lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cccc(C#N)c3)ccc21
InChIKey: RBLNFIJEEWFSTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused RORB LBD (unknown origin) expressed in mouse neuro2A cells assessed as inhibition of transcriptional activity after 20 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.57, ALogP 5.2, HBA 4, HBD 1, PSA 78.13, QED 0.59
Compound (SMILES): N#Cc1ccc([C@H](C(=O)NCC2CC2)N2CC3CCC(C2)N3C(=O)c2cc(F)cc(F)c2)cc1
InChIKey: PKVNQSWFNLYRTM-KXTRFFEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 464.52, ALogP 3.39, HBA 4, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): Nc1oc2cnc(F)cc2c1Nc1ccc(F)cc1
InChIKey: ALJFJTPTQHJQQY-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 261.23, ALogP 3.43, HBA 4, HBD 2, PSA 64.08, QED 0.69
Compound (SMILES): CNC(=O)CC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: QMBJJEKRHOUGNT-LBPRGKRZSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.4, ALogP 0.52, HBA 5, HBD 2, PSA 94.22, QED 0.79
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JWKBGZFXTARKLR-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 493.56, ALogP 4.5, HBA 8, HBD 0, PSA 106.13, QED 0.14
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2C1(C)C
InChIKey: GBYGWVVFPYTZJX-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 449.51, ALogP 4.35, HBA 7, HBD 2, PSA 78.33, QED 0.62
Compound (SMILES): N#Cc1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: VSSSBAIMCGFBSR-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 250.26, ALogP 3.03, HBA 5, HBD 2, PSA 87.87, QED 0.73
Compound (SMILES): CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4C#N)cn23)CC1=O
InChIKey: JMFOBZGIHAOULN-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 455.95, ALogP 4.47, HBA 5, HBD 0, PSA 64.64, QED 0.46
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(-c5ccc(Cl)cc5Cl)c(OC(F)(F)F)c4)CC3)CC2=O)cc1
InChIKey: FLMCLJOBLULVFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse 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 = 994 nM (pChEMBL 6)
Descriptors: MW 593.43, ALogP 7.28, HBA 4, HBD 1, PSA 70.08, QED 0.33
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(OCCCOc2cccc(Cl)c2)cc1
InChIKey: DUSZVHNUEUIBPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.84, ALogP 3.05, HBA 5, HBD 1, PSA 89.9, QED 0.67
Compound (SMILES): Cc1cc(C#Cc2ccncc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: YLJPVEKKSCZAQX-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 624.79, ALogP 5.62, HBA 9, HBD 2, PSA 123.33, QED 0.22
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)NC(C)c3cnn(C)c3C)ccc21
InChIKey: ZHMKNBFQCHDNKP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human partial length TRIM24-phd-bromo (P790 to P977 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 2.26, HBA 6, HBD 1, PSA 81.81, QED 0.78
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2nc(CN3CC(C)CC(C)C3)cs2)o1
InChIKey: CNBKQIUIQRBCJT-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human partial length TRIM24-phd-bromo (P790 to P977 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.47, ALogP 3.48, HBA 6, HBD 1, PSA 71.26, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12
InChIKey: FNIIPERYFWUVCR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant N-terminal GST-tagged full length HDAC6 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 437.54, ALogP 4.09, HBA 5, HBD 2, PSA 82.11, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCCCC(=O)NO)cc3)n2)cc1.Cl
InChIKey: SDXPGUJEJYDBOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.57, ALogP 5.07, HBA 7, HBD 4, PSA 125.47, QED 0.15
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-n3c(N)nc4ccccc43)n2)CC1
InChIKey: ZCEQQTIDDTUHGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.49, ALogP 1.27, HBA 9, HBD 1, PSA 116.23, QED 0.68
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: CDCAKPHONNAIQI-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 367.38, ALogP 3.78, HBA 5, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): O=C1c2ncccc2C(=O)c2sc(-c3cscn3)nc21
InChIKey: SXJDZEKILPTDGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 299.34, ALogP 2.44, HBA 7, HBD 0, PSA 72.81, QED 0.54
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC(C)C)CC1)cn2C
InChIKey: CDQNMWHVFVSWID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.58, ALogP 4.76, HBA 5, HBD 1, PSA 91.02, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c3c(c2O)CCO3)[C@H](O)[C@@H](O)[C@@H]1F
InChIKey: JRCJDHHDZPYFFN-MDBOPMCTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.44, ALogP 1.18, HBA 8, HBD 4, PSA 117.84, QED 0.55
Compound (SMILES): O=C1C(O)=C(Br)C(=O)c2ccccc21
InChIKey: UTMNWPFBKJYGDC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 253.05, ALogP 2.23, HBA 3, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): CCOC(=O)Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: DHESDZYDKROQIF-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 349.75, ALogP 4.93, HBA 5, HBD 2, PSA 76.39, QED 0.7
Compound (SMILES): Cl.Nc1sc2ccc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IZUIPJCHXJRVTG-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 327.21, ALogP 5.67, HBA 3, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): COc1cc2c(N3CCN(Cc4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: VZOPUGYTOGUQJR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 504.68, ALogP 3.89, HBA 8, HBD 0, PSA 57.2, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: OZXDYURJKMOIAF-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 = 8396.7 nM (pChEMBL 5.079999923706055)
Descriptors: MW 437.53, ALogP 1.9, HBA 8, HBD 2, PSA 116.81, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(N[C@@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: KRSKURCJOGAEOS-QWRGUYRKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C 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 7.300000190734863)
Descriptors: MW 392.43, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): COc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: HPJYVQZNZIAHDT-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 327.29, ALogP 2.85, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c(F)c1
InChIKey: UFEGTTKLNBYQCG-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 = 473.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.5, ALogP 2.93, HBA 5, HBD 0, PSA 67.65, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: RHJRMSRICKVSAN-ZDUSSCGKSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.46, ALogP 1.6, HBA 5, HBD 1, PSA 82.19, QED 0.91
Compound (SMILES): CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)CC2)CC1
InChIKey: PPANJQUMADIAMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.56, ALogP 3.27, HBA 6, HBD 0, PSA 79.16, QED 0.47
Compound (SMILES): FC1(F)CC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: GIXRLAOMSYYYTD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 480.32, ALogP 4.44, HBA 8, HBD 2, PSA 93.44, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2F)oc2c1cc(O)c1ccccc12
InChIKey: DJDPFANGJFITEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.35, ALogP 5.27, HBA 4, HBD 1, PSA 59.67, QED 0.51
Compound (SMILES): CCN1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIKey: NQQOVGJHJIABGB-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.63, ALogP 4.03, HBA 4, HBD 2, PSA 37.54, QED 0.59
Compound (SMILES): O=C(O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: TUFVCXVSAKTSMG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.32, ALogP 2.4, HBA 5, HBD 1, PSA 89.26, QED 0.62
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: DGMIWLMUKBONML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.29, ALogP 6.1, HBA 3, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)C(Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2
InChIKey: YAKLEALDEUYUIJ-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 labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 438.46, ALogP 5.18, HBA 5, HBD 1, PSA 72.28, QED 0.48
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: XODQQPSIEXRWMG-HNKWHGCMSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 595.55, ALogP 4.15, HBA 8, HBD 0, PSA 86.13, QED 0.37
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)cc1
InChIKey: QDQMVCIGHABPCL-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 239.28, ALogP 3.46, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): CC(C)(CC#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: BFTBMPMZGISYIU-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 478.43, ALogP 5.31, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccn(S(=O)(=O)c3ccccc3)c12
InChIKey: FWCAJLCSQYDZCX-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 671.8, ALogP 4.67, HBA 11, HBD 2, PSA 173.3, QED 0.22
Compound (SMILES): O=c1cc(Sc2cccc(Cl)c2)[nH]c(=O)n1O
InChIKey: HAMCSLXJGSVTTJ-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 270.7, ALogP 1.58, HBA 5, HBD 2, PSA 75.09, QED 0.64
Compound (SMILES): Nc1ccc(F)c(-c2nc(Nc3cc(F)cc(F)c3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: JAYZPFRYKWCBQZ-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 7.300000190734863)
Descriptors: MW 451.4, ALogP 4.67, HBA 7, HBD 3, PSA 101.64, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1
InChIKey: WUBYWMCSLYLAKN-QOAWAWRESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 565.61, ALogP 2.74, HBA 6, HBD 4, PSA 144.75, QED 0.26
Compound (SMILES): Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1
InChIKey: CZHJSHVWPOJSIU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.52, ALogP 1.34, HBA 8, HBD 1, PSA 103.06, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)cc1-c1cccc(C(F)(F)F)c1
InChIKey: MPOMQJDIEXBTCQ-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.39, ALogP 5.26, HBA 4, HBD 1, PSA 52.32, QED 0.63
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(=O)(=O)N(C)C)c5ccccc45)cnn3c2)cc1
InChIKey: AGATUKQDPZUPQR-OYRHEFFESA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 64750 nM (pChEMBL 4.190000057220459)
Descriptors: MW 540.69, ALogP 4.65, HBA 7, HBD 1, PSA 82.84, QED 0.35
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: LIMCANYTDUODGS-BJMVGYQFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Noncompetitive inhibition of mushroom tyrosinase using varying levels of L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by Lineweaver-burk plot analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.32, ALogP 3.22, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WUKBGMQXKBDWJJ-ZMVGRULKSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 212.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 618.69, ALogP -0.63, HBA 8, HBD 5, PSA 196.87, QED 0.18
Compound (SMILES): O=C(O)c1ccnc(-n2nc(C3(c4ccc(Cl)cc4)CC3)cc2O)c1
InChIKey: SCXPFBUUVUZXDW-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 Escherichia coli using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 355.78, ALogP 3.4, HBA 5, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCN4CCOCC4)cc3)ncc2Cl)c1
InChIKey: DXOYGGHHHLZHJA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST tagged human recombinant EGFR (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 961.3 nM (pChEMBL 6.019999980926514)
Descriptors: MW 494.98, ALogP 4.45, HBA 8, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC(C)C)[C@@H](C)O)Cc1ccc(O)cc1)[C@@H](C)O
InChIKey: ORCMDRQKFMFBPG-BPHMEQMWSA-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 = 785.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 3652.26
Compound (SMILES): Fc1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: QPFJYOBFDADWOP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 435.25, ALogP 6.72, HBA 4, HBD 0, PSA 52.06, QED 0.32
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2Cl)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1Cl
InChIKey: RWYFYZBVRJKTGX-YEGVEROJSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.46, ALogP 7.46, HBA 3, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: YSKBVHYEQHNEAB-ZZEHVWSGSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.36, ALogP -1.51, HBA 7, HBD 6, PSA 156.55, QED 0.27
Compound (SMILES): O=c1cc(Nc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O
InChIKey: IISOAAZUCNGPJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 329.74, ALogP 2.84, HBA 5, HBD 3, PSA 87.12, QED 0.64
Compound (SMILES): Fc1cccc(F)c1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: IWDRGPRCYVKETN-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 labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.32, ALogP 4.08, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@@H]3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1
InChIKey: KMPZVRCHAQPPRH-UGDMGKLASA-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 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 602.61, ALogP 7.37, HBA 4, HBD 1, PSA 61.36, QED 0.31
Compound (SMILES): O=C(O)C[C@@H]1COc2cc(OCCCOc3cccc(Cl)c3)ccc21
InChIKey: KNTFJPOCGUBOIF-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 362.81, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.71
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1
InChIKey: UNHDMYZCRLZPEZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 441.53, ALogP 2.76, HBA 8, HBD 1, PSA 100.15, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1
InChIKey: VLEYVUPQTBAACA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST tagged human recombinant EGFR (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.5, ALogP 4.06, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(C)(CO)CO)cc1
InChIKey: WZEKCKWDKGDCKF-SKTBJZJCSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 547.67, ALogP 0.79, HBA 9, HBD 8, PSA 170.71, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1
InChIKey: SVRNWBRVAJUUOX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 597.4, ALogP 3.9, HBA 9, HBD 6, PSA 179.79, QED 0.04
Compound (SMILES): COc1cccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: YCKZXQWAUYNOTL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.41, ALogP 2.11, HBA 5, HBD 4, PSA 94.58, QED 0.52
Compound (SMILES): Cc1ccnc(COc2ccc(C)nc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: KUVJIFPAOJEBMN-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.47, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(NS(C)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIKey: OUDPTFHGSHXGMS-BGYRXZFFSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 8897 nM (pChEMBL 5.050000190734863)
Descriptors: MW 526.67, ALogP 4.77, HBA 7, HBD 2, PSA 91.63, QED 0.34
Compound (SMILES): Fc1ccc([C@H]2C[C@@H](Nc3nc(N[C@H]4C[C@@H](c5ccc(F)cc5)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1
InChIKey: NMLSZZYWTRQLTB-MBEIMAIZSA-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 552.55, ALogP 6.95, HBA 6, HBD 2, PSA 75.62, QED 0.24
Compound (SMILES): Nc1nc2oc3ccc(C4=CCCCC4)cc3c(=O)c2cc1-c1nn[nH]n1
InChIKey: MRXMSGWSWWMSMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 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 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.38, ALogP 3.06, HBA 7, HBD 2, PSA 123.58, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: LIQGWXWAFDWKDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476, ALogP 3.08, HBA 6, HBD 1, PSA 87.02, QED 0.59
Compound (SMILES): CN1CCN(Cc2ccccc2-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)CC1
InChIKey: CIIDMKJSFICQOJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 42) level after 24 hrs by ELISA method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.81, ALogP 5.25, HBA 6, HBD 1, PSA 34.22, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cc(Br)ccc1O
InChIKey: WETWGHJUUSNZBE-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 rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 457.37, ALogP 6.17, HBA 5, HBD 2, PSA 62.22, QED 0.38
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(Cl)cc12
InChIKey: UTRTWKKPCQFYBN-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPSW assessed as reduction in Abeta40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.26, ALogP 3.73, HBA 7, HBD 2, PSA 111.72, QED 0.59
Compound (SMILES): CN1CCc2sc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2C1
InChIKey: HTBJXITVMAAPGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.39, ALogP 2.52, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC1(C)CC(c2cc(-c3ccc(Cl)cc3)n(-c3ccncc3)n2)CC(C)(C)O1
InChIKey: RLOJTRFIORKSAL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 395.93, ALogP 6.04, HBA 4, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: RSBPNYYSWUJSOJ-MZCHELMPSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherichia coli pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.46, ALogP -2.17, HBA 11, HBD 7, PSA 216.36, QED 0.2
Compound (SMILES): Cn1c(-c2cc3c(s2)C(C(C)(C)C)NCC3)nc2c(C(N)=O)cc(F)cc21
InChIKey: CBUXQQBZBZGKII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.5, ALogP 3.77, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NN3C(=O)c4ccccc4C3=O)ccc2c1
InChIKey: LJXMYXRQNQFLRF-UHFFFAOYSA-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 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.4, ALogP 3.28, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): N#CNC1CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: RBDSMNWWGHWDMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 275.31, ALogP 2.68, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC12CC2
InChIKey: UNVBHOFLSGJYDE-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.42, ALogP 3.72, HBA 4, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c2nc(-c3ccco3)nn12
InChIKey: HATKLAXIQZSKPC-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.36, ALogP 3.37, HBA 7, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc21
InChIKey: BNBBUQXDNHCURU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 cells measured after 24 hrs by liquid scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 414.38, ALogP 3.69, HBA 4, HBD 1, PSA 68.17, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4cc(F)c(O)c(F)c4)cnc4[nH]ccc34)cc2)CC1
InChIKey: KJQYFARJBLRFQX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of RPS6KB1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.46, ALogP 4.63, HBA 4, HBD 2, PSA 55.39, QED 0.51
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(Cl)c(F)cc1F
InChIKey: BCGYUZBBZYNBBD-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 295.68, ALogP 4.09, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccccc2)c1=O
InChIKey: PRUIYOGJZHRDRX-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.47, ALogP 1.58, HBA 6, HBD 1, PSA 90.17, QED 0.71
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: NDDOBJDTVCJGRO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 540.75, ALogP 4.31, HBA 5, HBD 0, PSA 68.2, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)c([N+](=O)[O-])c3)cc1)CC2
InChIKey: YXRWQRMPAJOBTR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.47, ALogP 4.54, HBA 6, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): CNC(=N)NCCCC[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: RLNQLIPFGIKYBH-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 843.99, ALogP -2.39, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): Cc1cc(-c2cccc3c(Nc4ccc(F)cc4)c(N)sc23)ccn1
InChIKey: BCTKZVDXUAKZQY-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 349.43, ALogP 5.74, HBA 4, HBD 2, PSA 50.94, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C)n2)ccn1
InChIKey: XPASUDUUTHMDBC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 T204D mutant (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.39, ALogP 3.95, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CC1CC(C)CC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)C1
InChIKey: RRKUGRDUAQAPQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.41, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: PUFNWEIFXXXWSG-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.29, ALogP 3.15, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NCC3CC3)cc(NCC3CC3)n2)n1
InChIKey: QEJQVKBULWEUGT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 363.39, ALogP 4.2, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): FC(F)(F)Oc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: FNSPHEJANZGXCU-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.36, ALogP 3.87, HBA 6, HBD 1, PSA 81.51, QED 0.53