lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C(c2ccc(O)cc2O)C(=O)c2c(O)cccc21
InChIKey: LWCAHETWUAFCPC-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 282.25, ALogP 2.27, HBA 5, HBD 3, PSA 94.83, QED 0.75
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2F)[C@H](C)C1
InChIKey: FDCOYKWAEQLXBI-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccc(C(=O)NCc3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: VERCIXYLISRXKH-HRKWZSCTSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 649.8, ALogP 7.59, HBA 5, HBD 3, PSA 111.26, QED 0.12
Compound (SMILES): COC(=O)c1cc2c(OS(=O)(=O)CCNc3c4c(cn(C)c3=O)C(=O)C(OC)=C(C)C4=O)c(C)c(OC)c(O)c2c[n+]1C
InChIKey: TXPSGMCSYMKSCD-UHFFFAOYSA-O
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 (unknown origin) fusion protein expressed human Rh4 cells cotransfected with ALK-Luc incubated for 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 616.63, ALogP 1.29, HBA 13, HBD 2, PSA 180.41, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIKey: RETJOMUJBNJYKU-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.56, ALogP 5.88, HBA 4, HBD 2, PSA 87.32, QED 0.42
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1cncnc1
InChIKey: LOMPQILDOBKNIH-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 594.75, ALogP 4.4, HBA 9, HBD 2, PSA 150.78, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)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](CC(C)C)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: HIAJBTWGHOLFLJ-LAYGTMCPSA-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 = 7724 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1499.85
Compound (SMILES): O=Cc1nc2ccccn2c1C=C1COC1
InChIKey: INYSAQAXRAABJV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 214.22, ALogP 1.56, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Cn1ncc2c(NC3CC4(COC4)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: SRHRUCJWJUYIAU-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.47, ALogP 2.07, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F
InChIKey: XSNGUUQIRDMTHK-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 656.46, ALogP 7.68, HBA 5, HBD 2, PSA 104.22, QED 0.18
Compound (SMILES): COC(=O)[C@H](C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: UMWJBFSPIYCGRG-SDZLHINSSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 1.27, HBA 7, HBD 2, PSA 92.68, QED 0.65
Compound (SMILES): CS(=O)(=O)c1sc(OCC(F)(F)F)c2c1[C@H](O)C(F)(F)C2
InChIKey: NQMVPQMOFWNTIW-LURJTMIESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 352.3, ALogP 2.32, HBA 5, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1cc(CNC(=O)CCCc2cccs2)ccc1O
InChIKey: HCUVEUVIUAJXRB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 305.4, ALogP 3.1, HBA 4, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): Oc1ccc(-c2cc3cccnc3[nH]2)cc1F
InChIKey: LJHYFLSUSRRRNM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 228.23, ALogP 3.07, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): O=C(CCCCCNC(=O)C(Cl)Cl)Nc1ccccc1[As]1SCCCS1
InChIKey: UDGHVZAMZBOEGM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 497.35
Compound (SMILES): Cc1cc(=O)[nH]c2c1C(=O)C(NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)=CC2=O
InChIKey: GKOUESSFMCKDBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 240 sec by spectrophotometer based Ellman's method
Measurement: IC50 = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 490.99, ALogP 4.51, HBA 6, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): O=C(CCCCCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CC1)NO
InChIKey: DQWCUUGNKJXOEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.5, ALogP 2.2, HBA 6, HBD 5, PSA 139.45, QED 0.2
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(C#N)c2)o1
InChIKey: KZGYBWJBYAMFIH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 567.61, ALogP 3.95, HBA 11, HBD 3, PSA 178.91, QED 0.2
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cnc4[nH]ccc4c3)ncc1N(C1(CCO)CC1)C2=O
InChIKey: YWWPYXNVIYKBAB-NRFANRHFSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.47, ALogP 1.88, HBA 7, HBD 2, PSA 107.47, QED 0.66
Compound (SMILES): COc1ccc(CN(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIKey: ANRWOGLZFAYXEB-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.99, ALogP 4.51, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCC(OCc2cccc(F)c2)CC1
InChIKey: ODRRCFJWLSSRKZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: human P2X7 channel assay by automated patch-clamp: In order to directly monitor the block of P2X7 channel, an electrophysiological assay was developed and implemented on the QPatch16X automated electrophysiology instrument.HEK-293 cells expressing the P2X7 channels were cultured in modified EMEM.72 hours before experiment, 5 million cells were seeded onto T225 flasks. Just before the experiment cells were washed twice, detached from the flask with trypsin-EDTA, re-suspended in the suspension solution and placed on the QPatch 16x.The compounds (20 mM in a 100% DMSO) stored at −20° C. were prepared the day of the experiment (a first dilution 1:20 in 100% DMSO to prepare a 1 mM stock solution, then a 1 microM solution in external solution+a serial dilution 1:10).The standard whole-cell voltage clamp experiments were performed at room temperature. For these experiments the multihole technology was used and the data were sampled at 2 KHz.The intracellular solution contained (mM) 135 CsF, 10 NaCl, 1 EGTA, 10 HEPES, (pH 7.2 with CsOH) whereas the extracellular contained (mM) 145 NaCl, 4 KCl, 0.5 MgCl2, 1 CaCl2, 10 HEPES, 10 Glc (pH 7.4 with NaOH).After establishment of the seal and the passage in the whole cell configuration, the cells were held at −80 mV. The P2XR7 current was evoked by applying 100 microM of BzATP alone (4 times) and then in the presence increasing concentrations of the compound under investigation (1, 10, 100 and 1000 nM).The pre-incubation periods 5 to 8 contain increasing concentrations of the compound of interest (1, 10, 100 and 1000 nM), as illustrated in FIGURE.The maximal inward current evoked by BzATP in absence or presence of increasing concentrations of the compounds under investigation was measured and normalized. The potential modulatory effect was measured as % of control and as IC50 determined fitting the dose-response curves data with the following equation:Y=100/(1+10^((Log IC50-X)*HillSlope))where:X: log of concentrationY: normalized response, 100% down to 0%, decreasing as X increases.LogIC50: same log units as XHillSlope: slope factor or HS, unitless.
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.02, ALogP 5.54, HBA 5, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): CC(C1CCCC1)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: HDOXYDHZDFTFMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 492.55, ALogP 2.74, HBA 5, HBD 1, PSA 95.48, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC4CCC4)c23)c1
InChIKey: COULJTAEODXAIT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.48, ALogP 5.65, HBA 5, HBD 2, PSA 80.05, QED 0.4
Compound (SMILES): CC(NC1=C(Cl)C(=O)c2cccnc2C1=O)c1cn(-c2ccc(CO)cc2)nn1
InChIKey: XSEYUBHGRYYOGZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of full-length recombinant human CDC25A using OMFP as substrate incubated for 5 to 8 mins by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.83, ALogP 2.33, HBA 8, HBD 2, PSA 110, QED 0.66
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccc(OC)cc2F)[nH]c2ccc(OC)cc12
InChIKey: ZGVHQGAUTXIWON-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 402.42, ALogP 3.3, HBA 5, HBD 3, PSA 92.81, QED 0.56
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(Cl)cn2)[C@@H](C)C1
InChIKey: XSKMTIGVIQLGBB-ZFWWWQNUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCC(C)CC4)cc3)c2c1
InChIKey: WZAJWVDETFBAOO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 403.53, ALogP 5.7, HBA 5, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): COc1cccc([S+]([O-])/C=C/c2ccccc2C(F)(F)F)n1
InChIKey: YWUDEIUGKSUYTA-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.33, ALogP 3.89, HBA 3, HBD 0, PSA 45.18, QED 0.8
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4ccccc43)cc2)[C@H]1NC(C)=O
InChIKey: UKBYIQMZAYZFOH-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.63, ALogP 4.33, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](O)C2)s1
InChIKey: VZPADPWXORWKQU-MNOVXSKESA-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 479.92, ALogP 3.65, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): COc1cc2c(C(=O)N(C)OC)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: MQAOPINZKFWEQH-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 411.46, ALogP 2.71, HBA 7, HBD 0, PSA 73.24, QED 0.58
Compound (SMILES): O=C(NO)c1cc(-c2ccc(OCc3ccccc3)cc2)on1
InChIKey: RYLAQBBYPHJBFK-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.31, ALogP 3.04, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JXVMHGBIDCPAQD-OCCHXLOTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.66, ALogP 4.58, HBA 5, HBD 2, PSA 75.99, QED 0.58
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(Cl)nc4)cc3c21
InChIKey: GWUYAWKCZWVWGW-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.86, ALogP 5.3, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): Cn1nnc(-c2nc(-c3cccnc3)no2)n1
InChIKey: GVKFUETYDMWXJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 229.2, ALogP 0.32, HBA 8, HBD 0, PSA 95.41, QED 0.62
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccn(CC(F)(F)F)n3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: WUFWCPCEYZPHKX-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.48, ALogP 2.32, HBA 9, HBD 2, PSA 110.62, QED 0.33
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc([S@@](C)(=N)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: JQVRLKISCKXOFS-YTTGMZPUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 446.54, ALogP 4.58, HBA 8, HBD 3, PSA 112.88, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-n4nc(N)c5ccccc54)c4cc[nH]c4n3)cc2)CC1
InChIKey: PSGLRMCIIGRRLV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.53, ALogP 3.37, HBA 8, HBD 3, PSA 103.92, QED 0.39
Compound (SMILES): C#CC1CCN(C(=O)c2cn(-c3ccc4scc(C)c4c3)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIKey: KNTSYYKDKFNRKN-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 486.59, ALogP 5.02, HBA 6, HBD 0, PSA 60.77, QED 0.38
Compound (SMILES): O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC1CC1
InChIKey: VTRCSNUUQLOZOS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.4, ALogP 2.58, HBA 7, HBD 1, PSA 77.12, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: DRIVOCIAOJTZRD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 391.28, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCCCN(CCCC)CC(=O)n1nc(-c2cc3ccccc3oc2=O)cc1-c1ccccc1
InChIKey: KKIPYJGYNOGTCD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of recombinant His-tagged human telomerase expressed in insect cells preincubated for 15 mins followed by dNTPs and oligonucleotide primer and measured after 3 to 6 mins by PCR-based TRAP assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 457.57, ALogP 5.87, HBA 6, HBD 0, PSA 68.34, QED 0.28
Compound (SMILES): O=C(NCC1CC1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SXIVYUVOQGAYOU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 413.21, ALogP 2.75, HBA 6, HBD 4, PSA 124.67, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: UXXVSKZULVAJOF-JYJNAYRXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 554.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.58, ALogP 0.51, HBA 5, HBD 5, PSA 142.42, QED 0.28
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: JFCCLEWBAGSLFT-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human A2AAR assessed as inhibition constant
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.41, ALogP 1.46, HBA 9, HBD 3, PSA 132.45, QED 0.46
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c23)C1
InChIKey: BSBZFPBEYMSVPJ-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 366.86, ALogP 3.32, HBA 5, HBD 2, PSA 94.62, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(NC(=O)CCCCCCC(=O)NO)c3)CC1)C2
InChIKey: WCCIPIPPRWMNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 565.71, ALogP 5.15, HBA 7, HBD 3, PSA 117.2, QED 0.16
Compound (SMILES): COc1cc2c3c(cc4ccccc4c3c1OC)N(C(=O)c1cc[n+](Cc3ccccc3Cl)cc1)CC2.[Br-]
InChIKey: IPKZCCKSINTNEJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 510.01, ALogP 6.2, HBA 3, HBD 0, PSA 42.65, QED 0.21
Compound (SMILES): Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(CN[C@H](CO)C(=O)O)cc21
InChIKey: QWNZDAOBUYXQLY-GOSISDBHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF binding assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 509.95, ALogP 3.34, HBA 9, HBD 4, PSA 130.76, QED 0.28
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1cccnc1
InChIKey: YMJHHNJPPWCQDM-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 23891 nM (pChEMBL 4.619999885559082)
Descriptors: MW 253.26, ALogP 2.48, HBA 4, HBD 1, PSA 63.33, QED 0.71
Compound (SMILES): Cc1cccc(/N=N\c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1
InChIKey: VDVFDSRRKNMRSY-ZIADKAODSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 365 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.93, ALogP 7.07, HBA 4, HBD 0, PSA 49.96, QED 0.31
Compound (SMILES): CC(C)[P+](Bc1ccc(O)cc1)(c1ccccc1)C(C)C
InChIKey: HZUONJRSLHKOAH-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.18
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: OXICLXLJBMPGTO-VVFHIECESA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK292T cells incubated for 24 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 917.19, ALogP 9.39, HBA 10, HBD 4, PSA 183.94, QED 0.05
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(F)c1F
InChIKey: LVUBVNZTMIPTKB-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 584.06, ALogP 6.19, HBA 5, HBD 4, PSA 99.69, QED 0.28
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2N)cc1
InChIKey: VMNKBYZDOJQBIH-SSDVNMTOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.49, ALogP 0.93, HBA 8, HBD 3, PSA 148.7, QED 0.39
Compound (SMILES): CCNc1nc(N)nc2nc(-n3cccn3)ccc12
InChIKey: RKPCPUXKQMDYGF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.28, ALogP 1.22, HBA 7, HBD 2, PSA 94.54, QED 0.73
Compound (SMILES): Clc1ccc2c(c1)OC1(C=C2)CNC1
InChIKey: KXPZVLXMYGEDEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 207.66, ALogP 2.09, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): C[C@@]12C(=O)N(c3ccc(Cc4ccncc4)cc3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DZGUDPKHBIPNCC-MTIDIVMFSA-N
Target: Pachytene checkpoint protein 2 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q15645
Assay: Binding affinity to TRIP13 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.43, ALogP 3.12, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: YOVZKJOXUQZXQW-XSLAGTTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.58, ALogP 1.13, HBA 6, HBD 3, PSA 133.91, QED 0.46
Compound (SMILES): O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)ccc1O)C1CCc2ccccc21
InChIKey: DXTZXIGDFZXLEL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.37, ALogP 4.72, HBA 5, HBD 2, PSA 100.67, QED 0.38
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c(F)n[nH]c23)c(=O)[nH]c1=O
InChIKey: XEGYOHCORJZWNI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CNCCNC(=O)OC(C)(C)C)cc2C1=O
InChIKey: QFERUXGQIMBQIY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 485.58, ALogP 5.08, HBA 5, HBD 2, PSA 87.74, QED 0.36
Compound (SMILES): CC(=O)NCCC(=O)N1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: QTXSGGSWRLVNSJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.52, ALogP 3.34, HBA 5, HBD 1, PSA 91.66, QED 0.69
Compound (SMILES): CC(=O)N1Cc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: LBKSERXJVAEOFF-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.5, ALogP 3.45, HBA 5, HBD 1, PSA 74.35, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(Oc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc2)cc1
InChIKey: KYZLIFIZJVKJQE-MHZLTWQESA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 599.62, ALogP 5.85, HBA 8, HBD 3, PSA 154.61, QED 0.11
Compound (SMILES): CSc1ccc(C(=O)O)cc1-c1cncnc1
InChIKey: JHJDRNFBXMEFSO-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 246.29, ALogP 2.56, HBA 4, HBD 1, PSA 63.08, QED 0.84
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CCN3CCOCC3)CC2)n1
InChIKey: XYJJFGCFMUCSKK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.51, ALogP 2.51, HBA 7, HBD 0, PSA 67.52, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(CC(C)c3ccccc3)c2)cc1
InChIKey: PQVWCJQYBIRTMI-OUKQBFOZSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.52, ALogP 5.37, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CF
InChIKey: DBUNBDSGZDSPOW-AWEZNQCLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.41, ALogP 0.92, HBA 5, HBD 2, PSA 122.04, QED 0.45
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: HAZSBPWUMWZBDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.5, ALogP 4.67, HBA 5, HBD 2, PSA 72.73, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(S(=O)(=O)N(C)C)CC2
InChIKey: ASQDMWKVZNHGDO-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.59, ALogP 3.54, HBA 8, HBD 1, PSA 135.24, QED 0.54
Compound (SMILES): COc1cc(Br)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1O
InChIKey: WHFASLHQVJJGGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 380.28, ALogP 3.86, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cc1c(-c2cccc(-c3ccc(CNCCO)cc3)c2)cccc1-c1nnc(Nc2cccc(CNCCO)c2)o1
InChIKey: LPIPZABBMVSBSF-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 549.68, ALogP 5.29, HBA 8, HBD 5, PSA 115.47, QED 0.13
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1sccc1CN1CCOCC1
InChIKey: LZMOLVWJXWHOPE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 460.56, ALogP 3.13, HBA 6, HBD 2, PSA 83.03, QED 0.61
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(OC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: OXAGFYFVYQEWGE-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 484.54, ALogP 2.56, HBA 9, HBD 2, PSA 145.29, QED 0.44
Compound (SMILES): N#Cc1ccc(N(CCOc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: CASFGRIXQYAGFF-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 = 767.36 nM (pChEMBL 6.119999885559082)
Descriptors: MW 400.42, ALogP 1.08, HBA 9, HBD 1, PSA 136.36, QED 0.59
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cncc(-n3cnnc3)n2)CC1
InChIKey: WAYCHXWNLMVMOO-XYPYZODXSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.34, ALogP 0.74, HBA 7, HBD 1, PSA 94.82, QED 0.9
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)c2cccc(F)c2)cc1F
InChIKey: UGMYUYAMOAOMHD-SAIXKJTDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.35, ALogP 4.82, HBA 5, HBD 2, PSA 99.42, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2C(F)(F)F)CC1)c1n[nH]c2ccccc12
InChIKey: IHIVDYNEPGPRDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 445.49, ALogP 3.91, HBA 4, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC(OC)CC5)cn4)sc23)c(F)c1
InChIKey: PNOVAQBIZXPLCM-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 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 723.8, ALogP 7.84, HBA 10, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCCNS(C)(=O)=O)C3)cc1C#N
InChIKey: ILKBQJNOORBLJN-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 = 743.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 485.61, ALogP 3.14, HBA 6, HBD 1, PSA 108.73, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2nc(-n3ccnc3)c3ccccc3n2)cc1
InChIKey: LSBBUIAGNZFGEL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 mins by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 357.37, ALogP 3.27, HBA 6, HBD 1, PSA 89.77, QED 0.57
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ccccc4)N3)cc21)C(C)(C)C
InChIKey: AYFDMSNHRFJPTL-FATZIPQQSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.49, ALogP 3.73, HBA 4, HBD 2, PSA 79.25, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(F)cc(-c3n[nH]c4ncc(-c5cccc(S(C)(=O)=O)c5)cc34)c2)c1
InChIKey: SQEGDYHHZGIHGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.57, ALogP 5.49, HBA 6, HBD 3, PSA 126.07, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)cnc2-c2ccc(C)cc2)cc1
InChIKey: YSPSYEXGYSDGGD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 5.08, HBA 4, HBD 3, PSA 91.32, QED 0.28
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LGCHSPYDLIKTIC-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.37, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1ccc3sccc3c1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: USHHELWQSAJXTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 503.61, ALogP 4.52, HBA 6, HBD 1, PSA 91.72, QED 0.39
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: LMXLOYKFDZEHCS-SXGWCWSVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): O=C(NCc1cn2cc(C3CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: PUWSTUADDZXDJE-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 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 359.39, ALogP 2.15, HBA 6, HBD 1, PSA 80.77, QED 0.61
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4C)cn3)CC2)cc1
InChIKey: HFNCRJVRBFQMSN-YUDQIZAISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 579.7, ALogP 4.34, HBA 7, HBD 1, PSA 115.63, QED 0.39
Compound (SMILES): COc1ccccc1[C@H](C)NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JFRJRRMDOOWFAD-AKTXLMLESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 493.52, ALogP 0.92, HBA 11, HBD 4, PSA 162.57, QED 0.31
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1
InChIKey: QXZHCROHJQQFEJ-SRZZPIQSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 18650 nM (pChEMBL 4.730000019073486)
Descriptors: MW 404.85, ALogP 3.39, HBA 7, HBD 2, PSA 102.44, QED 0.34