lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2cccc(Br)c2)c1
InChIKey: ZMSUTFXMLOOCLJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 510.37, ALogP 4.16, HBA 6, HBD 4, PSA 108.28, QED 0.23
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)NCP(=O)(O)O)c2)C1
InChIKey: UNOMWNDWZDIDQM-NLXGDKCYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1866.67
Compound (SMILES): O=C(Nc1nc(CCO)cs1)c1ccc(CNc2ccccc2Cl)cc1
InChIKey: ULOUZKXADJAFCJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 387.89, ALogP 4.2, HBA 5, HBD 3, PSA 74.25, QED 0.57
Compound (SMILES): O=C(c1ccnnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: CSTIXRZESSQLHK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 508.41, ALogP 4.33, HBA 7, HBD 0, PSA 79.52, QED 0.4
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Br)cc1
InChIKey: SURZRGWWNZLTPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.15, ALogP 3.92, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-GFCCVEGCSA-O
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 396.45, ALogP 2.66, HBA 4, HBD 2, PSA 88.12, QED 0.57
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: BVJWFINFZBGQNS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 731.78, ALogP 7.48, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): COc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC(C)C)CC2CC2)c1
InChIKey: STTMASRUYCPJKT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 459.59, ALogP 5.34, HBA 5, HBD 0, PSA 56.59, QED 0.43
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCSc2ccccc21
InChIKey: GVPPLYLNGIEZIN-KEKNWZKVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 558.73, ALogP 3.74, HBA 6, HBD 5, PSA 128.79, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: CFNYWFUVAXHZAX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.87, ALogP 3.45, HBA 5, HBD 1, PSA 58.87, QED 0.75
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3C[C@@H](O)[C@@H](O)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.Cl
InChIKey: QORZMQTZEVPBDH-ZJXXCOCUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.61, ALogP 3.44, HBA 6, HBD 4, PSA 125.27, QED 0.51
Compound (SMILES): FC1(F)CC[C@H](Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: YWUBJNPVIIBDPD-UWVGGRQHSA-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 R132H 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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): CCCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: GISCUZLERHYSAQ-IUNOTWKLSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP -0.97, HBA 7, HBD 6, PSA 165.42, QED 0.24
Compound (SMILES): O=C(CCCCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)N1CCN(c2c3c(nc4ccccc24)CCCC3)CC1
InChIKey: CBDPQAGQCVXNAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by DTNB reagent based assay
Measurement: IC50 = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 580.14, ALogP 5.96, HBA 7, HBD 0, PSA 80.04, QED 0.22
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: LLCQLIVLLRLJSJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.54, ALogP 5.25, HBA 8, HBD 2, PSA 83.79, QED 0.41
Compound (SMILES): Fc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1
InChIKey: LTPQCYDCWHATJI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 384.42, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1(C#N)CC1
InChIKey: AZRCOEYFKJFJPY-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 = 2612 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.47, ALogP 2.47, HBA 5, HBD 1, PSA 86.33, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5cccc(C(=O)O)c5)cc4)ccc3O2)CC1
InChIKey: VXJZDOZBBHNXGR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 591.73, ALogP 6.26, HBA 6, HBD 1, PSA 110.21, QED 0.36
Compound (SMILES): CN1CCN(c2ccc3c(Nc4cc[nH]n4)nc(-c4ccccc4)nc3c2)CC1
InChIKey: ZKKMELUMPUJDFZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 14360 nM (pChEMBL 4.840000152587891)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CCc1cc(-n2ccnc2C)ccc1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: UUGNAEZDLWOKIU-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.4, ALogP 3.59, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CCc1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: OLVKJEHALMXKLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 382.83, ALogP 5.57, HBA 5, HBD 2, PSA 76.97, QED 0.48
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2Br)cc1
InChIKey: DMTRXTLCXWVEOI-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 306.16, ALogP 3.13, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): CN(C)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: LCTAOJAKRLVNOM-PKNBQFBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using rhodamine-EVNLDAEFK-quencher as substrate after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 3.16, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): CCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: CUSJHPKRQQEJDZ-XUTLUUPISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.42, ALogP 5.3, HBA 4, HBD 3, PSA 73.05, QED 0.27
Compound (SMILES): CSc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1
InChIKey: DNNIABITTYPHCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.52, ALogP 5.87, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): Cc1[nH]nc(N)c1-c1ccc(OCc2ccccc2)cc1
InChIKey: XPTHLSJTKROIHD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 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 279.34, ALogP 3.55, HBA 3, HBD 2, PSA 63.93, QED 0.77
Compound (SMILES): COCCc1c[nH]c2ncnc(-c3ccc4c(c3)C(NC#N)CCO4)c12
InChIKey: JNDJNJAZKQTMLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 349.39, ALogP 2.71, HBA 6, HBD 2, PSA 95.85, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cccc(Br)c1
InChIKey: WPERTTSDMZFXKA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.38, ALogP 6.46, HBA 4, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): O=C(COc1ccc(C(=O)/C=C/c2ccccc2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: BAHNGXMLPIARCG-AWNIVKPZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate in presence of NAD+ after 30 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.43, ALogP 4.27, HBA 5, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2CCC(N)CC2)cn1
InChIKey: UCFIUPFZVAQTSV-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 575.58, ALogP 3.7, HBA 10, HBD 4, PSA 167.95, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: PNCHRTOSQADRJV-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 671.08, ALogP 7.17, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): Fc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: YCHUIPRHXNYBMZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 4.64, HBA 4, HBD 0, PSA 29.77, QED 0.51
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCN(C(=O)[O-])CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.[Na+]
InChIKey: LECBBDQNDFHUCP-UHFFFAOYSA-M
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 490.61, ALogP 4.66, HBA 5, HBD 3, PSA 125.35, QED 0.56
Compound (SMILES): C[C@H](Nc1cc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MEKMADZCSPFPMP-TXEJJXNPSA-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 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): CP(=O)([O-])N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1O.[Na+]
InChIKey: JTSQZKBCYMULCN-QUNQLILTSA-M
Target: Peptidoglycan-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
UniProt: Q8DP63
Assay: Inhibition of His6-tagged Streptococcus pneumoniae Pgda C-terminal de-N-acetylase domain (232 to 431 residues) expressed in Escherichia coli BL21 (DE3) cells transformed with pET28b-SpPgdA232-431 using chitotriose as substrate measured at 75 or 100 sec intervals up to 5 mins in presence of CoCl2 by fluorescence assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 437.43, ALogP 1.64, HBA 6, HBD 4, PSA 117.48, QED 0.44
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: HUELBXZTLCJZCA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.32, ALogP 2.72, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): CC(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIKey: CMWVDWXFTJRJAH-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 451.57, ALogP 2.8, HBA 7, HBD 1, PSA 93.25, QED 0.62
Compound (SMILES): CNc1ncc(C(=O)OCc2cccc(C)c2)c2nc(-c3ccco3)nn12
InChIKey: DBMSSTATMGSYKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.38, ALogP 3.09, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): Cc1cc(O)ccc1-c1c[se]cc1-c1ccc(OCCN2CCCC2)cc1C
InChIKey: XLDRAVHUWZLTID-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 440.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)NCc4ccc(-c5cnccn5)c(Cl)c4Cl)CC3)C2)ncn1
InChIKey: MBLCFWPQWRBQJH-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 614.58, ALogP 6.51, HBA 6, HBD 1, PSA 87.14, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-n2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)nn2)cc1
InChIKey: XZSFYXSOXKNBOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 534.4, ALogP 4.72, HBA 8, HBD 1, PSA 102.9, QED 0.25
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PAFLSTUCWRQLGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 542.67, ALogP 4.83, HBA 8, HBD 3, PSA 118.13, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(Cl)ccn3)cc2)cc1
InChIKey: RRFLKMHAGGWGSE-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 500.02, ALogP 4.63, HBA 5, HBD 2, PSA 105.23, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccccc4)c3)coc2c1
InChIKey: VNYBXAZEXRJNFZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 3719 nM (pChEMBL 5.429999828338623)
Descriptors: MW 418.45, ALogP 5.06, HBA 6, HBD 0, PSA 67.13, QED 0.42
Compound (SMILES): O=C1CCCC(=O)C1C1(O)C(=O)Nc2ccccc21
InChIKey: IAXRTDOZVDJXPJ-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 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 259.26, ALogP 0.76, HBA 4, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-n3cc(CCO)cn3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: OWTGXHIOFUBSRC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.95, ALogP 4.89, HBA 8, HBD 2, PSA 101.89, QED 0.35
Compound (SMILES): O=c1cc(CCc2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2[nH]1
InChIKey: QLCJYLDSVKCWAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.95, ALogP 5.8, HBA 3, HBD 1, PSA 50.68, QED 0.36
Compound (SMILES): C#CCCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: ZISHFWZBVQMZHG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCC(N)=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: KTTUUMJLDQDFDT-DJTNOKEGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4241.83
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCCCCC(=O)O)c1C
InChIKey: AXZXDXAXSTZZAH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 313.42, ALogP 2.45, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1c1ccc(OCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: ATOZLUNSWXWMSH-VAMRJTSQSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using IkappaBalpha-derived 5FAMGRHDSGLDSMK-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by IMAP based TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 587.72, ALogP 6.66, HBA 7, HBD 0, PSA 62.32, QED 0.18
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](CC(C)C)C(=O)N1C
InChIKey: POBANDZYCJPILV-FDJMTJPNSA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 926.07, ALogP -0.85, HBA 15, HBD 5, PSA 285.69, QED 0.09
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1
InChIKey: ITJAYNQSUKWUOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 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 = 306.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4CCCC3COC4)nc(N3C4CCCC3COC4)n2)cn1
InChIKey: MVHJFBBVKPZFHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.53, ALogP 2.97, HBA 9, HBD 1, PSA 102.52, QED 0.72
Compound (SMILES): Cc1ccc(/C(=N/O)n2c(C)cc(=O)[nH]c2=O)cc1
InChIKey: PZTXFOBLPYKYEK-QINSGFPZSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 259.27, ALogP 0.84, HBA 5, HBD 2, PSA 87.45, QED 0.34
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: QXRHCJQRPJNXHT-VWLOTQADSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 587.56, ALogP 6.24, HBA 6, HBD 1, PSA 84.94, QED 0.42
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3cccnc3c2)cn1
InChIKey: SRVWHEXKDAHRBA-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.44, ALogP 4.98, HBA 6, HBD 2, PSA 92.69, QED 0.46
Compound (SMILES): CCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: YXOIAAQBNRPQMF-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.33, ALogP 1.81, HBA 8, HBD 3, PSA 160.32, QED 0.55
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCOCC4)nc3)n2)C1
InChIKey: FVWYITFOHJABLV-INIZCTEOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 437.5, ALogP 1.04, HBA 8, HBD 3, PSA 125.71, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2cccc(B(O)O)c2)cc1)Nc1ccc(C(=O)Nc2cccc(B(O)O)c2)cc1
InChIKey: OSGGJOAEZBSJPZ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.13
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)C2=CC(C)(C)Oc4ccc(C(F)(F)F)cc42)C3=O)cn1
InChIKey: OXAMLWSJBGIHNL-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.51, ALogP 4.46, HBA 6, HBD 0, PSA 69.36, QED 0.53
Compound (SMILES): CONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: OMDQXMXQLMKAST-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.5, ALogP 2.52, HBA 7, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCn3ccnc3)cc2)n(CCC)c1=O
InChIKey: XXNWWMBNKXNSHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 576.7, ALogP 2.41, HBA 11, HBD 1, PSA 121.21, QED 0.23
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1
InChIKey: IHHDZONZHZYWGH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3beta expressed in baculovirus expression system using ser/thr-9 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 490.54, ALogP 4.12, HBA 7, HBD 2, PSA 117.7, QED 0.41
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1C
InChIKey: ZVFOBWUNGPKXSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 110.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.42, ALogP 3.76, HBA 6, HBD 2, PSA 78.85, QED 0.43
Compound (SMILES): Cn1c(=O)n(Cc2cccnc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: KGZBGKGINUVPDU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.46, ALogP 0.97, HBA 7, HBD 1, PSA 103.06, QED 0.69
Compound (SMILES): NC(=O)CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: GZZNHCIYXJRJLA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.98, ALogP 3.92, HBA 5, HBD 1, PSA 66.87, QED 0.47
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
InChIKey: JQYLYLCPLZVGGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 347.3, ALogP 3.71, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC=CC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ABHGQJQISKJOJR-JVACCQEYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 685.82, ALogP -0.2, HBA 9, HBD 8, PSA 246.28, QED 0.11
Compound (SMILES): Oc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: HBCVCQYHRQPYKF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]Ifenprodil from GluN2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 295.43, ALogP 3.86, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cc(I)ccc1O
InChIKey: VKWWEOYNKCCQAL-SOFGYWHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 380.18, ALogP 3.9, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4nnc(C)o4)c3)cc12
InChIKey: QKDBJOJZUGFFLM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 610.57, ALogP 5.99, HBA 8, HBD 3, PSA 135.18, QED 0.18
Compound (SMILES): O=C(c1ccccc1)c1sc(N2CCCCC2)nc1-c1ccccc1
InChIKey: IGFMHGPIWUQGKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate by UV-vis spectrophotometric method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.47, ALogP 5.03, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2ccnc(C(F)(F)F)c2)n1)C1CC1
InChIKey: OZTHBVUYLQRNQU-GHMZBOCLSA-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 R132H 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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 392.43, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): C=CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIKey: WLOUVGZQRSBGGU-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.55, ALogP 1.67, HBA 7, HBD 3, PSA 129.89, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCc4ccc(F)cc43)cn2)c1
InChIKey: IHQFUQDEYXBGQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1
InChIKey: MHTOHBOHQAYWJP-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 R132H 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 471.39, ALogP 4.98, HBA 8, HBD 2, PSA 99.41, QED 0.51
Compound (SMILES): CC(COC(C)C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: HNZFJEZPGBZOCO-ZGTCLIOFSA-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 R132H 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 424.47, ALogP 4.39, HBA 7, HBD 2, PSA 84.85, QED 0.62
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc2ccccc2c1
InChIKey: XFWQHSTYRJJWHX-PEZBUJJGSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.36, ALogP 2.83, HBA 5, HBD 0, PSA 70.4, QED 0.48
Compound (SMILES): CC(C)CNC(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZLCMQCYLTQKZJA-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.15, HBA 10, HBD 12, PSA 311.85, QED 0.03
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CC3CCCN3)cn2)c1
InChIKey: JFCPDRJTGNEZRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 272.31, ALogP 1.4, HBA 5, HBD 2, PSA 80.04, QED 0.88
Compound (SMILES): c1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1
InChIKey: HXVYFHLWSBBJSM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 276.3, ALogP 2.26, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CS(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CERPHNRCHWANSS-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 587.7, ALogP -0.09, HBA 7, HBD 5, PSA 188, QED 0.2
Compound (SMILES): O=c1nc(-c2ccc(-c3ccc(-n4ccnc4)cc3)cc2)[nH]o1
InChIKey: QAJPAOOXBSISMZ-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.31, ALogP 2.88, HBA 5, HBD 1, PSA 76.71, QED 0.63
Compound (SMILES): Nc1ccc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)cn1
InChIKey: HCHXEGDZVKRCAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.22, ALogP 4.61, HBA 4, HBD 1, PSA 61.03, QED 0.75
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)C(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1
InChIKey: OBSGQVFMMKXSCV-LBINBWGTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 916.02, ALogP 5.87, HBA 15, HBD 3, PSA 226.02, QED 0.09
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: BOPPTKUGVPSCRT-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 399.34, ALogP 3.81, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2cc(-c3ccno3)ccc2C)cc1
InChIKey: OUQGYFZRYIGFNX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 520.57, ALogP 2.4, HBA 9, HBD 2, PSA 144.88, QED 0.32
Compound (SMILES): COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCCO2
InChIKey: BSMDAUQLPHBUFL-DUXPYHPUSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 2.33, HBA 7, HBD 2, PSA 94.09, QED 0.8
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NSQFINFAOGRDMM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.58, ALogP 6.6, HBA 3, HBD 1, PSA 74.68, QED 0.28
Compound (SMILES): C[C@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: KRSKURCJOGAEOS-PHIMTYICSA-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 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 392.43, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UGDKPWVVBKHRDK-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.47, ALogP 2.19, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: SVUNHZVMHHJPDD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 671.71, ALogP 6.52, HBA 11, HBD 0, PSA 128.05, QED 0.11
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4C5CCC4CC5)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WBAXZSZODFIDGK-AAPCFVOKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.69, ALogP 6.3, HBA 6, HBD 2, PSA 66.21, QED 0.39
Compound (SMILES): Cc1ccc2sc(N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PVJGAGMNDHYOFR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.79, ALogP 5.33, HBA 3, HBD 2, PSA 38.05, QED 0.67