lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CCN1CCC(c2ccc([N+](=O)[O-])cc2)C1)c1ccc2c(c1)OCCO2
InChIKey: IAEFQMLYGHMNAV-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.42, ALogP 3.43, HBA 6, HBD 0, PSA 81.91, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]2[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H]2c2ccccc2)C[C@@H]1c1ccccc1
InChIKey: HJLLLZPWRQTNTJ-VKUPHRHMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]UR-MK299 from human Y1 receptor expressed in human SK-N-MC cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1065.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(CC4CCC4)c(C#N)c3)c(Cl)c2)cc1
InChIKey: XXGXFDMVOBYJCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.5, ALogP 6.85, HBA 4, HBD 1, PSA 87.03, QED 0.34
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3C(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: VMQUVFLKIIFXKX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 508.28, ALogP 5.73, HBA 5, HBD 2, PSA 84.22, QED 0.37
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N(C)C4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: FRYJAPPODQHJRU-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 579.7, ALogP 4.43, HBA 7, HBD 0, PSA 106.84, QED 0.36
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O
InChIKey: RRLSJZPCMWWTBO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6194.41 nM (pChEMBL 5.210000038146973)
Descriptors: MW 300.31, ALogP 3.12, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COc1ccc2c(c1)OC1(C=C2)CCNCC1
InChIKey: WXKRNFUJJFYKTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.29, ALogP 2.22, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: VVKUVJCSJIMPBH-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.51, ALogP 3.99, HBA 7, HBD 2, PSA 126.83, QED 0.47
Compound (SMILES): CCn1nccc1-n1cnc2cc(NC(=O)C[n+]3ccc(NC)cc3)ccc21.O=C[O-]
InChIKey: BOKOEZICOVUTCD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.44, ALogP 2.21, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc3c(CCNS(=O)(=O)N(C)C)cn(CC(C)C)c3c2)c1
InChIKey: CSVZQCAZAAYZSB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 429.59, ALogP 3.91, HBA 4, HBD 1, PSA 63.57, QED 0.56
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccccc1)c1ccccc1
InChIKey: SQJDSHDGMQOLCA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 18290 nM (pChEMBL 4.739999771118164)
Descriptors: MW 321.81, ALogP 5.38, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c2cccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: SSBXSUHBZWWIJQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.44, ALogP 3.8, HBA 5, HBD 2, PSA 109.25, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NC[C@@H](N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-FRBPAEEZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 69.02 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BRCMLIBRYAUSQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 648.91, ALogP 3.94, HBA 4, HBD 2, PSA 129.58, QED 0.25
Compound (SMILES): COc1ccc(C2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: NNGCPQMNTNEUCA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CC[N+](C)(C)CCCCOc1ccc2c(c1)CN(C(=O)c1ccc(O)c(Sc3ccc(C)c(C)c3)c1)C2.O=C([O-])C(F)(F)F
InChIKey: RVGPSIUXFQBOBS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.73, ALogP 6.57, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): CCCN1CCCCCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: RBRORTMADKIWQG-JHOUSYSJSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 601.79, ALogP 5.34, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): Cc1cccc2c(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: SQLLKMQQXJYFBJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 494.45, ALogP 4.05, HBA 6, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): [2H]C([2H])(Oc1nc(NCC2(N(C)C)CCC2)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
InChIKey: PIMZHUSKDVSLAG-FKUWIZNHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human GTP-bound KRAS wild type (1 to 169 residues) incubated for 1 hr by HTRF assay
Measurement: IC50 = 18.51 nM (pChEMBL 7.730000019073486)
Descriptors: MW 646.69, ALogP 6.47, HBA 8, HBD 2, PSA 86.64, QED 0.17
Compound (SMILES): O=C(Nc1cccc(OP(=O)(O)O)c1)c1ccc(NCc2ccc(-c3cccc(F)c3)cc2)c(CC2CCCCC2)c1
InChIKey: XTCJCOBEUJRCDH-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 588.62, ALogP 7.95, HBA 4, HBD 4, PSA 107.89, QED 0.14
Compound (SMILES): O=C(NCc1cn2cc(F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GRJFCAXEDASVPN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.31, ALogP 1.41, HBA 6, HBD 1, PSA 80.77, QED 0.61
Compound (SMILES): Oc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cnccn2)CC1
InChIKey: COIWBQIVVIJLCU-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.43, ALogP 3.99, HBA 6, HBD 1, PSA 61.72, QED 0.66
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2-c2nc(Cc3ccc(Cl)c(Cl)c3)no2)cc1
InChIKey: DKOIMMDMDGJHMP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.76, ALogP 6.66, HBA 6, HBD 0, PSA 56.22, QED 0.3
Compound (SMILES): [2H]C([2H])([2H])c1nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIKey: VWLKLPGOFPETDX-BMSJAHLVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 536.34, ALogP 6.35, HBA 5, HBD 2, PSA 84.22, QED 0.32
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)c3ccc(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)n[nH]1
InChIKey: NWCZEBNLHBACJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 882.93, ALogP 5.75, HBA 13, HBD 4, PSA 203.44, QED 0.12
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)C4CCCCC4)CC3)ncnc12
InChIKey: GZRHGQJQBOFYLX-INIZCTEOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.64, ALogP 3.08, HBA 7, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): CCn1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)nc21
InChIKey: LNEPRNYCEBFWIS-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 550.38, ALogP 2.96, HBA 8, HBD 6, PSA 199.79, QED 0.18
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC(=O)NCc3cccnc3)cc21
InChIKey: PPCRHFHUQHNFIU-NVMNQCDNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.45, ALogP 3.73, HBA 6, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(N[C@H]3CC[C@H](C(=O)O)CC3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: MEYJHYROVIWPOC-SHTZXODSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 782.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 489.36, ALogP 5.7, HBA 7, HBD 2, PSA 106.46, QED 0.44
Compound (SMILES): COc1cc(-c2cnc(Nc3ccccn3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: DGNUDXNCSSICBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.44, ALogP 4.52, HBA 6, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(C(F)F)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIKey: ATMDGTNULGWLGV-LPHOPBHVSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 448.56, ALogP 4.3, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CNC(=O)CC2c3ccccc3-c3ccccc32)cc1)NO
InChIKey: RDHSLZUUTQWAGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His tagged human recombinant full length HDAC1 (1 to 482 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 542.64, ALogP 4.13, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CC(=O)N2CCCC2C1
InChIKey: UWPDADPDWVTOEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 436.44, ALogP 1.32, HBA 5, HBD 1, PSA 95.48, QED 0.67
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(N2CCCCC2)cc1
InChIKey: MSACGCINQCCHBD-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human Cytomegalovirus C-terminal UL89
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.3, ALogP 1.9, HBA 4, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: MANNUZLBILGUDA-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 3.11, HBA 8, HBD 2, PSA 104.34, QED 0.52
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1ccccc1C(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JTYZVTPRWSLLKU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 490.29, ALogP 5.36, HBA 5, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(C(F)(F)F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: BVYNZJLNIMAHMM-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.36, ALogP 5.28, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): COc1cc(OC)c(NC(=O)[C@@H]2CN(C(=O)c3cnccc3OC)CCN2c2ccc(Cl)c(Cl)c2)cc1F
InChIKey: KVIYJUZUCGCFON-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.41, ALogP 4.52, HBA 7, HBD 1, PSA 93.23, QED 0.45
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(-c3ccccc3)c[nH]c12
InChIKey: WHIHUZRRIYQILU-BSRSECMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CN1CCN(C(=O)c2cccc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)c2)CC1
InChIKey: CHUKPUWYVVAZLZ-GHTZIAJQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 222.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 385.46, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccccc2)nn1
InChIKey: DXOCETBQCNSFCU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.82, ALogP 4.44, HBA 4, HBD 0, PSA 39.94, QED 0.67
Compound (SMILES): CNC(=O)N1CCCc2cc(NC(=O)c3cccc(-c4ccncc4)c3)ccc21
InChIKey: CXQPLOXVAGCQRG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant CBP bromodomain (1082 to 1197 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using [SGRG-K (Ac)-GG-K (Ac)-GLG-K (Ac)-GGA-K (Ac)-RHRKVGG-K (biotin) tetra-acetylated peptide substrate pre-incubated for 30 mins followed by substrate addition measured after 120 mins by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.46, ALogP 4.09, HBA 3, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): Cc1cccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)c1
InChIKey: NYYQHFFUHYQDAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 16583 nM (pChEMBL 4.78000020980835)
Descriptors: MW 483.61, ALogP 5.19, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): O=C1NC(NC2CC23CCCCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ROPFCXUWNMYMSW-ZSOIEALJSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(F)cnc2OC)s1
InChIKey: OXWCYVDOLJFGNN-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.39, ALogP 2.71, HBA 8, HBD 1, PSA 99.12, QED 0.73
Compound (SMILES): COc1ccnc([S+]([O-])/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: JEBAWVGLADPFHA-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.33, ALogP 3.89, HBA 3, HBD 0, PSA 45.18, QED 0.8
Compound (SMILES): Cn1c(=O)ccn(CC#Cc2cccc(O)c2)c1=O
InChIKey: HTBRAFRVCHYPJE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 256.26, ALogP 0.3, HBA 5, HBD 1, PSA 64.23, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(O)CC4)cc3)c12
InChIKey: JROGWPHFMNZVSM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 2903 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.49, ALogP 4.06, HBA 6, HBD 2, PSA 91.48, QED 0.51
Compound (SMILES): CN1CCc2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)N(C)C)c4c(-c5cccnc5)c[nH]c4n3)cc2C1
InChIKey: HEVDRWCMPLLRCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 554.68, ALogP 4.75, HBA 8, HBD 3, PSA 119.14, QED 0.26
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)/C=C/c1ccc(O)cc1)C2
InChIKey: ZSPHCYKGXFYAFJ-AWNIVKPZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 599.15, ALogP 4.97, HBA 6, HBD 2, PSA 105.17, QED 0.21
Compound (SMILES): N#CN1Cc2cccc(Nc3ccccc3C(F)(F)F)c2C1
InChIKey: CLAZWTDTANKWLV-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): CCCCOC(=O)Cc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIKey: JFKAJCYFYZXTIP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.58, ALogP 5.44, HBA 6, HBD 1, PSA 83.03, QED 0.26
Compound (SMILES): Cc1ccc(NCCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3cc(O)ccc3sc12
InChIKey: WGZVWAADOBGCCZ-XMSQKQJNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.62, ALogP 5.89, HBA 5, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)ccc1F
InChIKey: SCIFTROVGQFZKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.51, ALogP 3.46, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SJPDQJHKYUMULL-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.68, ALogP 4.2, HBA 8, HBD 3, PSA 146.16, QED 0.24
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cc4ccccc4o3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: DTTXCELBJXBCKZ-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.42, ALogP 2.68, HBA 6, HBD 2, PSA 110.15, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(=O)n(Cc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIKey: BAUYYQQEDTXRHD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.44, ALogP 2.53, HBA 7, HBD 2, PSA 107.83, QED 0.5
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)c(Cl)c3)nc(NCCN)nc21
InChIKey: XWALWSXRXWZCHJ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6898 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.8, ALogP 2.14, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cnc4[nH]ccc4c3)ncc1N(C1CCN(S(C)(=O)=O)CC1)C2=O
InChIKey: PEGPMAHKJZWVML-QHCPKHFHSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.58, ALogP 1.39, HBA 8, HBD 1, PSA 124.62, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FEGLLGCTQHVTPQ-JJIRPMSOSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2016.42
Compound (SMILES): COc1ccc(F)c(-c2ccc(C[C@@H](C(=O)N[C@@H](C)C(=O)O)N3Cc4ccccc4C3=O)cc2)c1
InChIKey: QZXILDPLNJDAMP-FYSMJZIKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 3.66, HBA 4, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccco2)s1
InChIKey: ZSOCCEWBIDPRJO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.34, ALogP 2.76, HBA 7, HBD 1, PSA 90.14, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WQYUNADCLFWKGN-RNIVLKNTSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC(C)(CO)CO)cc3Cl)ncnc12
InChIKey: FOFFWXBWPUTSRS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 30.17 nM (pChEMBL 7.519999980926514)
Descriptors: MW 983.95, ALogP 8.85, HBA 14, HBD 6, PSA 215.26, QED 0.04
Compound (SMILES): COC(=O)C1CCCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)C1
InChIKey: LQKYCZLDJZBBBB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.52, ALogP 1.66, HBA 9, HBD 1, PSA 110.31, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N(N3CCc4ccccc43)N3CCc4ccccc43)s2)cc1
InChIKey: YPGZSURKCCBTGF-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 562.68, ALogP 3.81, HBA 9, HBD 1, PSA 107.97, QED 0.32
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3ccc4[nH]ncc4c3)cn2c1
InChIKey: UTYMWPMOUVEUCV-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 305.34, ALogP 2.45, HBA 4, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(OC(F)(F)F)cc4O)C3)C[C@H]2N1
InChIKey: MJPXTCMTUFXZTM-ZBFHGGJFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.39, ALogP 1.2, HBA 6, HBD 2, PSA 100.57, QED 0.72
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4[nH]ccc4c3)c3ccccc3n2)n1
InChIKey: ROMXYLCDGAETFI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCC(CC#N)CC3)n2)sn1
InChIKey: CYGJLKBTKVKZQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 328.45, ALogP 3.42, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc5c(c4)OCO5)ccc3[nH]1)CC2
InChIKey: FABMZOGYLKHVQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 456.5, ALogP 4.78, HBA 5, HBD 1, PSA 73.02, QED 0.48
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)n[nH]1
InChIKey: ASAOBTRECDBBIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 544.66, ALogP 5.69, HBA 7, HBD 3, PSA 117.54, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: JVPXSIMSNXLSBP-JOCHJYFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 561.09, ALogP 4.79, HBA 9, HBD 1, PSA 84.75, QED 0.35
Compound (SMILES): OCCNCc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)nccc2c1
InChIKey: GNTGZIBWVCYORV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 396.49, ALogP 4.07, HBA 5, HBD 2, PSA 61.28, QED 0.48
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCc2ccc(NC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc1F
InChIKey: STUPJFMCDLRNOE-SFQUDFHCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 627.76, ALogP 7.8, HBA 6, HBD 3, PSA 113.69, QED 0.12
Compound (SMILES): COC(=O)c1cccc(-n2cc(-c3ccc(Nc4nc(Oc5c(C)cc(C#N)cc5C)c5sccc5n4)cc3)nn2)c1
InChIKey: CZKWZKYFVSJRBK-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 incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 573.64, ALogP 6.75, HBA 11, HBD 1, PSA 127.84, QED 0.21
Compound (SMILES): CCCc1csc2c1-c1nc(SCC(=O)C(C)(C)C)ncc1CC2
InChIKey: ZEOGXHOWWZZAJG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.55, ALogP 4.96, HBA 5, HBD 0, PSA 42.85, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)NS(C)(=O)=O)cc1
InChIKey: MXTSDWVBGMYMOO-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 536.57, ALogP 5.21, HBA 5, HBD 2, PSA 105.33, QED 0.35
Compound (SMILES): O=C(NCc1cn2cc(CNCc3cncs3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: HONBPIJYJVITEI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 445.51, ALogP 2.02, HBA 9, HBD 2, PSA 105.69, QED 0.4
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-UXHICEINSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): COc1ccc(Oc2cn[nH]c2)nc1-c1cccc(C(F)(F)F)c1
InChIKey: KHOMNXPLVIORSG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 335.29, ALogP 4.29, HBA 4, HBD 1, PSA 60.03, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HQOZVJWYBJCNNP-VNPODFCCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTSR1 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 818.98, ALogP -1.98, HBA 11, HBD 11, PSA 358.29, QED 0.02
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: IDFDLTKSQGRMMG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 865.99, ALogP 5.61, HBA 12, HBD 3, PSA 197.82, QED 0.09
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1cc(O)c(O)c(O)c1
InChIKey: RZCDPXIHYHFCKD-GIDUJCDVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNase H using 5-GTTTTCTTTTCCCCCCTGAC-3 Fluorescein/5CAAAAGAAAAGGGGGGACUG-3-Dabcyl as substrate incubated for 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 304.26, ALogP 0.98, HBA 7, HBD 6, PSA 142.61, QED 0.28
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C5CCc6ncccc65)CC4)ccc3C2=O)C(=O)N1
InChIKey: NILTUVAIHLQUPX-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.54, ALogP 2.71, HBA 5, HBD 1, PSA 82.61, QED 0.74
Compound (SMILES): CC(C)(C)Cc1nc2cc(O)c(O)c(O)c2c(=O)[nH]1
InChIKey: AUWNTEWUDNRBCP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 264.28, ALogP 1.63, HBA 5, HBD 4, PSA 106.44, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OWCXDTNYUPOICR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 507.65, ALogP 1.82, HBA 6, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): Cc1ccc2c(CCNS(=O)(=O)N(C)C)cn(CC(C)C)c2c1
InChIKey: KBJZXLJPFYRDKN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.49, ALogP 2.54, HBA 3, HBD 1, PSA 54.34, QED 0.84
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5ccccc5c4)cccc32)c(Cl)cc1CNCCO
InChIKey: NBWIDROMSGJEJK-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 474.99, ALogP 5.71, HBA 5, HBD 2, PSA 63.61, QED 0.32
Compound (SMILES): Cc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIKey: MNJGHTKXXWEHJY-HWKANZROSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.38, ALogP 2.1, HBA 6, HBD 0, PSA 84.86, QED 0.71
Compound (SMILES): C[C@H](CO)Nc1nc(SC2CCCCC2)nc2[nH]nnc12
InChIKey: PTODHLSRSNXTGC-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.41, ALogP 1.97, HBA 7, HBD 3, PSA 99.61, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: IDOXOMSZSUXSMW-WGLLSDEFSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 3367.85
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ccc(C#N)cn3)cc2)cc1N(C)C
InChIKey: HWVIHWWNODTZKN-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 6133 nM (pChEMBL 5.210000038146973)
Descriptors: MW 426.52, ALogP 5.06, HBA 6, HBD 3, PSA 93.08, QED 0.44