lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(-c3ccccc3F)c(F)c2F)C1=O
InChIKey: FCZGHBKZOFFZNP-GOSISDBHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 477.85, ALogP 5.49, HBA 2, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: UHXXXBIVMBQERN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.54, ALogP 5.29, HBA 7, HBD 2, PSA 110.28, QED 0.33
Compound (SMILES): O=C(NCC1CC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: GZSLXJOHDGWCRZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 499.4, ALogP 3.69, HBA 4, HBD 2, PSA 85.51, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: IKWXNXBFSIAXJW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 711.76, ALogP 4.2, HBA 11, HBD 1, PSA 144.13, QED 0.23
Compound (SMILES): Cc1cc(CNC[C@@H]2CNC(=O)C2)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ICIKTJUZMIFHRD-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.52, ALogP 2.62, HBA 6, HBD 3, PSA 97.28, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])C(n1cnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc2F)n1)C([2H])([2H])[2H]
InChIKey: YIDDLAAKOYYGJG-WFGJKAKNSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: MYXXYPHYSQUZLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.61, ALogP 6.63, HBA 4, HBD 3, PSA 79.62, QED 0.2
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2ccccn2)c2nccc(Cl)c12
InChIKey: SOKPQZXMERJVIO-JTQLQIEISA-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 incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ZBWHBKUMYLPCMF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.53, ALogP 4.38, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): O=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIKey: HJYKTNVRYXAANP-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 353.36, ALogP 2.47, HBA 8, HBD 0, PSA 103.81, QED 0.52
Compound (SMILES): COc1cc(Cl)cc(OC)c1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIKey: PCVOCQKAGPDSDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 441.7, ALogP 5.88, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CCOc1cc([C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO)ccc1OC
InChIKey: NWARZTAQZRDFKR-PGRDOPGGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.49, ALogP 3.63, HBA 6, HBD 2, PSA 77.38, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CC3CCC2C3)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: WSRUWENWNKKILM-OALQSSEWSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 600.74, ALogP 0.63, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: LMBQQGVLZGGCEM-KPKJPENVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.32, ALogP 2.88, HBA 4, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(Cl)cc3F)c2)n1
InChIKey: HHAJYHQKBRZNEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 477.35, ALogP 5.06, HBA 7, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1C/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: CMECINVDWRULPU-QJLKIGBLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 718.88, ALogP 2.33, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccco1
InChIKey: JPYQVNHVZFKWFS-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 432.48, ALogP 3.47, HBA 6, HBD 1, PSA 98.81, QED 0.32
Compound (SMILES): Cc1nc(C(=O)N=C(N)N)c(N)nc1N1CCCOCC1
InChIKey: VAEVBOLLVBCJDX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as change in intracellular pH by pH-sensitive BCECF-AM fluorescence probe method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 293.33, ALogP -0.99, HBA 6, HBD 3, PSA 145.74, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2Br)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: LBETUWACBRAPSX-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 898.88, ALogP 8.57, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CCC1CCCC1
InChIKey: DBXWYNMJDJTGLD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.58, ALogP 4.98, HBA 7, HBD 2, PSA 119.13, QED 0.33
Compound (SMILES): N#Cc1c(F)cc(OCC(=O)c2ccc(O)cc2)cc1F
InChIKey: BGRDHFMFTZPSHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 289.24, ALogP 2.8, HBA 4, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(Br)cccc2c1
InChIKey: KQXDTPSECLJQKP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 292.14, ALogP 2.02, HBA 1, HBD 2, PSA 81.47, QED 0.62
Compound (SMILES): C#CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WLWGTWQRDVJBSD-MPLHDVSASA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2103.04
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-CYZBAFPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1F
InChIKey: PKAOBJDWNMTRSV-DBESADCWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 579.64, ALogP 4.26, HBA 5, HBD 3, PSA 113.6, QED 0.25
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2n1Cc1ccccc1
InChIKey: KEFIQUWUOCPCAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 574.51, ALogP 8.66, HBA 4, HBD 1, PSA 42.74, QED 0.18
Compound (SMILES): COc1c(F)cc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1F
InChIKey: LRDYTSHBTLOUNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 83.27 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.48, ALogP 4.33, HBA 5, HBD 1, PSA 57.28, QED 0.52
Compound (SMILES): Cn1cccc1C(=O)N1CCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: QIQXEAXOPCBNCA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 45.61 nM (pChEMBL 7.340000152587891)
Descriptors: MW 456.51, ALogP 2.27, HBA 5, HBD 2, PSA 117.32, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: QODUOXJBXDHDHN-QFWOEDSFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 14.93 nM (pChEMBL 7.829999923706055)
Descriptors: MW 619.73, ALogP 6.75, HBA 9, HBD 2, PSA 122.98, QED 0.19
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3c(F)cccc23)C1=O
InChIKey: OPFSTHCDQBGAKP-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.24, ALogP 2.43, HBA 5, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCN(C)CC4)cc3OC)c12
InChIKey: NIEWIAGXHBTFMZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 55.85 nM (pChEMBL 7.25)
Descriptors: MW 452.61, ALogP 2.81, HBA 9, HBD 2, PSA 97.36, QED 0.48
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCN(C(C)=O)CC1
InChIKey: HNWKFWHSWVFVML-VIJSPRBVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 577.68, ALogP 0.59, HBA 6, HBD 4, PSA 162.14, QED 0.34
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1
InChIKey: KIMPOJXDFKFBTL-RIYZIHGNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 258.28, ALogP 1.53, HBA 5, HBD 2, PSA 79.37, QED 0.64
Compound (SMILES): C[C@@H](COCCC(=O)N1CCC2(CCN(c3ncc(C(=O)NO)cn3)C2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: AEOLBQARHQIBTL-XLEXHMCLSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.53, ALogP 1.03, HBA 10, HBD 4, PSA 165.67, QED 0.2
Compound (SMILES): CCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: USBRNSYEATYGJM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 271.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 262.36, ALogP 0.69, HBA 4, HBD 2, PSA 47.61, QED 0.78
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2ccccc2Cl)C1
InChIKey: CYTLOGPSOIVVRI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 385.81, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(C(=O)O)c[nH]2)cc1Cl
InChIKey: KENLTUNFZZPFFS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using p-NP-TMP as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 341.78, ALogP 2.5, HBA 5, HBD 3, PSA 104.31, QED 0.7
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCCNc2ccc(/C(=C(/C)c3cccc(Br)c3)c3ccccc3)cc2)c2ccccc12
InChIKey: MXZWAOSEAQQTMA-JYUHDHNASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 635.6, ALogP 9.02, HBA 5, HBD 1, PSA 60.33, QED 0.05
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCOc2ccc(F)cc2CN1C#N
InChIKey: SJFWTBVJFZSLFA-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 470.5, ALogP 1.64, HBA 7, HBD 1, PSA 104.13, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccn2)[nH]c2cc(C(F)(F)F)nn12
InChIKey: MOKVLLUOECFCLD-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 280.21, ALogP 2.1, HBA 4, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): Cc1cc(OCC(=O)c2ccc(O)cc2)ccc1I
InChIKey: MSVACDBXUSCSHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 368.17, ALogP 3.57, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H]2OC(=O)[C@@H]2[C@H]3c2ccccc2)cc1
InChIKey: OFFBQQGXZVASRE-PXIJUOARSA-N
Target: Palmitoyl-protein thioesterase ABHD10, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUJ1
Assay: Inhibition of ABHD10 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.48, ALogP 3.53, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: JLWPVVFPXXZFHC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.47, ALogP 1.65, HBA 6, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@@H](O)CNC)CC1
InChIKey: MOPCOJLFDMFKCS-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 422.61, ALogP 3.08, HBA 6, HBD 2, PSA 63.19, QED 0.48
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)NC4CCN(c5ccco5)C4)c(F)c3)nc12
InChIKey: KFRWKSUNAHGYEF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.44, ALogP 3.07, HBA 5, HBD 3, PSA 117.25, QED 0.45
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(N2CCCC2)c1
InChIKey: SMWGDDJMWABAEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 403.45, ALogP 2.91, HBA 8, HBD 2, PSA 115.1, QED 0.53
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)C(F)(F)c2ccccc2)c(Cl)c1
InChIKey: ZHPTYJRFFZGIMJ-YUVGXOEWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 579.5, ALogP 6.2, HBA 4, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): O=C(NCCO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1F
InChIKey: GFNAIQQQWQEXJB-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.4, ALogP 4.3, HBA 4, HBD 3, PSA 74.25, QED 0.49
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIKey: ZQLQRUOYKSQVIS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 528.65, ALogP 7.48, HBA 5, HBD 1, PSA 60.33, QED 0.09
Compound (SMILES): Cc1cc(F)cc(C)c1OCCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC(=O)N3
InChIKey: YXGJFGZWFHGDNO-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 409.51, ALogP 3.84, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CCCCNNC(=O)c1ccc(N(C)C)cc1
InChIKey: GBPRHUHCZVADPX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 235.33, ALogP 1.79, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): CC(=C(c1ccccc1)c1ccc(NCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIKey: LFAQWZHHAOEPRC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 500.6, ALogP 7, HBA 4, HBD 2, PSA 71.33, QED 0.13
Compound (SMILES): O=c1c2c3c(sc2ncn1[C@@H](c1ccccc1)C(F)(F)F)CNCC3
InChIKey: RMLATKOXYCWZLD-AWEZNQCLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.38, ALogP 3.26, HBA 5, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(=O)c2ccc(O)cc2)cc1
InChIKey: AXXRQQXGVPFIEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 307.33, ALogP 1.3, HBA 5, HBD 2, PSA 106.69, QED 0.81
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2ccc(-c3ccc(Cl)cc3)cc2)=C(C)C1=O
InChIKey: DZJZIPRMYPVNNO-MSUKGTQXSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q922X9
Assay: Inhibition of PRMT7 in mouse C2C12 cells assessed as reduction in HSP70 methylation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 787.38, ALogP 6.11, HBA 12, HBD 3, PSA 173.76, QED 0.1
Compound (SMILES): Cc1ccc(CN2Cc3ccc(O)c(O)c3C2=O)cc1
InChIKey: OYNWJOURHRIIPN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 269.3, ALogP 2.56, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): C#CCCNC[C@H](O)COc1ccccc1CC=C
InChIKey: CWXWVSMQQCWGQO-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 259.35, ALogP 1.77, HBA 3, HBD 2, PSA 41.49, QED 0.4
Compound (SMILES): Cn1nc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)cc1C(F)(F)F
InChIKey: PEBDCJUWMRIYEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 119.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 545.35, ALogP 6.08, HBA 7, HBD 2, PSA 84.73, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: SYGGAAYGUPPQLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 504.68, ALogP 5.02, HBA 4, HBD 3, PSA 86.46, QED 0.38
Compound (SMILES): CC[C@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
InChIKey: OCQXTRMPQSQDAK-MHZLTWQESA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human MDA-MB-231 cells by BCECF-AM dye based assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 461.56, ALogP 5.06, HBA 6, HBD 1, PSA 76.82, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C1=O
InChIKey: RPSFKANBBKOJQG-ZKUUFLNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1030.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: DJUQBXOPYHPCID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 427.51, ALogP 4.54, HBA 7, HBD 1, PSA 90.52, QED 0.49
Compound (SMILES): CN1Cc2cc(COc3cccc(-c4n[nH]cc4-c4ccncc4)c3)ccc2C1=O
InChIKey: QMZVDKDLGHTKND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.45, ALogP 4.3, HBA 4, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2ccc(O)cc2s1
InChIKey: QCMGZLONJKZAJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.33, ALogP 3.07, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): O=C(NCCCC(F)(F)F)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: QLYRKCQJXUHZTQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.38, ALogP 4.62, HBA 4, HBD 2, PSA 85.51, QED 0.44
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1cc(Cl)ccc1F
InChIKey: IYKYRQZWHPQIIW-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.95, ALogP 4.67, HBA 5, HBD 1, PSA 85.67, QED 0.27
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)CCNCC3)S(=O)(=O)N1
InChIKey: QKSXFCNKUJJHHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 315.33, ALogP -0.6, HBA 5, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): O=C(c1ccc(Nc2cc(-c3ccc4nnn(C5CCCC5)c4c3)ccn2)nc1)N1CCOCC1
InChIKey: UOELEQRVSFNQPZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 9.92 nM (pChEMBL 8)
Descriptors: MW 469.55, ALogP 4.22, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): CCNC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: UZJNCCRBYYXHTF-KSKSGFSYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.46, ALogP 3.98, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): O=C[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)COc1ccc(Cl)cc1Cl
InChIKey: HKJKOHDJUKCNRG-UAYHHJIBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 496.39, ALogP 2.21, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: QIIAUGGAFMGWNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 402.5, ALogP 4.04, HBA 5, HBD 3, PSA 81.86, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2Cc3c(cc(OC)cc3OC)CC2C2CCCCC2)cc1
InChIKey: UJECFCCPTXCYTH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.53, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccccc1-c1ccc(C[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(N)=O)cc1
InChIKey: IBGCCGGSXGDHJO-BQXRJHOYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 538.65, ALogP 1.39, HBA 6, HBD 4, PSA 151.06, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccc(F)cc3)c2)cc1O
InChIKey: SAISKAQAHVDKHA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.31, ALogP 4.04, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)c[nH]c3c2)CC1
InChIKey: SNJYYFZIOCXQLC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.3, ALogP 4.85, HBA 3, HBD 2, PSA 57.94, QED 0.67
Compound (SMILES): CC(=O)c1ccc(-c2cncc(C(=O)NC(C)C)c2)cc1
InChIKey: ZOCJVJQUESRVNL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.34, ALogP 3.09, HBA 3, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccno1)c1ccc(-c2ccccc2)cc1
InChIKey: BYUMSWBYARXABD-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 454.53, ALogP 5.04, HBA 5, HBD 1, PSA 88.33, QED 0.44
Compound (SMILES): CC(=O)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1.Cl
InChIKey: REJLWSXOPBBGNA-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 24.59 nM (pChEMBL 7.610000133514404)
Descriptors: MW 368.39, ALogP 3.39, HBA 5, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: FLFNAHDPAHKVGI-DRZUEJPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1014.29
Compound (SMILES): CC1CC(=O)NC(=O)C1
InChIKey: OTQNZVVDFWNHDO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 127.14, ALogP 0.06, HBA 2, HBD 1, PSA 46.17, QED 0.47
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(Cl)cc3Cl)c2)n1
InChIKey: OKPGXOYIJURCQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 154.39 nM (pChEMBL 6.809999942779541)
Descriptors: MW 493.81, ALogP 5.57, HBA 7, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): C=CC1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIKey: IFTHQZYTXKIHJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 469.52, ALogP 4.78, HBA 7, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(NCCOCCOCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)sc2c1
InChIKey: PWVHWGSXBYTNNZ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to Alpha-synuclein (unknown origin) preformed fibrils assessed as dissociation constant by FP assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 729.81, ALogP 3.33, HBA 12, HBD 3, PSA 174.49, QED 0.1
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2[C@]2(C)NC(c3ccc(-c4scnc4C)cc3)=NC2=O)C(C)(C)C)on1
InChIKey: TZEXXAFZJBGPFF-YTBIZOFCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 535.67, ALogP 3.84, HBA 8, HBD 2, PSA 120.92, QED 0.51
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccncc1
InChIKey: RWDRTIQUTFPHNH-LXEWORDXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.58, ALogP 4.03, HBA 6, HBD 3, PSA 126.85, QED 0.47
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Cc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIKey: DMHLNNKJSFCGOC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 488.5, ALogP 5.42, HBA 3, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2cc3ccccc3s2)cc1
InChIKey: JLQOHGUEUGDAOP-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.49, ALogP 3.63, HBA 4, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: VVLHCHPQYBPEER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 706.26, ALogP 9.95, HBA 8, HBD 2, PSA 90.42, QED 0.1
Compound (SMILES): CC(C)c1cc(OCC2CCCC2)c(I)cc1Oc1cnc(N)nc1N
InChIKey: OSSIMYLURKJCJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 10.16 nM (pChEMBL 7.989999771118164)
Descriptors: MW 468.34, ALogP 4.73, HBA 6, HBD 2, PSA 96.28, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC1=O)C(N)=O
InChIKey: RCAGOLNKZCTEPZ-UOEWMARJSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1292.37
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccco1
InChIKey: YKRUUNRQTOOJCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 312.41, ALogP 3.31, HBA 3, HBD 1, PSA 45.48, QED 0.89