lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cnc(NC(=O)[C@@H](C)c2ccc(NC(C)=O)cc2)s1
InChIKey: HOCNIFWVFFJCFT-NSHDSACASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.44, ALogP 3.8, HBA 4, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VZTZKMBPGVDXOS-YXKTVTGNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 946.12, ALogP -0.91, HBA 12, HBD 9, PSA 335.46, QED 0.06
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1OC
InChIKey: GKFGCLBLIUJSPT-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 566.62, ALogP 4.22, HBA 9, HBD 4, PSA 150.47, QED 0.23
Compound (SMILES): Cc1ccc(N2CCN([11CH3])CC2)c2oc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c12
InChIKey: JKPWOPNZKYPRPZ-JVVVGQRLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cavia porcellus
UniProt: O08892
Assay: Binding affinity to guinea pig 5-HT1B receptor assessed as inhibition constant by autoradiographic analysis
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 462.55, ALogP 2.94, HBA 7, HBD 1, PSA 78.26, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccc(F)cc1
InChIKey: GIMLTJKTWJKZGR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.41, ALogP 4.99, HBA 4, HBD 1, PSA 42.99, QED 0.53
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2nc(-c3cncs3)nc3[nH]ccc23)CC1
InChIKey: SACZJKLECHVYGF-JOCQHMNTSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 401.49, ALogP 2.79, HBA 7, HBD 2, PSA 102.02, QED 0.59
Compound (SMILES): CCCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: KSVKCLHGYDELFR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 353.47, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: CFKJBYBITQHAID-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 604.13, ALogP 5.36, HBA 7, HBD 1, PSA 90.48, QED 0.31
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCC3)c3cc(OC)cc(OC)c3n2)cc1
InChIKey: BHFPWDDJHAZZKV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 helicase-associated activity using 5'- AGT CTT CTC CTG GTG CTC GAA CAG TGA CCy3-3', 5'- BHQ-2-GTC ACT GTT CGA GCA CCA CCT CTT CTG A-3' DNA as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins in the presence of ATP by fluorescent-based helicase unwind assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.55, ALogP 5.18, HBA 6, HBD 0, PSA 53.05, QED 0.44
Compound (SMILES): Cl.O=C([C@@H]1CCCN(c2cccc(OC3(C(=O)N4CCNCC4)CCCC3)c2)C1)N(Cc1ccc(-c2cn[nH]c2)cc1)C1CC1
InChIKey: MDGAJLAUDZNEKI-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length 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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 596.78, ALogP 4.61, HBA 6, HBD 2, PSA 93.8, QED 0.38
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4ccc(F)c(F)c4)CC3)ccc21
InChIKey: RTCBVXFDQGRSDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 371.43, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2/Cc3cc(OC)ccc3C2=O)cc1
InChIKey: RCWXHDBGQZGVNI-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 335.45, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cc1cccc(C#N)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: WNBPTBDGIJASMQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LLTWUQWCIITFCB-WYSCSQHCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.65, ALogP 5.55, HBA 8, HBD 1, PSA 87.22, QED 0.31
Compound (SMILES): CC(=O)n1cnc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: CHGPLBNMJBDSJM-NJCCJZKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 521.75, ALogP 5.66, HBA 5, HBD 0, PSA 64.43, QED 0.48
Compound (SMILES): C#CCOc1cc2ccccc2cc1C(=O)NC1=CC(=O)C2OC2C1O
InChIKey: TUKQMKFZMROWIG-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 349.34, ALogP 1.18, HBA 5, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): Cc1n(Cc2ccccc2)cc[n+]1CN1C(=O)c2ccccc2C1=O.[Br-]
InChIKey: WLNDIGDIBKDGJC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 48.26 nM (pChEMBL 7.320000171661377)
Descriptors: MW 332.38, ALogP 2.39, HBA 3, HBD 0, PSA 46.19, QED 0.54
Compound (SMILES): Cc1nc(C)c(C(=O)OCCCOC(=O)c2ccccn2)nc1C
InChIKey: YBHRKLIWOBSYIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 329.36, ALogP 2.2, HBA 7, HBD 0, PSA 91.27, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc43)cc(=O)oc2c1
InChIKey: VVBRRWCZJGFFJC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressing in human HEK293 cell membranes under dark condition by radioligand based competition binding assay
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.57, ALogP 4.47, HBA 8, HBD 1, PSA 103.01, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3cc(Cl)ccc3n2)cc1OC
InChIKey: ZOUAUEFWGIITBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 765.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 526.01, ALogP 4.19, HBA 6, HBD 2, PSA 120.61, QED 0.36
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CC[C@@H](c3ccncc3)C[C@H]2C)c1
InChIKey: VZCZWMCVWVMSHB-GPMSIDNRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 353.47, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c([C@H]3CC[C@H](NC(C)=O)CC3)cc12
InChIKey: SJZYXKHYMQBGPC-KOMQPUFPSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.45, ALogP 4.54, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(O)c1ccc(SCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: GGFPRYDHONCEPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.88, ALogP 7, HBA 4, HBD 2, PSA 79.12, QED 0.29
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)cccc1C(F)(F)F
InChIKey: RKWFDZPCFOPRML-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 431.46, ALogP 4.67, HBA 6, HBD 1, PSA 63.17, QED 0.65
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: YESZSKJQWACRAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 531.52, ALogP 6.05, HBA 8, HBD 2, PSA 99.53, QED 0.25
Compound (SMILES): Cc1c2cc[nH]c(=O)c2c(C)c2c1[nH]c1ccc(OC(=O)c3ccccc3)cc12
InChIKey: BPGBAEXPBQHBSV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human recombinant LIMK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.42, ALogP 5, HBA 3, HBD 2, PSA 74.95, QED 0.33
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc(N)c(C#N)c4)ccc3C2=O)c1
InChIKey: QHGWNRZWFWSPCS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 400.44, ALogP 3.25, HBA 6, HBD 1, PSA 101.47, QED 0.72
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)F)c1
InChIKey: HXRHQLSAMGVMPZ-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.38, ALogP 4.65, HBA 7, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCN(C(=O)c3nn(C)c4ccccc34)CC2)CC1
InChIKey: UDFSBKOWQSCWPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.6, ALogP 2.16, HBA 7, HBD 0, PSA 57.08, QED 0.56
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2ccccc2)cc1
InChIKey: PCVNESMTNLXHLQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorescent as substrate measured for 15 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 288.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 269.35, ALogP 3.07, HBA 3, HBD 3, PSA 53.16, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC[C@@H](NC(=O)C4CC4)C3)n[nH]2)cc1
InChIKey: HMAKWDAYIZVBCK-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 1.83, HBA 4, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCC(C)(C)CC2)n1
InChIKey: FNVYRESLXXNEMK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 677 nM (pChEMBL 6.169000148773193)
Descriptors: MW 410.35, ALogP 5.66, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O
InChIKey: WBDMHJFKPACPKA-VWLOTQADSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 catalytic domain expressed in Escherichia coli using p-nitrophenyl phosphate as substrate by spectrophotometric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.53, ALogP 5.42, HBA 5, HBD 0, PSA 69.67, QED 0.26
Compound (SMILES): NC(=O)[C@@H]1[C@H](F)CCN1c1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2
InChIKey: YIMYLBMXJKDZJF-INWMFGNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.289 nM (pChEMBL 9.539999961853027)
Descriptors: MW 469.4, ALogP 2.23, HBA 7, HBD 1, PSA 102.92, QED 0.69
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: KIUMVVAYLFHSSB-AVBTWRTFSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.44, ALogP 6.22, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)c1
InChIKey: CDRXDEUIWRBFJO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.51, ALogP 3.61, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc[nH]4)oc23)c1
InChIKey: BWALAYQEQUFOGH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 526.52, ALogP 5.02, HBA 7, HBD 2, PSA 119.22, QED 0.31
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5cccc(F)c5)no4)cn3)cc21
InChIKey: SFGFREPWMHVLOR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 687.65, ALogP 6.52, HBA 10, HBD 0, PSA 111.64, QED 0.16
Compound (SMILES): CCOC(=O)[C@H](CS)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: SIDWOAJAWFKQRU-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 518.62, ALogP 1.95, HBA 10, HBD 4, PSA 127.88, QED 0.17
Compound (SMILES): Cc1cc(Oc2ccccc2)c(C(C)C)cc1NC(=O)c1c(O)nn2ccccc12
InChIKey: HLAPQJIQMWVQKM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.47, ALogP 5.52, HBA 5, HBD 2, PSA 75.86, QED 0.46
Compound (SMILES): CCC(CN)=C1CN(c2nc(Oc3cnc(C4CC4)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1
InChIKey: UPKWEBQBHXJATH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.54, ALogP 4.24, HBA 8, HBD 3, PSA 117.87, QED 0.34
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](COCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: UWAZOIAUTVXDSR-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.47, ALogP 3.12, HBA 7, HBD 5, PSA 164.48, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)C1)C1CC1
InChIKey: TVPIVZXBWXQEDN-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 342.37, ALogP 1.96, HBA 3, HBD 2, PSA 78.09, QED 0.89
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3c(F)cc(-c4cc(F)cc(C#N)c4)cc3F)c2=O)n[nH]c1=O
InChIKey: RDBPRNFBYWFTTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 521.38, ALogP 4.09, HBA 7, HBD 1, PSA 105.7, QED 0.4
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3cn[nH]c23)[C@H]2C=C[C@@H]1C2
InChIKey: FKAXLPVXSGFNEG-SPLQCWDRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.53, ALogP 2.42, HBA 7, HBD 4, PSA 141.92, QED 0.42
Compound (SMILES): CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIKey: VYTCJYNMSRKCFX-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.25, HBA 5, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): COC(=O)C1CCN(Cc2ccc(-n3cc(-c4ccc(C(C)(C)C)cc4)nn3)cc2)CC1
InChIKey: FPSOTOYAUDAJHH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 4.62, HBA 6, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(S(C)(=O)=O)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: IQWDSTSPBNAEEP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 578.48, ALogP 6.16, HBA 6, HBD 1, PSA 93.56, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(Sc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cncs3)nc2c1
InChIKey: ABBSGFODBZCZGU-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.5, ALogP 2.26, HBA 9, HBD 2, PSA 114.25, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIKey: RCABFTYLXOIPID-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 594.76, ALogP 8.7, HBA 4, HBD 1, PSA 61.46, QED 0.22
Compound (SMILES): CN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(F)cccc4Cl)c[nH]3)cn2)CC1
InChIKey: ZPIZJOMJBXQTAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.88, ALogP 2.83, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1-c1nc(-c2cccc(F)c2)no1
InChIKey: QWAPQGDUHGMNIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.34, ALogP 2.2, HBA 6, HBD 1, PSA 108.31, QED 0.77
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(OC)c1
InChIKey: FTQYTAVYGRCXNG-JXAWBTAJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.43, ALogP 4.97, HBA 5, HBD 2, PSA 91.58, QED 0.39
Compound (SMILES): CCN(CC)CC.O=C1CC(=O)N(c2cccc(-c3noc(=S)[nH]3)c2)c2cc(Br)c3ccccc3c2N1
InChIKey: JUGVPLOHTDOKJN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 481.33, ALogP 5.32, HBA 5, HBD 2, PSA 91.23, QED 0.3
Compound (SMILES): CCNC(=O)OCC1=CC[C@@H]2C(C(=O)OC)=COC(OC(=O)NCC)[C@H]12
InChIKey: VVLJWIVYTSOGSA-HNVBAWDGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 61220 nM (pChEMBL 4.210000038146973)
Descriptors: MW 368.39, ALogP 1.45, HBA 7, HBD 2, PSA 112.19, QED 0.41
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCCC3)cc2C)C1
InChIKey: IMJTYLDKILAIKM-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 546.65, ALogP 4.91, HBA 7, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): CN1CCC(CO)n2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: VKBLZFMVHIUXMT-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.86, ALogP 2.27, HBA 5, HBD 2, PSA 90.7, QED 0.78
Compound (SMILES): Cc1ccc(NC(=S)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl
InChIKey: KSJVAYBCXSURMQ-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of GST-tagged HRAS (1 to 166 residues) (unknown origin) assessed as inhibition of mSOS1 mediated nucleotide exchange by [35S]GTPgammaS based liquid scintillation counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.8, ALogP 4.8, HBA 6, HBD 3, PSA 122.37, QED 0.34
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(C(C)(C)C)cc12
InChIKey: CTNZNIINPDYNCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor measured by radioligand-based affinity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.41, ALogP 4.03, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): CCc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: NHCKRDWMBJBIDQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 432.33, ALogP 3.13, HBA 6, HBD 1, PSA 90.29, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)[C@@H](N)CC[C@@H](C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)NCc2ccccc2)cc1
InChIKey: SNYWUJDOOBEYST-FRWVVBMCSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 604.71, ALogP 1.05, HBA 12, HBD 6, PSA 195.69, QED 0.12
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2Cc1ccc(-c2ccncc2)cc1
InChIKey: HBPDGHDLZZGMSQ-NOZRDPDXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.54, ALogP 3.62, HBA 4, HBD 1, PSA 56.67, QED 0.84
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CCC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: OWLCMFWGWOITQX-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length 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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 584.77, ALogP 4.46, HBA 6, HBD 2, PSA 93.8, QED 0.39
Compound (SMILES): COc1cccc(Cn2ccc3cc(-c4cnc5[nH]ccc5c4)ccc32)c1
InChIKey: LQYYCWAMFYGKEB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 5.24, HBA 3, HBD 1, PSA 42.84, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O
InChIKey: FZVRFIYIHJDHAP-XTHXRYATSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2257.6
Compound (SMILES): Nc1ccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIKey: JMEMSSLPBBCSSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.79, ALogP 5.77, HBA 4, HBD 3, PSA 89.27, QED 0.5
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2cc3sc(NC(=O)C4CC4)nc3cc2F)ccc1F
InChIKey: BQLWMSXWRKLECS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) by Kinomescan method
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 547.51, ALogP 6.92, HBA 5, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CC4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3=CC12
InChIKey: QMOOMZKACJCRDD-KGRUJLHOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 651.74, ALogP 5.59, HBA 7, HBD 1, PSA 118.66, QED 0.26
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(-c4ccccc4)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: KKGROCOPOYFJKZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 576.49, ALogP 8.42, HBA 4, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): O=C(O)c1nc(Cc2ccc(F)cc2F)[nH]c(=O)c1O
InChIKey: AMZRNUGDWPCABE-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.2, ALogP 1.04, HBA 4, HBD 3, PSA 103.28, QED 0.78
Compound (SMILES): CCCCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: BNEMOONNXBNRSX-PDGQHHTCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.44, ALogP 3.92, HBA 6, HBD 2, PSA 81.18, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HLZLDBMTUCMZLC-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 316.38, ALogP 2.45, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3)CC2)c1
InChIKey: SQSIIZGBYLJBMN-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.43, ALogP 2.68, HBA 4, HBD 1, PSA 57.7, QED 0.93
Compound (SMILES): COC1CCN(c2cc(-c3ccccc3)nc(C(=O)NN)n2)C1
InChIKey: IDOWMFWXLKBXJF-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 313.36, ALogP 0.97, HBA 6, HBD 2, PSA 93.37, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: ZYOSGTAOCVADAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.49, ALogP 5.85, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(C#N)c(F)c2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: PDEPSHANNXGSSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.48, ALogP 5.76, HBA 7, HBD 2, PSA 120.64, QED 0.4
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCC(C)C2CCCCC2)s1.O=C(O)C(F)(F)F
InChIKey: YGZFQTUDVGZKGM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.54, ALogP 2.61, HBA 4, HBD 3, PSA 105.29, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: IURIAIPVEFNTNH-NSOVKSMOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 636.19, ALogP 3.11, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): CN(c1cnccc1SCCCC(=O)[O-])c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: QQRUEXZDXZNFKG-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 377.47, ALogP 4.83, HBA 5, HBD 1, PSA 77.22, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(O)cc1
InChIKey: ZPHQKYQWQLYSDS-DNZIZEQUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 554.64, ALogP 1.76, HBA 8, HBD 6, PSA 176, QED 0.16
Compound (SMILES): CCOc1ccc(C(=O)Oc2cncc(-c3cnn(-c4ccccc4)c3)c2)cc1
InChIKey: UYDKGSBKLBBYKR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.42, ALogP 4.55, HBA 6, HBD 0, PSA 66.24, QED 0.46
Compound (SMILES): CSCC[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: TXRXSTLBPVIGRX-VKJDRHFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 1004.2
Compound (SMILES): Cc1c(Cc2ccccc2)c(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1cnn2C
InChIKey: AJPYVLJMZNIFJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 456.34, ALogP 4.72, HBA 6, HBD 3, PSA 96.76, QED 0.3
Compound (SMILES): NC(=O)C[C@H](NC(=O)Nc1ccc(Oc2nc(N)nc3[nH]ccc23)cc1)C(=O)O
InChIKey: PVSALMDOLIQQGE-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 399.37, ALogP 0.78, HBA 7, HBD 6, PSA 198.34, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: DONGPEXMSOFTPK-ZCZXGNTBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1492.1
Compound (SMILES): O=C(Cc1ccc(OC(F)F)cc1)Nc1cccc(O)c1
InChIKey: CQXDOISEJBSGAZ-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-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 380.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 293.27, ALogP 3.17, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CC1CCC(N2CCc3c(-c4ccc(CN5CCC[C@H]5C)c(F)c4)cnc(N)c3C2=O)CC1
InChIKey: NCSOXYHHFXDNEU-IDYZSHNDSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 450.6, ALogP 5.03, HBA 4, HBD 1, PSA 62.46, QED 0.71
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(N(C)C4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: KXXPTZARAJOSGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.04, ALogP 5.24, HBA 8, HBD 3, PSA 97.89, QED 0.31
Compound (SMILES): CN1CC[C@H](n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)[C@@H](F)C1
InChIKey: PJQPSGZYLYTMQG-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.5, ALogP 2.45, HBA 9, HBD 2, PSA 92.9, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@H]4OC(=O)C[C@@H](O)[C@]5(C)[C@@H]4[C@@]3(C)CC[C@H]5C(=C)C)[C@@H]12
InChIKey: BYCBJBLIOKGBPB-YQIBJACNSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal his-tagged human ASK1 (649 to 946 residues) expressed in Escherichia coli using [gamma-32p]ATP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 369.96 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.68, ALogP 5.77, HBA 4, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): Cc1c(COc2ccc(CN(C)CCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: ZGSLECSJSRKRPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.53, ALogP 5.1, HBA 4, HBD 2, PSA 61.8, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cccc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: CCRNOXYWVULEEE-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 480, ALogP 5.8, HBA 4, HBD 2, PSA 70, QED 0.43
Compound (SMILES): CC1CCC(N2CCc3c(-c4ccc(CN5CCC[C@H]5C)cc4)cnc(N)c3C2=O)CC1
InChIKey: QPRFLHHDQOLCJS-GSVIPDFHSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.61, ALogP 4.89, HBA 4, HBD 1, PSA 62.46, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
InChIKey: VQINULODWGEVBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) assessed as enzyme remaining activity by scanMAX kinase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 600.12, ALogP 6.68, HBA 8, HBD 1, PSA 95.95, QED 0.25