lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1ccc(OCc2ccccn2)c(-c2cn(C)nn2)c1
InChIKey: PXCVJESJJFPBNT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.21, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): O=C(O)c1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIKey: VLFLKWDYQOWAGM-YYADALCUSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 537.18, ALogP 6.98, HBA 2, HBD 1, PSA 52.9, QED 0.37
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCCCC3)cc2)cc1
InChIKey: CDQXGCQZMLFFAC-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 456.63, ALogP 5.7, HBA 5, HBD 2, PSA 73.06, QED 0.48
Compound (SMILES): COc1cccc(N2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: WWSKPWNVXNIOTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.46, ALogP 2.5, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC(C)C)c(C)c4OC)cc3s2)cc1
InChIKey: BGQCPYZRDGXROW-IBGZPJMESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 579.74, ALogP 6.63, HBA 8, HBD 2, PSA 98.78, QED 0.19
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)[C@H]2CCC[C@H](N)C2)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: FDVFIHNRASKSHW-JPEVSJSWSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1000.21
Compound (SMILES): FC(F)(F)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: MAAMPUFPSOWWKS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.29, ALogP 4.14, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)cc2C(=O)N(C)C)CC1
InChIKey: LMJSHYFDSZRXBO-VWLOTQADSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA assessed as decreased enzymatic reactions measured after 1 hr by mobility shift assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 599.09, ALogP 4.21, HBA 8, HBD 2, PSA 96.94, QED 0.42
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)NCCCCC(=O)NO)[C@@H]3C
InChIKey: ZSJMYAWSDRXBNH-JTGKHUTCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 724.86, ALogP 6.95, HBA 9, HBD 5, PSA 188.39, QED 0.06
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(CC(C)C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: SZIKJNMGJOMJSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.1, ALogP 6.57, HBA 5, HBD 1, PSA 85.6, QED 0.3
Compound (SMILES): COc1cc(-c2cccc3nc(-c4cccs4)oc23)cc(OC)c1OC
InChIKey: MALBJLVKHLTIRS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4 CAT (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.43, ALogP 5.25, HBA 6, HBD 0, PSA 53.72, QED 0.48
Compound (SMILES): CCC(=O)N1CC[C@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: QFNLFZMBIFONJN-FQEVSTJZSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 505.62, ALogP 2.79, HBA 9, HBD 1, PSA 95.83, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(SC(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HEFTWAROQCHLRU-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 558.57, ALogP 7.35, HBA 6, HBD 1, PSA 82.06, QED 0.23
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCNC(=O)c2cc3ccccc3o2)c1O
InChIKey: MQXNRLRUBRWERN-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 528.05, ALogP 4.77, HBA 6, HBD 3, PSA 104.04, QED 0.31
Compound (SMILES): O=C(NCCF)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
InChIKey: KUEGPKAGLIOYPU-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.42, ALogP 4.48, HBA 3, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): CCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: WDLJJVFYUVUBPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.47, ALogP 6.07, HBA 6, HBD 1, PSA 88.63, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1.Cl
InChIKey: NFUJJMVXDASVHY-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of KLK6 (unknown origin) assessed as release of AMC fluorescent product using Boc-QAR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 298.39, ALogP 3.4, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: NSHQSXPCCFLJPR-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 590.08, ALogP 6.79, HBA 4, HBD 3, PSA 110.52, QED 0.17
Compound (SMILES): CCOC(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: LFSYUHOUKZYIHP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 297.35, ALogP 3.02, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c(C)c1
InChIKey: JCDRRUYBIKEVNW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.54, ALogP 3.51, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2cc(=O)[nH]c(N3C[C@@H]4C[C@@H]4[C@@H]3Cc3ccccc3)n2)CCO1
InChIKey: KREZBWKMMRSYDH-UBDQQSCGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 366.46, ALogP 2.06, HBA 5, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: SJTLJARLFGXAOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 369.37, ALogP 3.64, HBA 6, HBD 3, PSA 109, QED 0.45
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]c(C)c(Cc3ccc(C(F)(F)F)nc3)c2C#N)no1
InChIKey: GTVWUSWBTQZODL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.39, ALogP 3.99, HBA 5, HBD 2, PSA 107.6, QED 0.65
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2)C1
InChIKey: OIFKNKKBWPBDRF-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to recombinant unphosphorylated human GST-tagged BTK kinase domain (389 to 659 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.6, ALogP 4.67, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)cc21
InChIKey: SUOMEPOKHNAXGW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.47, ALogP 7.79, HBA 5, HBD 1, PSA 71.5, QED 0.28
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4ccnn4C)cc3oc2=O)c1
InChIKey: DSROPRVBFIMNDK-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.49, ALogP 4.74, HBA 6, HBD 2, PSA 97.36, QED 0.43
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cc(F)c(F)c(F)c1
InChIKey: NRBAZPFPAUEWEE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.4, ALogP 4.33, HBA 3, HBD 2, PSA 61.02, QED 0.64
Compound (SMILES): CCN1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CC1
InChIKey: RDWKGBNMMQPPNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.84, ALogP 5.31, HBA 3, HBD 1, PSA 27.63, QED 0.79
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: DADGJAZOHPBTCZ-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 392.47, ALogP 2.03, HBA 8, HBD 1, PSA 101.72, QED 0.71
Compound (SMILES): CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cn1
InChIKey: QDLODTFUXZFSIW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): C/C=C/C(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: WSLTZZHASKFYOG-NTSMAEHXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 519.02, ALogP 6.32, HBA 5, HBD 3, PSA 85.94, QED 0.26
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: RYJBGMLJVKGXIT-NYYWCZLTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 298.36, ALogP 4, HBA 3, HBD 1, PSA 54.37, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZXJQDXWAIPVBTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.4, ALogP 3.19, HBA 5, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](O)(C(F)(F)F)CC2
InChIKey: SVXRCJNQGRCWDP-MHZLTWQESA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 566.59, ALogP 3.35, HBA 10, HBD 2, PSA 104.34, QED 0.34
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(c21)CC(=O)N3
InChIKey: KLJVGMZPVZAMEK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using 7-ethoxyresorufin as substrate substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.37, ALogP 2.84, HBA 5, HBD 1, PSA 84, QED 0.85
Compound (SMILES): COc1ncccc1-c1ccc(CO[C@H]2C[C@@H](N=C=S)C2)c(F)c1
InChIKey: SZSHRNWSASPCRM-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 303.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.41, ALogP 4.05, HBA 5, HBD 0, PSA 43.71, QED 0.59
Compound (SMILES): CCOCCN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: XEIMRLABNCQKLC-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 602.78, ALogP 3.95, HBA 7, HBD 2, PSA 103.03, QED 0.3
Compound (SMILES): CCn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cn3c2=O)cn1
InChIKey: LICZMDARQHMMSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.58, ALogP 3.73, HBA 9, HBD 1, PSA 85.92, QED 0.37
Compound (SMILES): Cc1cc(C)c2c(c1)C(C(=O)NC(C)(C)C)(N1CCC1=O)C(=O)N2
InChIKey: AAGONSNLOPDKSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.4, ALogP 1.6, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Nc1nc(Cl)c2nc(N)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIKey: FTFFKSRGYUMYQY-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.62, ALogP 2.18, HBA 8, HBD 2, PSA 114.1, QED 0.64
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cccc(Cl)c3)[C@@H]1CO2
InChIKey: QYLUGTRKTMWTBF-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 430.93, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=C(NC1(C(=O)O)CC1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: IDQHOHSXXCXYJU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.77, ALogP 4.24, HBA 3, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1
InChIKey: KPBFDXQBAADFBS-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.53, ALogP 4.5, HBA 8, HBD 1, PSA 107.71, QED 0.39
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)c(C(N)=O)n1N
InChIKey: MQSYLZOXYQUGAM-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.52, ALogP 2.12, HBA 8, HBD 3, PSA 173.02, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FBFNOTYMUDSZOW-UXCLJVHYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.33, ALogP -2.5, HBA 7, HBD 5, PSA 159.18, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(C)c3c(c2)[nH]c2ccc(C4CCN(CC(C)(C)O)CC4)cc23)cc(C)n1
InChIKey: YLNCBZVZEPUMGA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 in HEK-Blue hTLR7 cells assessed as reduction in gardiquimod-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 441.62, ALogP 6.26, HBA 3, HBD 2, PSA 52.15, QED 0.39
Compound (SMILES): O[C@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: ZZHQZFYDXFWGDL-IOWSJCHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 450.63, ALogP 5.17, HBA 3, HBD 3, PSA 44.29, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O
InChIKey: YWGLEVDORCJBLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.28, ALogP 2.18, HBA 7, HBD 3, PSA 142.91, QED 0.27
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(S(C)(=O)=O)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RNOGFYURWHXLGG-WDSOQIARSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.65, ALogP 3.65, HBA 7, HBD 2, PSA 100.35, QED 0.65
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc(C(=O)OCC(=O)N(C)C)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: URVGMSBCAUNNDU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 602.65, ALogP 7.16, HBA 4, HBD 0, PSA 66.92, QED 0.22
Compound (SMILES): CCCN1CC(=O)N(Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: HLJYEMZWRYNXCA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 291.31, ALogP 0.98, HBA 4, HBD 2, PSA 89.95, QED 0.48
Compound (SMILES): S=c1[nH]c2c(Cl)cccc2s1
InChIKey: MYBFPRUVQGKNIV-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 201.7, ALogP 3.61, HBA 2, HBD 1, PSA 15.79, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: ZRZMDCHNSYOWLV-XWLVAGECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1719.19
Compound (SMILES): Cc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)c(C)c1
InChIKey: AQMKMCARNBUSHS-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.35, ALogP 2.8, HBA 5, HBD 3, PSA 87.12, QED 0.65
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C(N)c1cccc(Cl)c1
InChIKey: JMXCOZRAISPELW-IQXGBBENSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 552.08, ALogP 2.55, HBA 10, HBD 4, PSA 170.52, QED 0.29
Compound (SMILES): COc1cccc(OC)c1-c1ccc2c(Nc3ccnc(-c4cc(F)ccc4F)c3)ccnc2c1
InChIKey: VVLHMBWMVMBVRL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 162.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 469.49, ALogP 7, HBA 5, HBD 1, PSA 56.27, QED 0.29
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2ccccc2)n1
InChIKey: LEXSRVMWXAFLMV-BPUTZDHNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.45, ALogP 1.89, HBA 5, HBD 3, PSA 96.25, QED 0.75
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3ccc(Cl)cc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KQIHNPUEKPNRRI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 512.01, ALogP 4.58, HBA 7, HBD 1, PSA 93.89, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(F)cc2)cc1
InChIKey: SHZTXZZEIYEWMD-MFOYZWKCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 260.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.33, ALogP 1.24, HBA 4, HBD 2, PSA 101.62, QED 0.65
Compound (SMILES): Cc1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: QYAFLLYBEKVBOD-ALXJQNPVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 375.49, ALogP 3.1, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NAAAZTBWVPSSHE-VJBMBRPKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 490.65, ALogP 4.92, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): CCCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: SQIDKIAAAWJNSS-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.32, ALogP 3.34, HBA 3, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(OC)c(O)cc2OC)C(C)C)cc1
InChIKey: BONGILNHCJAIJB-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 600.73, ALogP 3.54, HBA 8, HBD 3, PSA 134.63, QED 0.24
Compound (SMILES): CC(C)C[C@@H](NC(=O)NC1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO
InChIKey: LTZINOGNMUSAIU-CQSZACIVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.46, ALogP 1.15, HBA 6, HBD 5, PSA 135.27, QED 0.37
Compound (SMILES): NC(=O)Cc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: VWBMKFNCCBSKQL-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.42, ALogP 4.35, HBA 5, HBD 2, PSA 111.1, QED 0.44
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(OC)c3)cccc21
InChIKey: PSFGSBZKKZNFJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 28730 nM (pChEMBL 4.539999961853027)
Descriptors: MW 337.49, ALogP 4.24, HBA 3, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(OCC2CCOCC2)c(-c2cn(C)nn2)c1
InChIKey: CESWCVIUMAWTOL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 344.42, ALogP 2.04, HBA 6, HBD 1, PSA 78.27, QED 0.87
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3CO)sc2c1.O=CO
InChIKey: QAAHEJINVUMYJE-OJERSXHUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 31.79 nM (pChEMBL 7.5)
Descriptors: MW 339.42, ALogP 3.23, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C)CSCC(O)CSc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WKGYGELJQPBBCV-VYRBHSGPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.69, ALogP 2.2, HBA 7, HBD 3, PSA 126.56, QED 0.41
Compound (SMILES): C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIKey: HQKVWXLIBNKFCS-OEAGFLSSSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.95, ALogP 5.49, HBA 4, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): Cc1ccc(COC2CN(C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)C2)cc1C(F)(F)F
InChIKey: XFKUOCFAZDPZFZ-QGGXVJLZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 398.38, ALogP 2.63, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN5CCCCC5C4)cn3)ncc2Cl)c1
InChIKey: QKDRVNVJLPIYKX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.96, ALogP 5.71, HBA 7, HBD 2, PSA 69.21, QED 0.46
Compound (SMILES): Fc1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1-c1nnn[nH]1
InChIKey: XHQCQHCEHGPFQM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.71, ALogP 4.26, HBA 4, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: JNIQPWWGQWIPLQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at human FXR LBD assessed as induction of biotinylated coactivator SRC1 peptide recruitment measured after 2 hrs by FRET assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.48, ALogP 5.19, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: MNGHEAPDIWGAHE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.78, ALogP 4.49, HBA 3, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): COCc1cc2cc(/C(=N\O)Nc3cccc(F)c3)ccc2o1
InChIKey: LPVCFPPLMUHHOA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.32, ALogP 3.97, HBA 4, HBD 2, PSA 66.99, QED 0.33
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nnc1-c1ccncc1
InChIKey: FJGMSTGHAUPHKC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 11840 nM (pChEMBL 4.929999828338623)
Descriptors: MW 442.55, ALogP 4.65, HBA 7, HBD 2, PSA 98.72, QED 0.23
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: SAQVPJZBCVDTKY-UZGNFBRWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 688.82, ALogP 5.59, HBA 8, HBD 5, PSA 136.15, QED 0.1
Compound (SMILES): O=C(NC(CO)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: GHUIVNHUDJUUNW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.45, ALogP 2.87, HBA 5, HBD 3, PSA 85.69, QED 0.48
Compound (SMILES): NC(=O)c1cnn(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)c1
InChIKey: BNUPTMHJHZSOAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.39, ALogP 1.83, HBA 7, HBD 2, PSA 111.61, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccc4ccccc4c3)C2=O)cc1
InChIKey: VASIJDVKPALGMR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.54, ALogP 4.53, HBA 4, HBD 2, PSA 89.95, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)cc2C(=O)N2CCSCC2)CC1
InChIKey: NZIBMWIIYQHEQI-MHZLTWQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA assessed as decreased enzymatic reactions measured after 1 hr by mobility shift assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 657.19, ALogP 4.7, HBA 9, HBD 2, PSA 96.94, QED 0.38
Compound (SMILES): CC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1
InChIKey: LOOCBXNRYHTANC-KGLIPLIRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.45, ALogP 2.53, HBA 8, HBD 3, PSA 119.64, QED 0.69
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5nccn6ncnc56)CC4)C3=O)c(=O)oc2c1
InChIKey: HKHWLKVMPPAMSB-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 544.62, ALogP 2.52, HBA 10, HBD 1, PSA 129.18, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)Nc2oc3ccccc3c2C)cc1S(N)(=O)=O
InChIKey: UJSAMAWQOSGDLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 290.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.41, ALogP 3.34, HBA 4, HBD 3, PSA 114.43, QED 0.67
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl
InChIKey: TUOSAPKOJRLJAP-JZFXKNFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 726.13, ALogP 3.95, HBA 12, HBD 5, PSA 175.78, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: YQGKKRWINAOYAO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant CSF1R using ATP/Ulight-TK peptide incubated for 15 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.47, ALogP 4.92, HBA 6, HBD 2, PSA 95.06, QED 0.4
Compound (SMILES): CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3ccccc3n12
InChIKey: RXTDLTDCTICHTG-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.03, ALogP 5.88, HBA 8, HBD 1, PSA 107.71, QED 0.25
Compound (SMILES): C#CCNC(=O)/C=C/c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: FWYLARHBGAJREV-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into cDNA incubated for 1 hr with DIG-dUTP, biotin-dUTP and dTTP followed by transferring onto streptavidin-coated plate and measured after 1 hr by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 448.49, ALogP 4.14, HBA 7, HBD 2, PSA 123.72, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)[C@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUZNZQZEJJUMBN-GOSISDBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 538.47, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: YAGQNEKRKYPVEJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 326.4, ALogP 3.16, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Cl)s1
InChIKey: PUBSTGHGWFWUTL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.94, ALogP 4.18, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: VXNGRJYOYXAYSC-XNMGPUDCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 442.56, ALogP 4.7, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C(O)c3ccccc3)cc2F)c1
InChIKey: WVBOXESRKOBMTK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.45, ALogP 4.82, HBA 5, HBD 3, PSA 93.17, QED 0.34
Compound (SMILES): CO[C@@](C)(CCC=C(C)C)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIKey: XNTZXBQEXMSOSD-YGOYIFOWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 418.53, ALogP 4.86, HBA 5, HBD 3, PSA 96.22, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2c(O)c(NC(=O)c3cccc(CCC(C)C)c3)c(=O)oc2c1
InChIKey: ORSIWLDPEQXZIP-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 520.61, ALogP 5.45, HBA 6, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1nn(cc1F)C(C)(C)COc1cc-2ccn1
InChIKey: WJKMYXVANYEDFD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.54, ALogP 3.38, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC(Cc3ccccc3)C2)[nH]1
InChIKey: BBPKTGLGWZPYBN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 339.44, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): O=C(Nc1nc2ccc(-c3cncnc3C(F)(F)F)cc2s1)[C@@H]1C[C@@H]1F
InChIKey: SYKVUFPIGNWZSY-SCZZXKLOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 125.66 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.34, ALogP 4.07, HBA 5, HBD 1, PSA 67.77, QED 0.69
Compound (SMILES): CNC[C@@H](Nc1nc(C)nc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: DSLKQMBMFBKGRK-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.4, ALogP 2.55, HBA 5, HBD 3, PSA 92.93, QED 0.63