChIKey: GMTAOJMPNXLKJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of MLK2 (unknown origin) by FRET method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 3.59, HBA 7, HBD 1, PSA 79, QED 0.84
Compound (SMILES): CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-DZZRGNEZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin 1 receptor expressed in HEK293 cells by AlphaScreen cAMP assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 1646.87
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Electrochemiluminescence (ECL)-Based Immunoassay: To measure γ-secretase activity, membranes were incubated at 37° C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDTA. At the end of the incubation, Aβ 40 and Aβ 42 were measured using an electrochemiluminescence (ECL)-based immunoassay. Aβ 40 was identified with antibody pairs TAG-G2-10 and biotin-W02, while Aβ 42 was identified with TAG-G2-11 and biotin-4G8. The ECL signal was measured using an ECL-M8 instrument (IGEN International, Inc.) according to the manufacturer's instructions.
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
InChIKey: DBNDIIUELFNMBG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1
InChIKey: GMTAOJMPNXLKJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) by FRET method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 3.59, HBA 7, HBD 1, PSA 79, QED 0.84
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
InChIKey: DBNDIIUELFNMBG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human PDE11A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: TDO Coupled Biochemical Assays: In two separate assays, 2.5 μg/μl of human TDO protein was pre-incubated for 10 minutes at RT with test compounds 680C91 and LM10 in the presence of 50 mM KH2PO4, pH 7.0, 0.5 mM EDTA, 0.5 mM EGTA, 0.05% Triton X-100, 20 mM ascorbate, 500 U/ml catalase, 10 μM methylene blue at RT in a 384 well plate. 0.05 μg/μl kynurenine formamidase (drosophila) and 330 μM L-tryptophan were added and the assays were incubated at room temperature (RT) for 17 min. Assays were stopped and the level of kynurenine was determined by incubation with Ehrlich's reagent to a final concentration of 1.33% at RT for 5 min. Fluorescence intensity was read at 475 nm/530 nm.
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): Fc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: OHKBIDDJISYEHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from human aplha3beta4 nAChR expressed in HEK293 cells pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 269.32, ALogP 2.44, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)CC(CC(=O)O)c3ccccc3)cc2)cc1
InChIKey: DWTHRMNDSBMPGY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.45, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
InChIKey: MIVAIVGHLJQVIT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 444.31, ALogP 6.37, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cc1ccc(C(CC(=O)O)CC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIKey: WOTDIFKPTDYJBL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.9, ALogP 6.03, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): COc1ccc(C(CC(=O)O)CC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIKey: BLLBYMIHMOZYPS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 439.9, ALogP 5.73, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIKey: AAPFKAWUMADDPS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.42, ALogP 4.97, HBA 5, HBD 2, PSA 118.77, QED 0.37
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: CXDHLMPYQMURSA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.9, ALogP 5.51, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(OCc2ccccc2F)cc1)c1ccccc1
InChIKey: FEVHHJGFOBPUMV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.44, ALogP 4.99, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: JLCBJMBPUIZUBE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.51, ALogP 6.01, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(OCC2CCCCC2)cc1)c1ccccc1
InChIKey: VEFCOVSSSNYNOG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.5, ALogP 5.23, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): NS(=O)(=O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: HTYFLNATYJZNKA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.94, ALogP 4.53, HBA 4, HBD 2, PSA 98.49, QED 0.53
Compound (SMILES): NS(=O)(=O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: DMSCAHDPEYGXKR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.39, ALogP 5.19, HBA 4, HBD 2, PSA 98.49, QED 0.46
Compound (SMILES): C[C@H]1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: CDJDNJYXUJBYJD-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 347.85, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Ic1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: QSDMHOAEIDKWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 3046 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.12, ALogP 2.7, HBA 4, HBD 2, PSA 66.49, QED 0.71