lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4ccccc4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1Cl
InChIKey: QTZUBYJSRLXUNT-VBHAUSMQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 568.06, ALogP 2.32, HBA 9, HBD 3, PSA 143.8, QED 0.31
Compound (SMILES): COc1cccc(-c2cnc(C(=O)NCCCCCCCC(=O)NO)s2)c1
InChIKey: IYNMNOJVZMPVFR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 67.79 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.49, ALogP 3.39, HBA 6, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ccnc3sccc23)cc1
InChIKey: NVYKYLFITYMOFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.41, ALogP 3.41, HBA 5, HBD 2, PSA 71.09, QED 0.77
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-FUNFUTOTSA-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): CCNC(=O)CNC(=O)c1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: DCDWKQMSVRWNJS-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.44, ALogP 2.77, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)cc1
InChIKey: FKFDZMXJTBHJSX-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 654.47, ALogP 7.42, HBA 6, HBD 2, PSA 113.45, QED 0.18
Compound (SMILES): CC(=O)Nc1cc2c(cn1)COc1cc(OC[C@@](C)(N)CC(C)C)ccc1-2
InChIKey: OQMXEZIHZRSBOY-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant AAK1 (unknown origin) expressed in baculovirus assessed as reduction in AP-2 phosphorylation
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 369.47, ALogP 3.74, HBA 5, HBD 2, PSA 86.47, QED 0.81
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(CNC(=O)CC#N)nc2cc1OCCCN1CCCC1
InChIKey: GFGUIIJERZULME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.63, ALogP 2.54, HBA 9, HBD 2, PSA 115.64, QED 0.45
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3cccc(C(C)(C)C)c3)c(=O)c2cc1OC
InChIKey: VLEVNJOYDBENTG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 448.56, ALogP 4.93, HBA 5, HBD 0, PSA 60.77, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)NC3CC3)CC2)n1
InChIKey: MGOHQFHVGUHOFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 619.72, ALogP 2.41, HBA 12, HBD 1, PSA 113.77, QED 0.37
Compound (SMILES): O=C(NCc1cn2ccccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: YSKBAROJGAYRML-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 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 319.32, ALogP 1.27, HBA 6, HBD 1, PSA 80.77, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CNCC2
InChIKey: IUSXRAZQYPJDMX-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 assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.45, ALogP 4.02, HBA 7, HBD 2, PSA 106.65, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1/N=C/c1ccccc1
InChIKey: XCLZMNJBBBTJCU-ODXRKRKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using D-glucuronate by measuring NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 21126 nM (pChEMBL 4.670000076293945)
Descriptors: MW 340.43, ALogP 3.63, HBA 5, HBD 1, PSA 52.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)ccc2SC)cc1F
InChIKey: ZJTXDJDKDBYOPX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 291.35, ALogP 3.32, HBA 3, HBD 1, PSA 52.32, QED 0.88
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4CC5(CCNC5)C4)nc4ccccc4c32)c1
InChIKey: SEOLFDAVHPPSTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 402.93, ALogP 4.69, HBA 4, HBD 1, PSA 33.09, QED 0.54
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1cc(OC3COC3)c(F)cc12
InChIKey: KBCZRBSJSFIKOG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.3, ALogP 1.81, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)C)c(O)c1
InChIKey: PCXRACLQFPRCBB-ZWKOTPCHSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 using Mca-APK(Dnp) as substrate incubated for 30 mins by fluorometer analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 316.49, ALogP 5.93, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1cc(-c2ccccc2)cc(-c2ccccc2)c1)C(=O)O
InChIKey: HABXEXNBFIRCRF-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(OC4CC4)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: KPCRHHPIJGMGPW-OAHLLOKOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 458.92, ALogP 3.98, HBA 5, HBD 1, PSA 62.24, QED 0.7
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCCCN)n3)ccc2C1
InChIKey: XVFMIEBCFYSYBS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 494.56, ALogP 3.83, HBA 7, HBD 4, PSA 116.4, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C#N)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: MHSZPIROSFOAPI-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 536.55, ALogP 3.28, HBA 10, HBD 2, PSA 161.28, QED 0.36
Compound (SMILES): O=C(NCc1ccc2sccc2c1)[C@@H]1CCCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
InChIKey: RPVUYLFRBVBINJ-LJQANCHMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.58, ALogP 5.58, HBA 7, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): CCCCCC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: NXLGMYSOMJBAKL-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 = 1238.8 nM (pChEMBL 5.909999847412109)
Descriptors: MW 260.34, ALogP 2.13, HBA 3, HBD 2, PSA 72.19, QED 0.48
Compound (SMILES): COCCOc1nnc(NC(=O)c2ccncc2-c2ccccc2OC)s1
InChIKey: AUBKAWRCDMKJRT-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 386.43, ALogP 2.89, HBA 8, HBD 1, PSA 95.46, QED 0.59
Compound (SMILES): O=C(CO)Nc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: JXNCLBWOSVVYMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 136.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 267.29, ALogP 2.16, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): COc1cccc(CNCC(O)CNC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: VTMDHJIXDMSNJC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 404.51, ALogP 3.09, HBA 4, HBD 3, PSA 70.59, QED 0.49
Compound (SMILES): CN1Cc2cc(-c3cc(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)ccc2C1=O
InChIKey: WVUGIJUDANWNRU-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.41, ALogP 3.74, HBA 3, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): CNc1cc(Nc2cccn(C3COC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: HWZSHYNQYPFCTD-HOCLYGCPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 16 μl of DNA-tagged kinase extract, 3.8 μl liganded affinity beads, and 0.18 μl test compound (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA)]. Extracts were used directly in binding assays without any enzyme purification steps at a ≥10,000-fold overall stock dilution (final DNA-tagged enzyme concentration <0.1 nM). Extracts were loaded with DNA-tag and diluted into the binding reaction in a two step process. First extracts were diluted 1:100 in 1× binding buffer (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA) containing 10 nM DNA-tag. This dilution was allowed to equilibrate at room temperature for 15 minutes and then subsequently diluted 1:100 in 1× binding buffer. Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 439.48, ALogP 1.15, HBA 10, HBD 3, PSA 123.81, QED 0.5
Compound (SMILES): N#Cc1ccc(/C(=C\CCc2ccc(F)cc2)n2ccnc2)cc1
InChIKey: ZDGWEJQWHPGUSP-BIMFAAKUSA-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 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 317.37, ALogP 4.42, HBA 3, HBD 0, PSA 41.61, QED 0.7
Compound (SMILES): CNc1nc(NCc2cccc(-c3ccc(=O)n(C)c3)c2)cc(-c2ccc(=O)n(C)c2)n1
InChIKey: LLJSMVYIYVBHGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4BD1 (44 to 168 residues) expressed in Escherichia coli BL23 (DE3) by fluorescence polarization analysis
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 428.5, ALogP 2.86, HBA 8, HBD 2, PSA 93.84, QED 0.49
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: OAVBPTNWOYTJJQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.45, ALogP 3.53, HBA 5, HBD 2, PSA 77.93, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccc(OS(N)(=O)=O)c(Cl)c3)o2)cc(C)c1O
InChIKey: PBZBUQJUEZSJRT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate incubated for 1 hr followed by substrate addition measured after 24 hrs in presence of E1S by HPLC analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.9, ALogP 3.78, HBA 6, HBD 2, PSA 123.07, QED 0.61
Compound (SMILES): COc1cccc(-c2csc(N3N=C(C)/C(=C\c4ccc(C(=O)O)cc4)C3=O)n2)c1
InChIKey: GZNSEZVQTWFCIR-VCHYOVAHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.46, ALogP 4.32, HBA 6, HBD 1, PSA 92.09, QED 0.62
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: XKZHNFLHDHLLRG-WKZZHUGKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.61, ALogP 3.69, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4nccn4)cc3C2=O)C(=O)N1
InChIKey: BWKROUZQCPJHCS-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.37, ALogP -0.72, HBA 8, HBD 1, PSA 131.33, QED 0.7
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1F
InChIKey: QVWJICQPIVLJGF-UHFFFAOYSA-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 525.62, ALogP 5.34, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)cc2Cl)n2cnnc2)cc1
InChIKey: MXITWKPGXPKPHO-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 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.76, ALogP 2.98, HBA 6, HBD 1, PSA 77.97, QED 0.8
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]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)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)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: KLQYLZKMVRUXPJ-BBRYINCHSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 3360.86
Compound (SMILES): N#CCc1cnc(C2=CC3OCOC3C=C2)n1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: NUYGNIRJLNARPZ-ZLPCBKJTSA-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 405.46, ALogP 1.59, HBA 9, HBD 2, PSA 109.91, QED 0.77
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIKey: VELJFUONOZUMGS-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 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 556.66, ALogP 2.82, HBA 9, HBD 1, PSA 109.66, QED 0.49
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c2cnn3S(=O)(=O)c2ccccc2)CC1
InChIKey: ZZOIPMUQGIEMPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.58, ALogP 1.68, HBA 9, HBD 1, PSA 110.76, QED 0.47
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OCc2cncn2-3)n1
InChIKey: DXJQHCAHVZRBRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.42, ALogP 3.39, HBA 8, HBD 1, PSA 99.75, QED 0.54
Compound (SMILES): O=C(NCc1cn2cc(CNC3CCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: RTOSUKQBDUCHAU-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 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.46, ALogP 1.91, HBA 7, HBD 2, PSA 92.8, QED 0.51
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NC(=O)c4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: LOUPSXCQSILYTA-CTYIDZIISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.35, ALogP 5.05, HBA 5, HBD 1, PSA 73.34, QED 0.47
Compound (SMILES): CN(C)CCn1ncc2cc(N)cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c21
InChIKey: RNZDWJZOYCXKDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.53, ALogP 3.87, HBA 8, HBD 2, PSA 89.82, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: IYPKWAWYFYTUNA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 483.58, ALogP 3.11, HBA 8, HBD 2, PSA 109.03, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccccc4)ccc3[nH]1)CC2
InChIKey: FKEWNNFCGXSKRD-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 = 4934 nM (pChEMBL 5.309999942779541)
Descriptors: MW 412.49, ALogP 5.05, HBA 3, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](CO)CC2)s1
InChIKey: GAIQDFYUKHCUJK-GASCZTMLSA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.56, ALogP 3.94, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4ccncc4)cc23)cc1
InChIKey: UEZDBROXKNBQFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.47, ALogP 3.9, HBA 7, HBD 1, PSA 84.84, QED 0.58
Compound (SMILES): Cn1nc(-c2ccc(CNS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: BTTUZZPUYFEIJE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.4, ALogP 0.89, HBA 5, HBD 2, PSA 107.08, QED 0.73
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccccc4)c3)C2)c1)C(=O)O
InChIKey: DLWVHIPFXNIHQG-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 479.6, ALogP 5.16, HBA 4, HBD 1, PSA 83.91, QED 0.51
Compound (SMILES): O=C(NCc1cn2cc(Br)ccc2n1)c1cccc2[nH]ncc12
InChIKey: DLZQHIRMXICTTB-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 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 370.21, ALogP 2.9, HBA 4, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): Cc1ccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)nc23)cc1
InChIKey: OZFZKSHZHSKHGZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.43, ALogP 3.46, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)c4ccc(S(C)(=O)=O)cc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: LFFMRQPDVZWFCM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 568.46, ALogP 5.73, HBA 7, HBD 3, PSA 138.45, QED 0.26
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)C(F)(F)F)C2
InChIKey: BRVQFHNHQLXSDA-UHFFFAOYSA-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 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 549.01, ALogP 4.11, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: GVGWJKUIRBCGMX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 599.72, ALogP 5.83, HBA 7, HBD 1, PSA 132.98, QED 0.27
Compound (SMILES): C#CCN(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: BTEJXTBVWONFFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 395.55, ALogP 5.02, HBA 3, HBD 1, PSA 48.57, QED 0.53
Compound (SMILES): Cc1ccc(COc2ccc(-c3ncc[nH]3)cc2NC(=O)C#Cc2ccccc2)cc1
InChIKey: RRRDSGXKQKNURJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 407.47, ALogP 4.95, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): CCC(=O)N(CC(CC)N1CCCCC1)c1ccccn1
InChIKey: FCLLICAXQXJOEJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.42, ALogP 3.09, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(S(=O)(=O)CCC(=O)O)C3C)cc1C#N
InChIKey: WJXBRLTZVJXZPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 795.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.56, ALogP 3.65, HBA 6, HBD 1, PSA 116.93, QED 0.59
Compound (SMILES): N#CN1CC2CCCC(Nc3ccccc3C(F)(F)F)C2C1
InChIKey: BAWNDWQWOFOQKR-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD2 (217 to 447 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.33, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.85
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: DIGRPTIMZMHXKX-UHFFFAOYSA-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 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 532.41, ALogP 5.3, HBA 8, HBD 2, PSA 115.33, QED 0.31
Compound (SMILES): COc1cccc(SC2=CC(=O)c3cccc(O)c3C2=O)c1
InChIKey: FKUQPQABTSLCJZ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 312.35, ALogP 3.46, HBA 5, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1ccc(Cl)cc1
InChIKey: UTZJMYCMNMRQMT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 320.78, ALogP 5, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Cl)c(Cl)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: VRGPEYANIVUGSI-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.2, ALogP 3.4, HBA 6, HBD 2, PSA 120.9, QED 0.69
Compound (SMILES): C=CCCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: DDZFZFNURJLLIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 827.95, ALogP 3.94, HBA 15, HBD 4, PSA 199.92, QED 0.07
Compound (SMILES): O=C1OC(Cn2c(-c3ccccc3)n[nH]c2=S)c2ccccc21
InChIKey: NSJQHWQZVABJQE-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.38, ALogP 3.52, HBA 5, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2[nH]c(-c3cc[nH]n3)nc12
InChIKey: LXQPWBFVIIXOMV-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 383.46, ALogP 1.8, HBA 7, HBD 2, PSA 95.19, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NCCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: KPOYJBACVNYNKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 3.85, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): CC(C)c1nnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)s1
InChIKey: VVHWBFOEVSKNDW-SSHHRWTQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 485.53, ALogP 0.65, HBA 13, HBD 4, PSA 179.12, QED 0.31
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCC6)c5)cc24)CCCCCC3)C1
InChIKey: ZENMDQOVZIKSED-FTBISJDPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 469.63, ALogP 5.23, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): CN(C)CC(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: OTIMTRNHWWKMHS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 527.56, ALogP 1.17, HBA 9, HBD 3, PSA 138.02, QED 0.41
Compound (SMILES): CCCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: FDIYCRKTJIMXPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 507.48, ALogP 7.09, HBA 5, HBD 1, PSA 62.66, QED 0.34
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)n2c(nc3cc(Cl)c(Cl)cc32)N1
InChIKey: SWTHGGXURKLLJR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.34, ALogP 5.65, HBA 6, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): N#Cc1ccccc1Cn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c1=O
InChIKey: SAQZZOAKBUXUPF-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 466.28, ALogP 3.98, HBA 7, HBD 2, PSA 120.9, QED 0.44
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: MLCBVJUZZGUWKC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 975.01, ALogP 6.26, HBA 12, HBD 4, PSA 218.18, QED 0.06
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: UCSSXRJZMVWANS-KEBDBYFISA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.42, ALogP 3.61, HBA 6, HBD 2, PSA 68.09, QED 0.44
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: HWFGOWARTXKAQA-JOYOIKCWSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.4, ALogP 3.24, HBA 5, HBD 1, PSA 71.01, QED 0.85
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CCNCC4)cc3OC)c12
InChIKey: OBDDJYPNWRSMSZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.55, ALogP 2.08, HBA 9, HBD 3, PSA 106.15, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: XCCCZACEYZSLFG-XNHKUAGSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 40539 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1509.85
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc4[nH]ccc24)COCC3)nc1
InChIKey: ZBZFFHNNNCMCJQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.34, ALogP 3.16, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2C)C(=O)N(C)C3=O
InChIKey: QWKCGGHRIHBXAU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 397.43, ALogP 4.21, HBA 5, HBD 0, PSA 56.47, QED 0.4
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: DBWRARBXPLHGRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 4, PSA 124.69, QED 0.34
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCCc3ccccc3)cc2O1
InChIKey: IVTGESYDUUOLAY-GOSISDBHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.49, ALogP 3.39, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)Nc1ccc(/C=C/C(=O)NO)cc1
InChIKey: CSYBTCHWZOWTNC-XAYULXIRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.98, ALogP 4.67, HBA 7, HBD 3, PSA 121.5, QED 0.19
Compound (SMILES): CN(c1ccc2ncccc2c1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: JKXYPJZBOPXUBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 486.54, ALogP 5.18, HBA 7, HBD 3, PSA 125.71, QED 0.3
Compound (SMILES): O=C(Nc1cc(F)cc2cccnc12)c1cnc(NCCN2CCS(=O)(=O)CC2)cn1
InChIKey: LBNRHYCEDVXFSO-UHFFFAOYSA-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 human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 2286 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.49, ALogP 1.56, HBA 8, HBD 2, PSA 117.18, QED 0.59
Compound (SMILES): Cc1c(-c2nnc(Nc3cccc(CNCC(=O)O)c3)o2)cccc1-c1cccc(-c2nnc(Nc3cccc(CNCC(=O)O)c3)o2)c1C
InChIKey: STFOQKGVKDUCBA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 674.72, ALogP 5.91, HBA 12, HBD 6, PSA 200.56, QED 0.08
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: AWOJGWQGJIQZET-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 = 0.8892 nM (pChEMBL 9.050000190734863)
Descriptors: MW 398.45, ALogP 1.63, HBA 8, HBD 1, PSA 127.13, QED 0.61
Compound (SMILES): CCCCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: KWXPECHBXCSPES-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 723.8, ALogP 7.84, HBA 10, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): CC(=O)N1CCc2c1ccc(Cl)c2C(F)(F)F
InChIKey: OCTQANMBVHBRLQ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.65, ALogP 3.27, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIKey: SCEXGQIBZAVTMB-SJFQRJNKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 4 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 622.72, ALogP 5.77, HBA 7, HBD 2, PSA 93.52, QED 0.27