lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1C[C@H](Cc2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: LWDWGBYGZZWHRU-ZDUSSCGKSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.38, ALogP 1.14, HBA 6, HBD 2, PSA 109.07, QED 0.79
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: PQRMDMJWWOSHRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.58, ALogP 1.07, HBA 10, HBD 3, PSA 134.42, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)c(O)n1
InChIKey: BCUJHQFDVFOSKC-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 425.32, ALogP 2.83, HBA 6, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: NQZFOQKCRQNNOG-PLIBUMBPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 3808.26
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1
InChIKey: IREZQEIPLSGOCU-RGVLZGJSSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins followed by OMFP substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 402.27, ALogP 4.35, HBA 5, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIKey: JVVCWMDULJCEGQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells assessed as increase in NFkappaB activation incubated for 18 hrs by SEAP-based spectrophotometry analysis
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.37, ALogP 2.04, HBA 8, HBD 3, PSA 136.38, QED 0.55
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QUFIXMHHYPGTGH-AUEPDCJTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 448.93, ALogP 2.11, HBA 5, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): c1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ONAOYLIDWZWIIL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.44, ALogP 3.69, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12
InChIKey: CIWLPPSLTSMBPK-UKTHLTGXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 458.98, ALogP 6.65, HBA 4, HBD 1, PSA 41.05, QED 0.37
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cccc3c2CCC3N2CC3CCC(C2)N3C(=O)C2CCCC2)c1
InChIKey: XOYZWXCZRSTFJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 1589.5 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.62, ALogP 5.05, HBA 4, HBD 2, PSA 88.47, QED 0.64
Compound (SMILES): CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: PBJLHIXGDWDLAU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.59, ALogP 4.97, HBA 5, HBD 2, PSA 71.84, QED 0.4
Compound (SMILES): N#C/C(C(=O)Nc1ncns1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: FBARJQVRHATMKH-TWGQIWQCSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 348.3, ALogP 0.69, HBA 10, HBD 4, PSA 188.29, QED 0.2
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCCNc2nc3ccccc3[nH]2)n1
InChIKey: UUPYLRCFRJWIGO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 21210 nM (pChEMBL 4.670000076293945)
Descriptors: MW 410.48, ALogP 3.53, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIKey: PFZUWUXKQPRWAL-NOLJZWGESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.26
Compound (SMILES): CN(c1cccc2c1CN(c1nc(Nc3ccccc3N3CCOCC3)ncc1C(F)(F)F)C2)S(C)(=O)=O
InChIKey: ITDYHRXFZBQXKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.59, ALogP 3.99, HBA 8, HBD 1, PSA 90.9, QED 0.49
Compound (SMILES): O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)c(Cl)nc1O
InChIKey: YESUDRMVWANAQC-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 402.09, ALogP 4.34, HBA 4, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: XBIGQFKRNVLKKK-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 596.91, ALogP 7.98, HBA 3, HBD 1, PSA 65.53, QED 0.23
Compound (SMILES): CCCC(=O)N1CCC2(CCC(c3ccccc3)(N(C)C)CC2)C1
InChIKey: XEFUCVUEFXVJSU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 328.5, ALogP 4.04, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Nc1cc(OCc2cccc(Cl)c2)c2nn[nH]c2n1
InChIKey: USUOSIRKMUBNNL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 275.7, ALogP 2.17, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): CCOC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCC
InChIKey: HGESEOXXCZFNIW-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 325.27, ALogP 1.52, HBA 8, HBD 2, PSA 136.2, QED 0.15
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: HMSLSXXEPMULCB-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 863.92, ALogP 8.31, HBA 14, HBD 0, PSA 163.58, QED 0.05
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(C)c2c1
InChIKey: GITNDHUJOBXSCE-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 497.56, ALogP 3.78, HBA 8, HBD 3, PSA 135.07, QED 0.3
Compound (SMILES): O=c1cc(Cc2ccc(Cl)cc2)[nH]c2nc(-c3ccccc3)nn12
InChIKey: NJCGLYYAPMJZLT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Activation of recombinant human GABA receptor alpha1beta2gamma2 expressed in CHO cells in presence of GABA and measured for 120 secs by FMP dye based FLIPR assay
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.78, ALogP 3.33, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): C#CCN(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: UGMXVKWXOFIULK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 530.63, ALogP 4.72, HBA 8, HBD 1, PSA 75, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)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](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: ZKPUTHBHOBZXEJ-NIDCDYNGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 3328.72
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: YVHVBTNCHSDCDB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.48, ALogP 5, HBA 4, HBD 0, PSA 66.22, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1cccc(C(N)=O)c1
InChIKey: HVTZLJCJFQXJLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged P38 alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 28330 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.34, ALogP 2.64, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Nc1cc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)ccc1C(=O)O
InChIKey: GBUVFMJOXSQSEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.8, ALogP 5.48, HBA 5, HBD 2, PSA 98.21, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(-c1c(C)nc(N)n1CC(F)F)cn2S(=O)(=O)c1ccccc1
InChIKey: PIHMCFVAIHYIOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 446.48, ALogP 3.91, HBA 7, HBD 1, PSA 92.14, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(S(=O)(=O)CCc2ccncc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: PTGJPJGOXZWWNX-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.55, ALogP 1.73, HBA 6, HBD 2, PSA 111.38, QED 0.64
Compound (SMILES): COc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-c2ccco2)c1
InChIKey: ZENPDXNHNLELMW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.39, ALogP 2.72, HBA 5, HBD 2, PSA 97.64, QED 0.63
Compound (SMILES): O=C1CCc2ccccc2N1CCCCN1CCc2ccc([N+](=O)[O-])cc2C1
InChIKey: VFSNXWBYCDPCHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.46, ALogP 3.71, HBA 4, HBD 0, PSA 66.69, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccccc2)=N/OCc2ccccc2)cc1
InChIKey: DSADTYIDJHFCSL-NJNXFGOHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.49, ALogP 3.09, HBA 5, HBD 2, PSA 110.85, QED 0.43
Compound (SMILES): COc1ccccc1-n1nncc1-c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIKey: HIFRCJGGLOGYEK-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human MT4 cells assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.45, ALogP 5, HBA 7, HBD 0, PSA 83.08, QED 0.33
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Br)ccc2[nH]1
InChIKey: FRYKISPBUWJXIV-GNKBHMEESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 695.52, ALogP 2.91, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): Cc1cc(CN(C(=O)CCl)c2nc(-c3ccccc3O)cs2)on1
InChIKey: FCWQIJGQLFKUDK-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 363.83, ALogP 3.58, HBA 6, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): O=C(CNCCCCCOc1ccc(C(F)(F)F)cc1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1
InChIKey: JCXDGJVFZNYSJE-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 600.71, ALogP 5.62, HBA 7, HBD 1, PSA 76.46, QED 0.21
Compound (SMILES): [N-]=[N+]=NCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CEYSULXRANAUEE-UPEIZNPCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta3 integrin in human SKOV3 cells assessed as inhibition of cell adhesion to fibrinogen measured after 2 hrs by MTT assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 2232.38
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2cccc(Oc3nc4ccccc4[nH]3)c2)C1=O
InChIKey: CECWVWLOQSGUKU-BOPFTXTBSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 379.44, ALogP 4.8, HBA 5, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): Fc1cc(Cl)ccc1Cn1nccc1-c1ccc2nnn(-c3ccc4cn[nH]c4c3)c2c1
InChIKey: OEMTTXQFNVFARI-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 443.87, ALogP 5, HBA 6, HBD 1, PSA 77.21, QED 0.42
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]
InChIKey: WYEQFQXUZQXJRN-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 855.95, ALogP 6.26, HBA 15, HBD 2, PSA 227.69, QED 0.07
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(OC)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: FWCHGKLDDYQHHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.5, ALogP 2.58, HBA 5, HBD 2, PSA 94.74, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(C)c(Br)c3)ncnc2cc1OCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: MMWYPIZZRVNOKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 183.56 nM (pChEMBL 6.739999771118164)
Descriptors: MW 557.37, ALogP 3.15, HBA 11, HBD 2, PSA 159.22, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCSCC1
InChIKey: UCTWXQORXRLIHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 500.63, ALogP 5.07, HBA 8, HBD 2, PSA 84.31, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIKey: DHQNLCANKPRJJT-DUZWKJOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 555.68, ALogP 4.25, HBA 6, HBD 3, PSA 114.12, QED 0.4
Compound (SMILES): Cc1nn(-c2ncnc3c2CNC3)c(C)c1-c1cccc(F)c1
InChIKey: GNYSETQTYRTCCE-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 2.69, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=C(CCc1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: BHZCEFAELXMJBU-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.41, ALogP 3.97, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COc1ccc(OC)c(CNCc2ccc(/C=C/C(=O)NO)cc2)c1
InChIKey: KAUTUEATDFNOIZ-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.4, ALogP 2.51, HBA 5, HBD 3, PSA 79.82, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1OCC(=O)N(C(C)C)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: OWKYPJZIRNCORN-UONOGXRCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 618.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.4, ALogP 0.18, HBA 6, HBD 1, PSA 116, QED 0.77
Compound (SMILES): Cc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)ccc1F
InChIKey: QQLAXBUUMWUFLV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 486.57, ALogP 5.11, HBA 4, HBD 1, PSA 54.02, QED 0.42
Compound (SMILES): CC(C)(C)N1C(=O)C=C(Cl)S1(=O)=O
InChIKey: HVIHMBJTRYBOCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2508.6 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.68, ALogP 1.04, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccccn3)c(Cc3ccccc3)c1COC2
InChIKey: OKLPQVLPKIVMPK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.49, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)/C=C/CN(C)C
InChIKey: QEBURBCBVOUBGS-MDWZMJQESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 654.22, ALogP 5.99, HBA 9, HBD 4, PSA 117.76, QED 0.14
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COCc2c(C)noc2C)CC1
InChIKey: JVZKRNVPPNHUGT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 343.43, ALogP 2.47, HBA 5, HBD 0, PSA 58.81, QED 0.83
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: QOFWRHWADNWKSU-LRXIOGKNSA-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(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.6, ALogP 7.05, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)s1
InChIKey: XJIRKDYLHLTOEP-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 390.87, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): Cc1c(C(=O)Nc2ccc3ccccc3n2)sc2c(C#N)cccc12
InChIKey: TXEQMHVGCQWNAE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.41, ALogP 4.88, HBA 4, HBD 1, PSA 65.78, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1
InChIKey: HVDMIAFOVVMNJF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of human PRMT6 using [3H]SAM as donor and [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.39, ALogP 2.2, HBA 3, HBD 3, PSA 74.15, QED 0.69
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN(C)C)C(C)(C)C
InChIKey: KWMHIVBUCUINLZ-WKEQUWASSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 789.97, ALogP 4.32, HBA 11, HBD 4, PSA 180.53, QED 0.09
Compound (SMILES): CCCCN(c1nc2ccccc2o1)C(C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XEHFWPJFUYLUSK-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.54, ALogP 6.04, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1COc1ccc(OCC(=O)O)c(F)c1
InChIKey: XHTGWWOKFZEKKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.4, ALogP 4.44, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): CC1CNCCN1c1cc(-c2ccncc2)nc2cnccc12
InChIKey: DINNXJLXOCEBGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 305.39, ALogP 2.49, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): CC(=O)CC(C1=C/C=C(C(=O)O)\C=C/C=C\1)c1c(O)c2ccccc2oc1=O
InChIKey: QXDYERXCHMYAAP-PTDSKXSUSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISA
Measurement: IC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 378.38, ALogP 3.62, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: CXZOIUNUALSEBA-MBYPEZBOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2602.05
Compound (SMILES): O=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AKLVJLLZBWQCQV-FVAGCKFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 458.95, ALogP 1.64, HBA 8, HBD 4, PSA 125.19, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: BNCOLEGNKZJDPW-CUHVTMQZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 161.01 nM (pChEMBL 6.789999961853027)
Descriptors: MW 2582.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3n[nH]c(=S)[nH]3)c2-c2ccccc2)cc1
InChIKey: WOJVROUEEGRTEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 399.46, ALogP 2.03, HBA 7, HBD 3, PSA 135.34, QED 0.45
Compound (SMILES): CC1CCCc2c(-c3ccc(Br)cc3)nc(N)nc21
InChIKey: NWHOTUQSPOKGIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.22, ALogP 3.93, HBA 3, HBD 1, PSA 51.8, QED 0.87
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1cccc(C)c1
InChIKey: JDWFZFZKCYUBPG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 368.33, ALogP 2.1, HBA 8, HBD 4, PSA 133.9, QED 0.14
Compound (SMILES): Cn1ccnc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: XLPYYIYYFSBIGK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.45, ALogP 3.87, HBA 6, HBD 1, PSA 83.18, QED 0.66
Compound (SMILES): CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@H]23
InChIKey: QYBCOSRUKXCALD-GHHTXBMSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human AChR alpha3beta4 transfected in human HEK293 cells assessed as decrease in epibatidine-induced calcium influx incubated for 1 hr by fluo-4 dye based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.44, ALogP 4.15, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(C(F)(F)F)cc3)cs1)C2
InChIKey: MDPBHCFNPGCPPP-NQAVGREPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 33740 nM (pChEMBL 4.46999979019165)
Descriptors: MW 380.44, ALogP 4.85, HBA 5, HBD 1, PSA 40.52, QED 0.77
Compound (SMILES): COC(=O)c1ccc(-c2snc3cc(-c4ccc(OC)c(OC)c4)cnc23)cc1
InChIKey: PHZORPCBLLGBBO-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.46, ALogP 4.83, HBA 7, HBD 0, PSA 70.54, QED 0.44
Compound (SMILES): COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCn3cccn3)C2)c2ccccc12
InChIKey: YICKOMQHIIMZAW-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 570.7, ALogP 5.58, HBA 7, HBD 1, PSA 77.21, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CCN(CCC#Cc1ccccc1)CC2O
InChIKey: UWYHMTSNLUMHKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 321.42, ALogP 3.03, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): COc1ccc(Nc2nc(NC3CCCC3)nc3c2cnn3C)cc1
InChIKey: YCBUUZJSHZPFQG-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 338.42, ALogP 3.47, HBA 7, HBD 2, PSA 76.89, QED 0.74
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)c3ccccc3)cccc12
InChIKey: ZCCHJKYJXUWWPB-SANMLTNESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.65, ALogP 5.04, HBA 4, HBD 3, PSA 104.37, QED 0.29
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccccc3CC(F)(F)F)n2)s1
InChIKey: KXQMKYSYFLEGEO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.44, ALogP 5.73, HBA 5, HBD 1, PSA 37.81, QED 0.64
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCOCC4)ncc3Cl)ccc21
InChIKey: TYQDALPAKJUICD-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 446.94, ALogP 2.52, HBA 9, HBD 2, PSA 97.44, QED 0.6
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RQZQWZOLFQGSJI-GBZMSPQKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 2829.43
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]3CN4CCc5c([nH]c6ccccc56)[C@]4(C[C@H]12)O3
InChIKey: OVRROYYXOBYCSR-GTLZZGQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 544.56, ALogP -0.56, HBA 11, HBD 5, PSA 163.17, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: SMISDIGCWQEHKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.91, ALogP 0.93, HBA 6, HBD 3, PSA 143.63, QED 0.56
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(Cl)ccc2n1CC(=O)NC1CCCC1
InChIKey: OSGCNYMJDFKCJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 403.95, ALogP 3.54, HBA 4, HBD 1, PSA 46.5, QED 0.8
Compound (SMILES): CCC1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1
InChIKey: UCRLEZFMSQXFMZ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.9, ALogP 1.25, HBA 5, HBD 2, PSA 115.89, QED 0.66
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DKEFOXDSNWGOMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.96, ALogP 3.2, HBA 4, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): COc1ccc2cc(C(=O)CCN3CCCC3)c(=O)oc2c1.Cl
InChIKey: FJBHCOYPVWJQLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 53120 nM (pChEMBL 4.28000020980835)
Descriptors: MW 301.34, ALogP 2.47, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(C)=O)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: XJFYKQGOQBBVJC-GSJVLKJMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 809.03, ALogP 8.68, HBA 8, HBD 2, PSA 124.6, QED 0.14
Compound (SMILES): CC(C)Nc1nccc(-c2ccc3c(c2)C(=O)N(C(CO)c2cccc(Cl)c2)C3)n1
InChIKey: BZEWIPPKSPNWQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 422.92, ALogP 4.31, HBA 5, HBD 2, PSA 78.35, QED 0.62