lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)c1[nH]c(=O)[nH]c(=O)c1O
InChIKey: AJPWVXCQXANIRP-TXEJJXNPSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin) using D31-POPC-HDL as substrate after 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 1.22, HBA 4, HBD 4, PSA 115.05, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NMQUIMIHINHOMQ-FROOAQRNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 1590.9
Compound (SMILES): CC(N(C)c1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: SBPQHDLJGZBWTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.32, ALogP 3.47, HBA 5, HBD 0, PSA 54.8, QED 0.73
Compound (SMILES): Cc1nnc(Nc2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)nc2)o1
InChIKey: XBESUWXKHAMBQU-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-complexed oleate by LC/MS/MS analysis
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 392.46, ALogP 4.93, HBA 6, HBD 2, PSA 101.14, QED 0.61
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(F)c1.Cl
InChIKey: KZNQJENWWBNITI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4823 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.58, ALogP 6, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-LZAGWAHOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccsc1
InChIKey: BYWYOMPEDCPVLV-UZDFUANBSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA using S-2586 as spectrozyme tPA substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 3525 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.68, ALogP 6.99, HBA 5, HBD 0, PSA 47.89, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RSVKLNFEYOXLSV-QYUGSZHDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1606.79
Compound (SMILES): Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LPFRQQSAVVOOFW-FYJGNVAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.38, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccc(OCCF)cc1)CC2O
InChIKey: RPFRSXXUVPQMQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.47, ALogP 3.65, HBA 4, HBD 2, PSA 52.93, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1c[nH]c2ccc(Cl)cc12
InChIKey: JTDQDYHYTWJLPP-INIZCTEOSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 358.78, ALogP 2.95, HBA 3, HBD 4, PSA 102.42, QED 0.56
Compound (SMILES): Fc1cc2nc(-c3cncnc3C(F)(F)F)n(C3CC3)c2cc1F
InChIKey: VNILRKBSTICRTL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 4771 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.26, ALogP 4.13, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: RCLTXVLRVSWDOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.4, ALogP 4.87, HBA 3, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): Clc1cccc(N2CCN(CCCCN3CCc4ncsc4CC3)CC2)c1Cl
InChIKey: PWBXUBVXWIRMLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in dihydrofolate reductase deficient CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.46, ALogP 4.45, HBA 5, HBD 0, PSA 22.61, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cnc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIKey: KTTFYKWLBNOWBT-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.55, ALogP 2.77, HBA 5, HBD 5, PSA 141.19, QED 0.18
Compound (SMILES): CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIKey: SJZFAYIXXFMDOJ-PKLNYTIQSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 889.07, ALogP -2.62, HBA 11, HBD 10, PSA 323.29, QED 0.06
Compound (SMILES): CC(C)(c1cc([C@]23CCOC[C@H]2C3)nc(-c2ccc(NC(=S)NCCO)cc2)n1)S(C)(=O)=O
InChIKey: JBSBDFMWCBMKAU-MWTRTKDXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 490.65, ALogP 2.38, HBA 7, HBD 3, PSA 113.44, QED 0.5
Compound (SMILES): Clc1ccc(C#Cc2nc(N[C@H]3C[C@H]4CC[C@@H]3C4)c3nc[nH]c3n2)s1
InChIKey: ZLZOXDIZMGUNRB-LOWVWBTDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 369.88, ALogP 4.07, HBA 5, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): N#Cc1cccc(-c2ccnc(NC(=O)C3(F)CCCN(C#N)C3)c2)c1
InChIKey: PDHMTOPDYYPOLL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.84, HBA 5, HBD 1, PSA 92.81, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: SROQLMXCVHODOP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 453.46, ALogP 4.67, HBA 5, HBD 2, PSA 83.47, QED 0.42
Compound (SMILES): Nc1nc(N/N=C/c2ccc(N3CCCC3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YVXAEGXMNWSIPE-QPLSIJSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 6625 nM (pChEMBL 5.179999828338623)
Descriptors: MW 454.49, ALogP 0.07, HBA 12, HBD 5, PSA 167.17, QED 0.25
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3F)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KNCGAFJEHZHQTR-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 1.82, HBA 7, HBD 3, PSA 124.16, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1
InChIKey: UEODAJCUTWAUHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 11736 nM (pChEMBL 4.929999828338623)
Descriptors: MW 352.39, ALogP 2.38, HBA 6, HBD 1, PSA 84.83, QED 0.73
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCCO)c1OC
InChIKey: YNBAXJJWAFMOPY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.49, ALogP 2.5, HBA 8, HBD 5, PSA 137.5, QED 0.32
Compound (SMILES): C=CC(=O)N(CC)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: VZROXOWFGUBXPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.57, ALogP 4.86, HBA 6, HBD 2, PSA 110.44, QED 0.37
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CCCCC1
InChIKey: BGKNCLRIKYQHMK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.56, ALogP 5.35, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CC(C)=CCc1cc(/C=C/B(O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BVLWTYPPSPGHHF-CCEZHUSRSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.25
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: HUNNUUNWFGSHFR-APTRMMRNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin assessed as reduction in fibrinolysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.61, ALogP 3.24, HBA 5, HBD 4, PSA 127.31, QED 0.3
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2ccc3c(c2)[C@H](c2cc(O)c4c(c2)OC(C)(C)CC4)[C@@H](c2ccc(O)cc2)O3)cc1O
InChIKey: VIOIWUXYFRFDPD-HDFOJDPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 590.72, ALogP 8.56, HBA 6, HBD 4, PSA 99.38, QED 0.13
Compound (SMILES): C=C(Cl)C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PBKCWNJHEGIOCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 548.09, ALogP 5.38, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl
InChIKey: ZGAMYSVQDGMDNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as intrinsic dissociation constant by thermal shift assay
Measurement: Kd = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 331.78, ALogP 1.67, HBA 4, HBD 1, PSA 91.75, QED 0.85
Compound (SMILES): CC(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TYPZPLRSTJSGSD-ITUYXYPFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 388.64, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: OQPGPBMHWBMIBQ-PTOTYTCESA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 783.03, ALogP 5.3, HBA 7, HBD 4, PSA 152.94, QED 0.11
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIKey: UVHCYAYELJOQKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 552.52, ALogP 4.89, HBA 5, HBD 2, PSA 60.08, QED 0.28
Compound (SMILES): Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1F
InChIKey: JJAJPZXHNBSRFA-OULWWYDLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 559.68, ALogP 2.47, HBA 7, HBD 6, PSA 139.48, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCCCCO)n2)cn1
InChIKey: GNMMAGUTRIXXSA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.42, ALogP 2.34, HBA 7, HBD 2, PSA 87.06, QED 0.64
Compound (SMILES): COc1ccccc1OCCNCC(CO)OC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: SPRLGQZCXCBSDY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.51, ALogP 3.83, HBA 5, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): Cc1c(NC(=O)[C@@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)cccc1[C@@H](C)CC(=O)O
InChIKey: ZMPUWAPOGIXWRT-XDBZFTIUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 491.03, ALogP 7.2, HBA 3, HBD 2, PSA 79.29, QED 0.35
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1NC(=O)c1ccc(N2CCOCC2)c(Cl)c1
InChIKey: ZJANARNFUVQZLC-WFASDCNBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.83, ALogP 1.71, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QJVWEELRAXACME-AODBJJFDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 683.89, ALogP 3.02, HBA 9, HBD 7, PSA 183.6, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SPUOFFASGFWXQK-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 760.94, ALogP 1.43, HBA 8, HBD 10, PSA 263.75, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: SGVSOCSOUHHZAS-VSZQRYKDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1678.93
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@@H]2CCOC2)cc1
InChIKey: PKVCAQKGXZUIDA-CWFIWJMMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 534.98, ALogP 5.99, HBA 7, HBD 2, PSA 94.6, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: AUIAOCHKUNGZHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgamma (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of biotinylated co-activator SRC1-4 peptide recruitment by alphascreen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 563.49, ALogP 5.78, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc(C#N)cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PMPMNHUHHQSFCC-QNGWXLTQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Mcl1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 854.72, ALogP 7.09, HBA 11, HBD 2, PSA 199.73, QED 0.08
Compound (SMILES): C[C@](O)(Cn1ccc2c(-c3ccccc3)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XXKGRTRHKBWMNU-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.46, ALogP 5.59, HBA 4, HBD 2, PSA 78.05, QED 0.41
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIKey: TZCSQVCSJPQJGT-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.43, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccn3)no2)C1
InChIKey: SDSHASIAJMQRNK-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.29, ALogP 1.02, HBA 6, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cnccn2)C1=O
InChIKey: PFSGEFYLEHABKV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.47, ALogP 2.31, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): C=CC(=O)N1CC(OCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)C1
InChIKey: CXBUALZPMGDWCK-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 465.55, ALogP 3.68, HBA 7, HBD 1, PSA 96.89, QED 0.56
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccc(F)cc1)c1ccccc1
InChIKey: SEINGJRWPXTFAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 540.48, ALogP 5.02, HBA 4, HBD 2, PSA 50.85, QED 0.3
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIKey: ZFNHGEZMVBWGNY-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 427.46, ALogP 2.52, HBA 7, HBD 1, PSA 101.65, QED 0.64
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2
InChIKey: MEGHUWXAMGXDRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.54, ALogP 5.14, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(N)=O
InChIKey: MQQDPSUPLXJFOS-YTAGXALCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1345.57
Compound (SMILES): Clc1ccc(-c2nc3occn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: TZFZWSAJLAHLPR-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR transfected in human HepG2 cells cotransfected with CYP3A4 incubated for 23 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.68, ALogP 6.11, HBA 5, HBD 0, PSA 52.03, QED 0.29
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1
InChIKey: DCSHSAZUNMHCER-KESTWPANSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.58, ALogP 3.09, HBA 10, HBD 2, PSA 124.23, QED 0.56
Compound (SMILES): NC(=O)COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: BWSCSSSMXYJTQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 391.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.38, ALogP 0.99, HBA 8, HBD 2, PSA 130.53, QED 0.53
Compound (SMILES): CS(=O)(=O)CCCCS(=O)(=O)c1ccc(CN)s1
InChIKey: ZVXOQENNSYIFDB-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.45, ALogP 0.81, HBA 6, HBD 1, PSA 94.3, QED 0.75
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC(F)C1
InChIKey: VHHMNEWIYJHDIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): CN(C)CCN1CCN(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)S1(=O)=O
InChIKey: UOARXWGUGPMRED-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in HEK293 cells assessed as N-formylkynurenine formation by measuring kynurenine level incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 535.4, ALogP 1.05, HBA 9, HBD 3, PSA 139.43, QED 0.19
Compound (SMILES): O=C(Nc1ccc(CCc2nc3ccccc3s2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: LCTKQCYSOXLUOY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 442.37, ALogP 7.03, HBA 3, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccccc2C1=O
InChIKey: NLIZFULWUPPIGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human RamosB cells assessed as suppression of BCR/anti-IgM stimulated calcium flux pre-incubated for 1 hr followed by BCR/anti-IgM stimulation
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 489.58, ALogP 5.78, HBA 3, HBD 3, PSA 99.42, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)c1
InChIKey: WSFRNUURSLQDAL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.59, ALogP 3.73, HBA 6, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): COc1ccc(N2CN=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n3C2)cc1
InChIKey: NKDDHVFVZIMYLI-CAOOACKPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 219.79 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.32, ALogP 3.11, HBA 6, HBD 0, PSA 46.83, QED 0.65
Compound (SMILES): Cc1n[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: AFFXGZIGXWOFIG-YPVJZLTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.46, ALogP 2.12, HBA 5, HBD 3, PSA 81.61, QED 0.74
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(O)cc1
InChIKey: WYMATKYBBDYTOR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.25, ALogP 2.37, HBA 3, HBD 2, PSA 55.48, QED 0.77
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccnc(-c4ccc(Cl)cc4)n3)C2)C1
InChIKey: OPAARFSKBDJNTB-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 382.86, ALogP 2.46, HBA 5, HBD 1, PSA 85.15, QED 0.82
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cnn(C)c1
InChIKey: HULDHLXFTKLQFB-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.55, ALogP 2.63, HBA 6, HBD 1, PSA 88.82, QED 0.55
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCN(C(=O)CBr)CC2)ccc1C(F)(F)F
InChIKey: JMAHETSDZZVQPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 561.36, ALogP 3.8, HBA 4, HBD 2, PSA 85.51, QED 0.38
Compound (SMILES): Cc1csc2ccc(-c3cc(Nc4cnccc4C(=O)N[C@H]4CCN(C)C4)cc4nccnc34)cc12
InChIKey: GOUSCGHKFHAZCQ-IBGZPJMESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 494.62, ALogP 5.39, HBA 7, HBD 2, PSA 83.04, QED 0.34
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PDKDFHUUMWFASM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.02, ALogP 3.87, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)nc(Cl)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JBXCXRPFVBRNSC-HJSGNCTISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 692.86, ALogP -0.66, HBA 19, HBD 6, PSA 309.42, QED 0.11
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1cccs1
InChIKey: RVULXXBAJKOFDU-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.61, ALogP 4, HBA 5, HBD 1, PSA 71, QED 0.51
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1cncs1
InChIKey: XGPDPODYEGNQHX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 283.36, ALogP 3.03, HBA 5, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(/C=N/O)c4ccccc43)CC2)CC1
InChIKey: KXDZSADJKWDKCN-ATIASUJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 367.54, ALogP 5.3, HBA 4, HBD 1, PSA 40.76, QED 0.45
Compound (SMILES): COc1ccccc1[C@@H]1C(C(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1.[Na+]
InChIKey: KZWVKUWRMFLIAT-VZYDHVRKSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 433.53, ALogP 5.55, HBA 5, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): NC(=O)c1ncc(-c2cc(NC(=O)C3CC3)ncc2Br)[nH]1
InChIKey: XZSWXQNWQOSVTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.18, ALogP 1.68, HBA 4, HBD 3, PSA 113.76, QED 0.78
Compound (SMILES): Cc1c(N2CCN(Cc3cncs3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: DQEFNSIPOZYHDM-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 602.66, ALogP 4, HBA 9, HBD 1, PSA 89.39, QED 0.31
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(NCCCC(=O)NO)c2ccccc2n1
InChIKey: OQBTZSPSRKQWJQ-ZDUSSCGKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.47, ALogP 2.56, HBA 9, HBD 5, PSA 153.63, QED 0.16
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: HFWCHVPVJMMLEE-ANWICMFUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 707.51, ALogP 6.81, HBA 5, HBD 3, PSA 88.02, QED 0.18
Compound (SMILES): COC(=O)c1nonc1NCn1cnnn1
InChIKey: JLMKTNVLZSGSMC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Mus musculus
UniProt: P42232
Assay: Inhibition of STAT5b in mouse BaF3/FLT3-ITD cells assessed as reduction in cell proliferation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.17, ALogP -1.09, HBA 10, HBD 1, PSA 120.85, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)cc1OC
InChIKey: DUKVDAMVZCBAAY-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1c1cccc(Br)c1)C1CC1
InChIKey: LZRAWLGPIYPQSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor assessed as reduction in CCL3-induced G-protein activation preincubated for 30 mins in presence of CCL3 followed by incubation of 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 495.14, ALogP 5.23, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(N)C(O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: WVECNNURJDVUPS-PUUKEUDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 638.53, ALogP 5.84, HBA 5, HBD 3, PSA 93.81, QED 0.22
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)OCOC(=O)OC(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: YZRLOQXLIIZRDE-JWQCQUIFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 669.67, ALogP 4.32, HBA 11, HBD 4, PSA 203.17, QED 0.03
Compound (SMILES): Cc1cccc2nc3c(nc12)-c1ccccc1/C3=N/O
InChIKey: ZJWZDMQTDMVQQB-CYVLTUHYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.28, ALogP 3.15, HBA 4, HBD 1, PSA 58.37, QED 0.39
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1.[Ag+]
InChIKey: KPCLWOKOBJEQIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCC(F)(F)CC3)CC2)c1
InChIKey: JRRWHQJYEHCISU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 550.46, ALogP 3.41, HBA 6, HBD 1, PSA 87.54, QED 0.6
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIKey: AVJWGIXYWFOLIY-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.52, ALogP 3.18, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCC(C)NC3=O)cc(C)c1Cl
InChIKey: DGNKJZHQXBKXBT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 553.53, ALogP 7.12, HBA 5, HBD 1, PSA 61.08, QED 0.26
Compound (SMILES): Fc1ccc(-c2nc3c(N4CCOCC4)nccn3c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: CJGBAZTVYBREGN-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 414.44, ALogP 3.92, HBA 6, HBD 1, PSA 71.34, QED 0.48
Compound (SMILES): CC(C)N1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21
InChIKey: RJBJEIOYPGTGMX-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 299.33, ALogP 2.5, HBA 4, HBD 1, PSA 70.75, QED 0.88
Compound (SMILES): COc1ccc(N2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIKey: RYAZBVUTEHCVEP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 12971 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.38, ALogP 2.75, HBA 6, HBD 1, PSA 67.76, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(C)cc4C)c3=O)noc1-2
InChIKey: CNRTYUNWLRJJEP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 4.51, HBA 7, HBD 1, PSA 91.29, QED 0.47