lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: ZDSYONDWGBGPTQ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.47, ALogP 4.2, HBA 4, HBD 1, PSA 57.94, QED 0.75
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)c(C)c1
InChIKey: KFENMGUQUZZDFY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 253.31, ALogP 3.77, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4cc(C)ncn4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl
InChIKey: WAKVEHCFMGIOLJ-TZYYSAMKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 616.64, ALogP 7.76, HBA 4, HBD 1, PSA 61.36, QED 0.29
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N)C(C)C
InChIKey: PRKRCMZHFKTMTR-ZDUAJTHTSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1006.35
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: ZAJRLIWINRGNKY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.6, ALogP 5.34, HBA 7, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)c2ccccc2Cl)c(-c2cccc(C(F)(F)F)c2)c1
InChIKey: QVMQHDGGAVIKDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.78, ALogP 5.84, HBA 2, HBD 1, PSA 43.09, QED 0.46
Compound (SMILES): C[C@@H](Nc1nc(NC(C(F)(F)F)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: VTJODCQTJUKOPV-RXMQYKEDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 468.71, ALogP 4.85, HBA 6, HBD 2, PSA 75.62, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: DJEXENNUHMGVHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 149.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 486.44, ALogP 5, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1ccnn1C
InChIKey: PUYDWKVPKVVVFY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 305.34, ALogP 4.33, HBA 5, HBD 0, PSA 53.08, QED 0.57
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCc4cc(F)ccc43)cn2)c1
InChIKey: VBYNYZPZKXJUEM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 352.37, ALogP 2.85, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LAGYTFPAISIXPZ-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,d-Phe7]-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 677.21, ALogP 2.21, HBA 6, HBD 7, PSA 203.96, QED 0.09
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(C(F)(F)F)c1
InChIKey: ZQARVLMZLATKQJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.22, ALogP 2.99, HBA 2, HBD 2, PSA 54.7, QED 0.81
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: TZKFRDJJAGMBLQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.42, ALogP 5.54, HBA 6, HBD 2, PSA 75.62, QED 0.55
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(C2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: LCGPTLVHGJYCAG-YBQSVFPOSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by biochemical assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 408.46, ALogP 4.16, HBA 4, HBD 1, PSA 76.13, QED 0.52
Compound (SMILES): C#Cc1cccc2c(OC(=O)[C@H]3[C@@H](c4ccccc4)[C@H](C(=O)O)[C@@H]3c3ccccc3)cccc12
InChIKey: FUPGSWJNOVXUBI-LJWNLINESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 446.5, ALogP 5.62, HBA 3, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(CNC(C)=O)CC3
InChIKey: VABVTFAPCKMYHN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): c1cc(-c2cc3ccccc3[nH]2)cc(N2CCC(NCCN3CCNCC3)CC2)c1
InChIKey: ROYDKMJOULOBOW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 403.57, ALogP 3.3, HBA 4, HBD 3, PSA 46.33, QED 0.59
Compound (SMILES): CC(=S)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1S
InChIKey: BTAPKHIQWNNEBT-KJWHEZOQSA-N
Target: Peptidoglycan-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
UniProt: Q8DP63
Assay: Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid using compound pre-incubated with 1Eq DTT and using acetoxymethyl-4-methylumbelliferone as substrate measured at 5 min intervals over 60 mins in presence of ZnCl2 by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.47, ALogP 0.89, HBA 6, HBD 4, PSA 70.95, QED 0.47
Compound (SMILES): CCCc1n[nH]c2c1C(c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: ZQMXYQPNRZDYON-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.33, ALogP 2.49, HBA 6, HBD 2, PSA 130.86, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: UHIATTPJELZACS-JFZIVLOISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 2953 nM (pChEMBL 5.53000020980835)
Descriptors: MW 474.6, ALogP 2.99, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): CNc1ncc(C(=O)OC(C)C)c2nc(-c3ccco3)nn12
InChIKey: LPCDJQHFMKVKPZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 301.31, ALogP 1.99, HBA 8, HBD 1, PSA 94.55, QED 0.74
Compound (SMILES): Nc1nc2oc3ccc(C4CCSCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: XVFXLPHBPBGJMX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.4, ALogP 3.23, HBA 6, HBD 2, PSA 106.42, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-ITADJZSCSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 749.86, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PSBQMJTVYDALRQ-PQMKOXKCSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of recombinant human HSF1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in HSF1 trimer-5-fluorescein labeled HSE interaction preincubated of protein with DNA tracer up to 24 hrs followed by compound addition and measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1857.98
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: MELSRRGMGZRJFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.52, ALogP 4.3, HBA 7, HBD 0, PSA 89.06, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N(C)c3ccccc3)cc2)cc1
InChIKey: GSDTZGJDQDTFBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.61, ALogP 4.6, HBA 4, HBD 1, PSA 83.55, QED 0.51
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: WPOYFQFVGWXOSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 591.14, ALogP 5.87, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(F)ccn3)cc2)cc1
InChIKey: DZNYPAHRQMSYIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 483.57, ALogP 4.11, HBA 5, HBD 2, PSA 105.23, QED 0.5
Compound (SMILES): CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: HDOKJCNJHOXSDX-ZZIIXHQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 expressed crude membranes after 90 mins by liquid scintillation counting method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.58, ALogP 7.78, HBA 4, HBD 3, PSA 73.05, QED 0.12
Compound (SMILES): CCOC(=O)C(C(=O)OCC)=C1C(=O)Nc2ccccc21
InChIKey: LBKJPPYCDSYSAC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 289.29, ALogP 1.52, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1
InChIKey: JFIFBWVNHLXJFY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells incubated for 6 hrs by LC-MS/MS analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 449.68, ALogP 1.92, HBA 4, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIKey: KIUMBSMJLUNPQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 3406.2 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.44, ALogP 3.03, HBA 4, HBD 4, PSA 121.52, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: IYKIQDXPWYJSPM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.62, ALogP 5.49, HBA 6, HBD 3, PSA 114.93, QED 0.18
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3C[C@@H](C)O[C@@H](C)C3)n2)C[C@H](C)O1
InChIKey: QPGPHZZWCIESIO-KPWCQOOUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 15364 nM (pChEMBL 4.809999942779541)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CCC(N)CC2)cn1
InChIKey: GFCYSWOAOCSVFR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.59, ALogP 4.9, HBA 8, HBD 3, PSA 121.95, QED 0.33
Compound (SMILES): CCCCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: GXXKVPHAUCULSM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.46, ALogP 3.76, HBA 8, HBD 3, PSA 160.32, QED 0.31
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccccc2)c1
InChIKey: VKFJKKSXESRXRY-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 4.53, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)cc4F)c(N)oc23)ccn1
InChIKey: GUKBTRRJECUTIY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 352.34, ALogP 4.8, HBA 5, HBD 2, PSA 76.97, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)NC(c3ccccc3)c3ccccc3)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: MWOWEAQGGNMMNY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity by [alpha-32P]ATP based assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.61, ALogP 5.53, HBA 9, HBD 2, PSA 115.81, QED 0.22
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccccc3)cc2)n(CCC)c1=O
InChIKey: SLOCEKSXBYIFCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 558.68, ALogP 3.33, HBA 9, HBD 1, PSA 103.39, QED 0.29
Compound (SMILES): CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(-c3ccc(F)c(F)c3F)cccc21
InChIKey: AIUHLNFYFFLWQE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 577.6, ALogP 7, HBA 5, HBD 1, PSA 75.01, QED 0.25
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3nccc(C(F)(F)F)n3)n2)C1
InChIKey: FPHDGFLOXFTVGJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.32, ALogP 3.77, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1C(F)(F)F
InChIKey: IDMDQNLKWPITHX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 307.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.39, ALogP 4.47, HBA 6, HBD 2, PSA 78.85, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)c2c1
InChIKey: SRCCZHZOKZJHOK-IGMOWHQGSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding affinity to N-terminal His tagged EphA3 LBD (unknown origin) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 807.35, ALogP 3.99, HBA 8, HBD 8, PSA 216.35, QED 0.06
Compound (SMILES): Oc1ccc(-c2c[se]cc2-c2ccc(OCCN3CCCC3)cc2Cl)c(Cl)c1
InChIKey: LKWWCBDFRMAKGZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 481.28
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: VHAGVGJZJPELPW-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 2.61, HBA 7, HBD 2, PSA 93.55, QED 0.53
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccc(F)cc2)CC12CC2
InChIKey: BMUSWQPRPCCJGZ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 3.23, HBA 4, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccccn2)cc1
InChIKey: FEXBSEPZQCEBSG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 4.64, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Cc1nn(C(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1Cl
InChIKey: RFAYOJJBVSPOFY-GFCCVEGCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.85, ALogP 4.8, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3cc(C)nc(C)c3)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: ZVPYBHOJLDBTNN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 526.95, ALogP 7.16, HBA 7, HBD 1, PSA 106.79, QED 0.28
Compound (SMILES): CN(c1ccccc1)c1c(N)sc2ccccc12.Cl
InChIKey: BUMADDMNQRPNAD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 254.36, ALogP 4.25, HBA 3, HBD 1, PSA 29.26, QED 0.74
Compound (SMILES): NC(=O)c1cnc2c(N[C@H]3C[C@H]3F)cc(Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)nn12
InChIKey: UMHAGOZMLWBAGB-SJORKVTESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 488.42, ALogP 4.92, HBA 6, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): COc1ccc2cc(C(C)c3n[nH]c(=S)n3/N=C/c3cccc(Br)c3)ccc2c1
InChIKey: SBKOJJJDLUQJCV-ZMOGYAJESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.39, ALogP 5.9, HBA 5, HBD 1, PSA 55.2, QED 0.29
Compound (SMILES): Cl.N#Cc1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: AWTWYYASYTZOIT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 391.48, ALogP 3.32, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: JFQGPWJJYPFSFY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 176.7 nM (pChEMBL 6.75)
Descriptors: MW 699.76, ALogP 6.95, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCc2ccco2)c(O)c([N+](=O)[O-])c1
InChIKey: XIEOWAXTWJTGQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.32, ALogP 0.86, HBA 7, HBD 4, PSA 177.8, QED 0.35
Compound (SMILES): CC1(C)CC=C(c2nc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: GGEATUMQMQSXHF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 436.52, ALogP 2.56, HBA 6, HBD 4, PSA 143.79, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(C[Te]c3ccccc3)[se]2)cc1
InChIKey: XIBJCSLHJGQWSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 504.93
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: GBJGKLFCQPGCIM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 471.35, ALogP 4.02, HBA 7, HBD 0, PSA 79.77, QED 0.45
Compound (SMILES): CCC(Nc1nc(NC(CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: SDUBFPITPDQUSW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.8, ALogP 5.09, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccc(F)cc21
InChIKey: BPXYZDDEDSSAJT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 416.47, ALogP 3.35, HBA 5, HBD 1, PSA 75.68, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1
InChIKey: GOMGSGWMVHCJSA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 468.37, ALogP 4.43, HBA 8, HBD 2, PSA 104.34, QED 0.53
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: KWFBNXKZPFTQGK-SNAWJCMRSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.01, ALogP 5.63, HBA 6, HBD 0, PSA 84.51, QED 0.18
Compound (SMILES): CC(C#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DOYNKYWVGHFSIP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.38, ALogP 4.53, HBA 8, HBD 2, PSA 112.3, QED 0.53
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccc(Br)cc2)[C@H]1c1ccccc1
InChIKey: TUIVMGPGCGTISM-MLCQCVOFSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.34, ALogP 5.39, HBA 3, HBD 1, PSA 63.6, QED 0.5
Compound (SMILES): NC(=O)c1ccc(COc2ccc(C(N)=O)cc2)cc1
InChIKey: RKAHTXLYPXGYJX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 2, PSA 95.41, QED 0.86
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(F)c1
InChIKey: RDAVYNWFTYZCHG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 243.24, ALogP 3.29, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: CYXLPULRYWKXGY-VPDBYFQGSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3390.99
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: LJWQJIJAFSXBTK-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 4064.54
Compound (SMILES): O=C(Nc1cc(C(F)F)ns1)Nc1cc(Cl)ncc1CO
InChIKey: AVHFGSYJGSZHIC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 334.74, ALogP 3.27, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): O=C(C1COC1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(-c4ncon4)cn23)CC1
InChIKey: COOMELPXFPEBID-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 513.39, ALogP 3.65, HBA 8, HBD 0, PSA 89, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2F)c2ccccc12
InChIKey: GBWOMBQVUCUIGY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to FABP4 (unknown origin) by isothermal calorimetric titration method
Measurement: Kd = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 375.38, ALogP 3.49, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CC12CC2
InChIKey: DHEBFJJCQBLOPI-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 408.49, ALogP 2.12, HBA 6, HBD 1, PSA 105.98, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
InChIKey: CIWLILAMCOWUAO-PCLIKHOPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 686.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.53, ALogP 1.65, HBA 7, HBD 2, PSA 138.31, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccccc1C(F)(F)F
InChIKey: VOFDGFFDVAWXAX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 38310 nM (pChEMBL 4.420000076293945)
Descriptors: MW 305.26, ALogP 3.47, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1
InChIKey: RGHNWSCEPVZMFH-KBAYOESNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.55, ALogP 1.6, HBA 7, HBD 2, PSA 108.86, QED 0.72
Compound (SMILES): NC(=O)c1cnc2c(NC3CC3)cc(Nc3ccccc3)nn12
InChIKey: QZGWYLPGPJWINC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 308.35, ALogP 2.15, HBA 6, HBD 3, PSA 97.34, QED 0.67
Compound (SMILES): C[C@H]1COc2c1c(=O)oc(=O)c1c3c(ccc21)C(C)(C)CCC3
InChIKey: ROYYPPPACDMYJY-JTQLQIEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate
Measurement: IC50 = 3213 nM (pChEMBL 5.489999771118164)
Descriptors: MW 312.37, ALogP 3.26, HBA 4, HBD 0, PSA 56.51, QED 0.75
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccccc4)c(N)oc23)ccn1
InChIKey: AUYRXLGPFQBYPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 316.36, ALogP 4.52, HBA 5, HBD 2, PSA 76.97, QED 0.58
Compound (SMILES): Cc1nn(-c2cc(C(=O)O)ccn2)c(O)c1-c1ccccc1
InChIKey: VMLMHVMQZCMCBR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 2.65, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Cl)c2)=N1
InChIKey: CFHFAKBJGGAZKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 291.79, ALogP 2.69, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(Cl)cc3)n2)c(C)c1
InChIKey: UKMJJMHWYKEQMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase L100I mutant
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.84, ALogP 5.54, HBA 4, HBD 2, PSA 49.84, QED 0.66
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WULTWZPMWHRGGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 517.45, ALogP 5.9, HBA 6, HBD 0, PSA 62.99, QED 0.21
Compound (SMILES): CC[N+](CC)(CC)CCCCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: FXBKAVKFPWOCQQ-CMBBICFISA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of (+/-)-[3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membranes after 30 mins by beta counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.6, ALogP 6.67, HBA 1, HBD 0, PSA 9.23, QED 0.21
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c3o2)ccc1O
InChIKey: PPYVSZXPYMTRKN-LZYBPNLTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.5, ALogP 5.82, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CCC)OC(C(=O)O)=C[C@@H]1O
InChIKey: AOSPNVXHHCUOQM-CEIJYURPSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 416.47, ALogP -0.58, HBA 7, HBD 6, PSA 165.42, QED 0.23
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-n2ccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: ZFCNVKABVPLJJM-NXEZZACHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 381.41, ALogP 3.5, HBA 7, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): C=CCNCC(=O)N1CCc2sccc2C1c1ccccc1
InChIKey: ANKXZXKDJLKNOR-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells incubated with compound for 24 hrs followed by transferred into SHH-Light2 cells cellular incubated for 48 hrs by Renilla/Firefly luciferase reporter assay
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.44, ALogP 3, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: BVYIKBKMXWQFAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 489.59, ALogP 5.42, HBA 5, HBD 0, PSA 66.65, QED 0.33
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccn(S(=O)(=O)c3ccccc3)c12
InChIKey: YZXUXBNFEONHAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 635.75, ALogP 5.12, HBA 10, HBD 2, PSA 156.23, QED 0.22
Compound (SMILES): CC(F)(F)c1cccc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: YRSZQQILDIHZRT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.37, ALogP 4.46, HBA 6, HBD 2, PSA 75.62, QED 0.66