lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NCCCCCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: BAWPMINJVHUYHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 672.81, ALogP 3.41, HBA 8, HBD 4, PSA 167.07, QED 0.17
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)sc12
InChIKey: SAHBXKMLZXQKKI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 163.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 453.96, ALogP 6.18, HBA 4, HBD 4, PSA 98.91, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: GEOMWDIBKGEBTE-ACCUITESSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 582.68, ALogP 3.81, HBA 6, HBD 2, PSA 111.29, QED 0.21
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1F)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: IAJPVARTIVZIGE-OCJFHSIUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 502.47, ALogP 3.03, HBA 7, HBD 2, PSA 116.28, QED 0.6
Compound (SMILES): COc1cccc(CN2C(=O)COc3ccc(-c4cnc5ccccn45)nc32)c1
InChIKey: MAHNDTJLIHMJOP-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.41, ALogP 3.33, HBA 6, HBD 0, PSA 68.96, QED 0.54
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4cnc(C(=O)NC)cc4C)CC3)cc2[nH]c1=O
InChIKey: LIRQECDVTOKYJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.53, ALogP 2.48, HBA 5, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc(C(C)(C)C)c1O
InChIKey: ZKAQOYNUDXRXMA-OCSSWDANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 484.67, ALogP 7.01, HBA 4, HBD 3, PSA 69.54, QED 0.13
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)nc(N=S(C)(C)=O)n1
InChIKey: CKJNBDPIEOHIPS-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human full-length FLAG-TEV-tagged ATR/His6-tagged ATRIP expressed in HEK293 cells using FAM-labeled RAD17 peptide and ATP as substrate preincubated with enzyme for 30 mins followed by incubation with peptide for 6 hrs by caliper-based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.48, ALogP 2.6, HBA 7, HBD 1, PSA 96.36, QED 0.74
Compound (SMILES): CCCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(C)cc(OC)cc2o1
InChIKey: XTJNYXTXJGVGGB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.46, ALogP 3.66, HBA 6, HBD 1, PSA 94.84, QED 0.65
Compound (SMILES): Clc1cnc2nc1N1CCC(CC1)NCCCOc1ccc3ncn-2c3c1
InChIKey: JQLZIFMINBLSJJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 2.81, HBA 7, HBD 1, PSA 68.1, QED 0.64
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(F)cc3F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: JPWANDSAZQKPGW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.91, ALogP 5.15, HBA 7, HBD 0, PSA 74.83, QED 0.32
Compound (SMILES): COc1ccc([C@H]2O[C@@H](c3c(OC)cc([C@H]4OC[C@H]5[C@@H]4CO[C@@H]5c4cc(OC)c(O)c(OC)c4)cc3OC)C[C@@H]2CO)cc1O
InChIKey: NMRLQSNCUUIOIU-ZRNIHNPDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 (unknown origin)
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 624.68, ALogP 5.03, HBA 11, HBD 3, PSA 134.53, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1C1CCCCC1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-].[Na+]
InChIKey: FAEINEHCDBFEJQ-SADQLZTDSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate pre-incubated for 15 mins followed by substrate addition and incubated for 30 mins by FRET analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 531.67, ALogP 1.56, HBA 7, HBD 5, PSA 171.13, QED 0.24
Compound (SMILES): C[C@H](C(=O)Nc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KOHDADDKHFBXSR-ADFXWUIBSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 500.64, ALogP 5.6, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)cc1
InChIKey: XBOPBCPMSPBRNI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.54, ALogP 4.66, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): CC#CCn1cc(N(CCC)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: BDLLCSYPMZVEEB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 439.55, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Nc1c[nH]c2ccc(F)cc12
InChIKey: UCEVDYUFWKXQDM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.29, ALogP 3.68, HBA 3, HBD 3, PSA 75.38, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CC12CN(C(C)=O)C2)c1ncc(-c2ccccc2)[nH]1
InChIKey: AMUTYHWXZOFOFX-KEKNWZKVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.58, ALogP 4.03, HBA 4, HBD 2, PSA 95.16, QED 0.51
Compound (SMILES): CC(C)n1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: MMPSDZURSJKDME-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 387.51, ALogP 3.37, HBA 4, HBD 2, PSA 102.37, QED 0.84
Compound (SMILES): CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: YLTAJTQIUSCQDL-FWAIKWLASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 660.8, ALogP 5.01, HBA 9, HBD 2, PSA 113.55, QED 0.23
Compound (SMILES): Cc1ccccc1-c1csc(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)n1
InChIKey: YLUVGWCQSYEMOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc(Cl)c4cccnc34)n2)cc1
InChIKey: ARBNEINHDMOMEF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.84, ALogP 5.59, HBA 6, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccc(Br)cc3)no2)cc1O
InChIKey: VAEAYFWCNWAJSN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.2, ALogP 2.69, HBA 6, HBD 3, PSA 125.55, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc1OC
InChIKey: AKKKCTSUTCPKQJ-DHZHZOJOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 427.46, ALogP 4.55, HBA 7, HBD 1, PSA 86.47, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: WXIDTACBESRRTG-SJVXXREESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 4441.28
Compound (SMILES): O=c1[nH]c2ccc(-c3cncc(NCc4ccccc4)n3)cc2[nH]1
InChIKey: PVJXEGGIGWZJMR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 317.35, ALogP 2.93, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)c(Br)c2)[C@H]1NC(C)=O
InChIKey: CQALNNMVSVGFED-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 603.32
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2cc(C#CC3(O)COC3)ccc21
InChIKey: LHFVEAMCKXHJFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 470.53, ALogP 2.21, HBA 6, HBD 2, PSA 96.69, QED 0.45
Compound (SMILES): CN(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: FFDWJCDZPNTCLH-SFTDATJTSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 593.75, ALogP 1.46, HBA 7, HBD 7, PSA 198.97, QED 0.05
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: QXZXNXHVTDSNEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 571.66, ALogP 4.05, HBA 9, HBD 1, PSA 103.79, QED 0.49
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCS(=O)(=O)CC3)c(F)c2)ncc1-c1cnc(F)nc1
InChIKey: CDTIQFUCGSFWNH-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 reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 589.63, ALogP 5.14, HBA 10, HBD 1, PSA 133.99, QED 0.23
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccsc2)cs1)NO
InChIKey: FCQATAMWPKTAHB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 355.44, ALogP 2.6, HBA 7, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): Cc1ncnc2ccccc12
InChIKey: JWEOEZZCZCCPJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 144.18, ALogP 1.94, HBA 2, HBD 0, PSA 25.78, QED 0.56
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCCCC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: BTVXCSGUPUHFFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 568.72, ALogP 4.02, HBA 9, HBD 3, PSA 152.79, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cccc(-c4ccccc4)c3)o2)c(C(=O)O)c1
InChIKey: KSTCWMDVRFALQH-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): COc1nccc(N[C@H]2CC[C@@H](O)CC2)c1-c1nc2ccccc2[nH]1
InChIKey: UKVFYYGPGWRVKV-BETUJISGSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.41, ALogP 3.35, HBA 5, HBD 3, PSA 83.06, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c2c(c3ccccc31)C[C@@H]1C[C@@H]2[C@H](OC)CN1C(=O)c1cccnc1SC
InChIKey: JDDJDTPJFXNAGA-BSLALVQMSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 479.6, ALogP 3.89, HBA 7, HBD 0, PSA 73.66, QED 0.39
Compound (SMILES): CCc1cc(Br)ccc1CN1CCN(C(=O)c2cncc3sccc23)CC[C@@H]1C(=O)N1CCCC1
InChIKey: VEEXOLZXCRVRNB-XMMPIXPASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) by FRET assay
Measurement: IC50 > 125 nM (pChEMBL 6.9029998779296875)
Descriptors: MW 555.54, ALogP 4.96, HBA 5, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4cccc(N5CCN(C)CC5)c4)nc3c2)cc(OC)c1OC
InChIKey: LWTAYOFWOZROJE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 485.59, ALogP 4.82, HBA 8, HBD 1, PSA 71.98, QED 0.4
Compound (SMILES): C=CC(=O)NCc1c[nH]c2ccccc12
InChIKey: ZDPHIJMJBDGQSW-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 200.24, ALogP 1.97, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): O=C(Nc1c[nH]c2ccccc12)N1CCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2C1
InChIKey: FXXYUELMOZNHKO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 478.18, ALogP 6.31, HBA 1, HBD 3, PSA 63.92, QED 0.28
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)Nc4ccccc4)c3Cl)cn2)CC1
InChIKey: GEKZMLZUQVTDRA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.01, ALogP 5.24, HBA 6, HBD 3, PSA 96.17, QED 0.47
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: YFJDCURHPCOISW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.43, ALogP 5.13, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6cccs6)CC5)C4)ccc23)c1
InChIKey: WMLIORLQLHIJOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) using chicken nucleosomes as substrate and [3]SAM as cofactor preincubated for 1 hr followed by substrate/co-factor addition measured after 1 hr by Microscint-O scintillant analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 704.36, ALogP 6.55, HBA 7, HBD 3, PSA 101.62, QED 0.16
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: HHFWAZALQVRHLY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 396.42, ALogP 3.39, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): CCC(c1cn(-c2cnn(C)c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: ZTGZARWLZMEYLK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 526.39, ALogP 3.73, HBA 11, HBD 0, PSA 110.47, QED 0.32
Compound (SMILES): CC(=O)Cc1cccc(Cc2ccccc2)c1OC1CCN(C)CC1
InChIKey: ZWRFHZLVFSZYJX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.46, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCC1CC1
InChIKey: QPQIKMJQSZNGIX-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 303.38, ALogP 3.91, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): Cc1ccc(OCCN2CCOCC2)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: BGJRZXKEYOBRLG-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 532.73, ALogP 6.65, HBA 6, HBD 1, PSA 50.8, QED 0.26
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(Nc3ccc4c(c3)oc3ccccc34)c21
InChIKey: UMBYTHKSNRWNDB-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 450.54, ALogP 7.35, HBA 5, HBD 1, PSA 46.87, QED 0.3
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccccc2OC(F)(F)F)CC1
InChIKey: LQUGAZRMDISOIX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 359.35, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CCOc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: SXJNQXQKBHOWTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 513.6, ALogP 3.72, HBA 9, HBD 2, PSA 120.42, QED 0.4
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1NS(C)(=O)=O
InChIKey: LAYCECZNBYBQOO-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.92, ALogP 2.92, HBA 9, HBD 2, PSA 140.99, QED 0.53
Compound (SMILES): CNCCNc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1
InChIKey: TUPVKOCIVHKAQI-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 1.55, HBA 4, HBD 4, PSA 85.6, QED 0.54
Compound (SMILES): CCOc1ccccc1NC(=O)SOS(N)(=O)=O
InChIKey: MGMXPWMHALFXJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human CA VB-catalysed CO2 hydration activity assessed as inhibition constant pre-incubated for 15 mins by stopped-flow instrument method
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.34, ALogP 1.49, HBA 6, HBD 2, PSA 107.72, QED 0.8
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)C3(C(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)CCC3)CC2)c2c1CCO2
InChIKey: VMAAVUXEDVIEQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1104.14
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C4CCC3COC4)nc2OCC(F)(F)F)c1
InChIKey: GUCRBMWGHCFQLC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.47, ALogP 3.64, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)C1CC1c1cccnc1
InChIKey: UGRJRUQZYKAWKV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 510.06, ALogP 5.61, HBA 4, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3/N=N/c3cccc(Cl)c3)cc1)CC2
InChIKey: KJHJSJJTUPPATQ-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 83.98 nM (pChEMBL 7.079999923706055)
Descriptors: MW 555.08, ALogP 7.63, HBA 6, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)sc3c2)c1
InChIKey: KFBSKMLBTFDJLC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.55, ALogP 4.63, HBA 6, HBD 0, PSA 62.22, QED 0.47
Compound (SMILES): COc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1
InChIKey: XJOCFGOVADQEOY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 327.29, ALogP 0.27, HBA 6, HBD 2, PSA 108.83, QED 0.82
Compound (SMILES): Cc1cc(Br)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: LZHFVJMYXRBVHS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 470.34, ALogP 5.29, HBA 4, HBD 1, PSA 76.38, QED 0.44
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-MVNQZMKCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc(F)cc3)n2)cc1
InChIKey: LXAAFPAZCOLELN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.34, ALogP 4.53, HBA 5, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(F)cc6Br)cc5)[nH]c4c3)cc2)CC1
InChIKey: VPKURZCHZGPIGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 26.46 nM (pChEMBL 7.579999923706055)
Descriptors: MW 584.49, ALogP 6.8, HBA 4, HBD 2, PSA 64.26, QED 0.24
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCCCCCCCCC(=O)NCCCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: LOVQVJDARMYROO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 959.16, ALogP 7.12, HBA 13, HBD 2, PSA 187.39, QED 0.04
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CN=C=S)c1
InChIKey: UNMSKCWXMVAJFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of wistar rat brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by DTNB reagent based spectrophotometric Ellman's method
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 250.32, ALogP 2.74, HBA 4, HBD 0, PSA 41.9, QED 0.61
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)cc3)c3c(N)ncnc32)C1
InChIKey: NPZRSECAABLJCZ-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 16.36 nM (pChEMBL 7.789999961853027)
Descriptors: MW 469.55, ALogP 3.71, HBA 8, HBD 1, PSA 112.05, QED 0.43
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)C(Cl)Cl)c2)n1
InChIKey: NKELPOMHWRPKBL-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 596.52, ALogP 4.35, HBA 7, HBD 3, PSA 122.94, QED 0.19
Compound (SMILES): COCCn1cc(-c2cc(-c3cnn(CCOC)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: ASYMEYIQGMBJJB-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 574.73, ALogP 4.45, HBA 9, HBD 1, PSA 95.67, QED 0.22
Compound (SMILES): Cn1cnc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c(C(N)=O)n3)cncc21
InChIKey: WPTZSFKIESNKBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 430.47, ALogP 2.1, HBA 9, HBD 2, PSA 124.08, QED 0.49
Compound (SMILES): O=C(O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: NFDUVSSDGPDOLR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 273.24, ALogP 3.53, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4C(=O)NCC4(C)C)cc3)c2=O)cccc1C(F)(F)F
InChIKey: SMAOJBHOYFODMX-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.48, ALogP 3.38, HBA 6, HBD 2, PSA 113.64, QED 0.54
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c(Cl)c1
InChIKey: WJCWTWXVXKCZBJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 535.86, ALogP 7.17, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): CC(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(C)c5)ccc43)cc2)on1
InChIKey: RNJRVURZHQSJRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.51, ALogP 4.72, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): O=C(Nc1nccc2ccccc12)c1cccc(-c2ccc(CN3CCOCC3)cc2)n1
InChIKey: CESZKFKYVVOPCH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 243.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 424.5, ALogP 4.38, HBA 5, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cncc2c1ccn2C
InChIKey: NCIJXVHRUJRVOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 499.58, ALogP 3.33, HBA 9, HBD 2, PSA 120.42, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)c1ccc(C(=O)c2[nH]c(Cl)c(Cl)c2-n2c(C(=O)c3ccc(P(=O)(OCC)OCC)cc3O)cc(Cl)c2Cl)c(O)c1
InChIKey: VSAZSOAJLGQSIV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged human MCL-1 (1 to 23 residues) extracted from Escherichia coli BL21 (DE3) by TR-FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 782.33, ALogP 8.08, HBA 11, HBD 3, PSA 166.38, QED 0.08
Compound (SMILES): COc1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIKey: NTDFQZABOARJDM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 429.4, ALogP 4.35, HBA 6, HBD 3, PSA 88.17, QED 0.54
Compound (SMILES): O=c1ccc2ccc(COc3ccccc3F)cc2o1
InChIKey: JZLUMQGZPNTNSS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)N1CCCCC1
InChIKey: IAAJDHRNLUKGES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 261.36, ALogP 4.1, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2C[C@H]3C[C@@H]2CO3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: BJVSBUSOKRSWTE-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 453.51, ALogP 2.96, HBA 9, HBD 1, PSA 102.05, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: YGOSZMOROKRNNY-HCXBSNCESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1643.89
Compound (SMILES): O=C(Nc1c(-c2ccc3ccccc3c2)nc2occn12)C1Cc2ccccc2C1
InChIKey: CKWBMSXYEFLNEA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.45, ALogP 5.1, HBA 4, HBD 1, PSA 59.54, QED 0.46
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C=O)c2[nH]ncc2c1
InChIKey: IQEZOCNWYWAXSA-LJAQVGFWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Nano Luc-fused wild type AKT1 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 590.65, ALogP 5.84, HBA 8, HBD 3, PSA 144.47, QED 0.21
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2c(NC(C)=O)cccc12)c1ccccc1
InChIKey: LFKLHAYTCHZBHF-QHCPKHFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 455.53, ALogP 6.19, HBA 3, HBD 2, PSA 71.09, QED 0.36
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: SCQHXMIMWDQIRJ-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.09, ALogP 5.96, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCNCC1
InChIKey: OBVVESZTBNWRCW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.94, ALogP 3.49, HBA 5, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccnc(Cl)c1
InChIKey: OJRPYRBWMPOLNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 504, ALogP 7.23, HBA 7, HBD 2, PSA 99.41, QED 0.24
Compound (SMILES): c1ccc(-c2cccc(-c3ccccc3NCCCn3ccnc3)c2)cc1
InChIKey: HHSLTSOZQHVHLE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.47, ALogP 5.72, HBA 3, HBD 1, PSA 29.85, QED 0.43
Compound (SMILES): Cc1nc(-c2c[nH]c3ncc(-c4cccc(C(=O)NC5CC5)c4)cc23)cs1
InChIKey: PSPYEWVMUGUEMC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 185.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 374.47, ALogP 4.55, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): O=C(O)c1cc2ccc(=O)oc2cc1O
InChIKey: SSYRTNYKCKNPJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 27190 nM (pChEMBL 4.570000171661377)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc(C=O)cc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: FLVADOKOCQIQFN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 20.41 nM (pChEMBL 7.690000057220459)
Descriptors: MW 408.39, ALogP 2.23, HBA 8, HBD 0, PSA 88.12, QED 0.47
Compound (SMILES): CC(F)(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GLDUDEBNWQVOMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.48, ALogP 3.32, HBA 6, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(=O)(=O)NCCCO)cc3)CC2)ncc1CO
InChIKey: GMNPWEPIEQTNLL-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
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 656.81, ALogP 4.65, HBA 10, HBD 4, PSA 160.7, QED 0.15
Compound (SMILES): Cc1nc(-c2c[nH]c3ncc(-c4ccoc4)cc23)cs1
InChIKey: HFZGTXNWUMEXHA-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 102.65 nM (pChEMBL 6.989999771118164)
Descriptors: MW 281.34, ALogP 4.25, HBA 4, HBD 1, PSA 54.71, QED 0.6
Compound (SMILES): COc1ccccc1-c1c(C(=O)O)[nH]c2c1CCc1ccccc1-2
InChIKey: RESZLDPMMGAZOM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 319.36, ALogP 4.15, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c-2c(Cl)ccc13
InChIKey: GVQOWOOKPILRDL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 863.48, ALogP 7.97, HBA 13, HBD 1, PSA 118.03, QED 0.14