lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1cc[n+](C)n1C
InChIKey: RGGYXESXCZRPIW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 123.18, ALogP 0.49, HBA 1, HBD 0, PSA 8.81, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccc([N+](=O)[O-])cc4)cc(c23)C1=O
InChIKey: CAPQBLWWHASMRF-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 634.55, ALogP 3.74, HBA 12, HBD 2, PSA 192.34, QED 0.19
Compound (SMILES): Cn1cc(-c2nc3ccc(C(=O)N4CCCC(N)C4)cc3n2C)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: QEGFGXZHXPFGIL-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) in presence of 2 mM Ca
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 387.49, ALogP 3.3, HBA 5, HBD 1, PSA 69.08, QED 0.57
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4)o3)[C@H]2SC1
InChIKey: STNKOLQIWNZXOF-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.35, ALogP 3.16, HBA 6, HBD 2, PSA 109.08, QED 0.56
Compound (SMILES): CC(C)n1cc(-c2cc(C(=O)Nc3cccc(-c4nncn4C4CC4)n3)c(=O)n(Cc3ccccc3F)c2)cn1
InChIKey: GVUYLEIQIWPBKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 9.13 nM (pChEMBL 8.039999961853027)
Descriptors: MW 538.59, ALogP 4.72, HBA 9, HBD 1, PSA 112.52, QED 0.31
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2c(C(F)F)nc3ccccc32)nc2c(S(C)(=O)=O)csc12
InChIKey: YFWWOHNKZPIKIN-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.53, ALogP 3.6, HBA 9, HBD 0, PSA 90.21, QED 0.44
Compound (SMILES): COc1ccc(-c2cc3cc(CN[C@@H](C)C(N)=O)ccc3o2)cc1
InChIKey: JDLJHCKUOKQUCU-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 324.38, ALogP 3.07, HBA 4, HBD 2, PSA 77.49, QED 0.73
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCC[N+](C)(C)Cc5ccccc5)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: RZLIETFCBZYJNU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 553.75, ALogP 6.97, HBA 4, HBD 1, PSA 49.77, QED 0.23
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N[C@H]4CC[C@H](C(=O)OC)CC4)nn23)cc1OC
InChIKey: IIWLTXHXTSXIFQ-KOMQPUFPSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.48, ALogP 2.88, HBA 8, HBD 1, PSA 104.05, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IAYMPOSEAHPEJR-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.87, ALogP 6, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)cc1Cl
InChIKey: WVHFHVWRXLSXJR-MRXNPFEDSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450, ALogP 3.91, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc5ccccc5s3)C4(C)C)cc12
InChIKey: VIEQMGQZHRCZBL-FGKAFURKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 MPro in presence of TCEP by FRET-based substrate cleavage assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 599.71, ALogP 3.78, HBA 7, HBD 3, PSA 133.49, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: NUVHSDGYBZKBCJ-PDBBZMQFSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 2045.45
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC2([C@H]3CCOC3)CC2)s1
InChIKey: RDQSYUXONQZDEF-AWEZNQCLSA-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 485.54, ALogP 3.96, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5cccc([N+](=O)[O-])c5)cc4)c3c2)cc1
InChIKey: AAGCUYGSKBHTSH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 520.59, ALogP 5.95, HBA 6, HBD 2, PSA 105.33, QED 0.19
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1C(F)(F)F
InChIKey: RJZGDZFNBNZFED-UHFFFAOYSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 494.48, ALogP 5.53, HBA 7, HBD 3, PSA 101.06, QED 0.34
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)C(C)C)c(O)ccc12
InChIKey: MEKACIKATKDBTL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 31050 nM (pChEMBL 4.510000228881836)
Descriptors: MW 261.28, ALogP 2.4, HBA 4, HBD 2, PSA 79.54, QED 0.64
Compound (SMILES): Oc1ccccc1C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cnccn2)CC1
InChIKey: GTBSPXQIAAPHOF-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.32, ALogP 4.4, HBA 5, HBD 1, PSA 52.49, QED 0.68
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(Cl)cc2[nH]ncc12
InChIKey: BTDCEAJIYUHMAI-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 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 450.97, ALogP 4.46, HBA 5, HBD 3, PSA 87.11, QED 0.39
Compound (SMILES): c1cncc(-c2noc(-c3cc[nH]c3)n2)c1
InChIKey: LGJCGZLFIZKESJ-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 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 212.21, ALogP 2.13, HBA 4, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cccc(F)c1
InChIKey: HKMCSSRPTZLJPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 136.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 416.41, ALogP 3.85, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): C=C(NCC)NC(=O)Nc1c(CC)cccc1CC
InChIKey: KLYYRAILLKNZNS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of his-tagged Mycobacterium tuberculosis PptT expressed in Escherichia coli BL21 cells by BpsA-coupled assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 261.37, ALogP 3.01, HBA 2, HBD 3, PSA 53.16, QED 0.74
Compound (SMILES): N#Cc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)nc1C(F)(F)F
InChIKey: DJYMLBZUZGFZHW-GXFFZTMASA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.33, ALogP 3.8, HBA 4, HBD 1, PSA 81.91, QED 0.59
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCS2(=O)=O
InChIKey: KWESZRXVCGDRQN-UHFFFAOYSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 509.61, ALogP 3.49, HBA 9, HBD 2, PSA 131.01, QED 0.41
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: YYXGVBSEOCIEBK-WZFJQBBKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 506.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 576.65, ALogP 2.75, HBA 11, HBD 4, PSA 140.35, QED 0.21
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(-c3ccccc3)cc2)=C1C
InChIKey: LYRPPOBXTANHOY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490, ALogP 5.99, HBA 4, HBD 0, PSA 55.84, QED 0.36
Compound (SMILES): Clc1cccc(COc2ccccc2CNCc2ccccc2)c1
InChIKey: XRHGNCLTAVNEEC-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 337.85, ALogP 5.21, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN)(c2ccccc2)O3)c1F
InChIKey: STUFJDNPXWLGBO-RXBISOJRSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of Avi-His-tagged human TEAD4 (217 to 434 residues)/N-biotinylated-N-terminal Cy5-labelled human YAP (60 to 100 residues) incubated for 1 hr by TR FRET assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 502.95, ALogP 4.76, HBA 5, HBD 2, PSA 96.8, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2cncc(N3CCCC3)n2)cc1F
InChIKey: OBVMNJPZLAIBAW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 268.3, ALogP 2.75, HBA 4, HBD 0, PSA 52.81, QED 0.84
Compound (SMILES): Cc1noc(C)c1-c1cc2c(cc1NC(=O)c1coc(-c3ccnc(N)c3)n1)CC(C)(C)O2
InChIKey: XMIHIZRAUCNJTC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 4.56, HBA 8, HBD 2, PSA 129.3, QED 0.47
Compound (SMILES): CCNC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2n1
InChIKey: DNPLKMABYFKJDH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.51, ALogP 3.19, HBA 6, HBD 1, PSA 83.48, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: GAWPCXZWIWNZSW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.72, ALogP 5.66, HBA 7, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIKey: DVXMTCACXPWHKV-KLCSSHHSSA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of Plasmodium falciparum Threonyl tRNA synthetase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 284.34, ALogP -0.19, HBA 5, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): CC(C)(C#N)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: MDYMCXLOBBOLDO-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 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 429.48, ALogP 1.91, HBA 8, HBD 2, PSA 116.59, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1
InChIKey: QIIJRYSAAUQNMF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.39, ALogP 3.13, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): Cc1c(COc2cc(OCc3cocn3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: IDFCCEFZZMVGSH-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 605.09, ALogP 6.67, HBA 8, HBD 1, PSA 103.49, QED 0.21
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)c2sc(C3CC3)nc12
InChIKey: LNZLTQAQQFXSRK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.48, ALogP 2.54, HBA 9, HBD 1, PSA 107.07, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3cccc(OCc4ccc(CN5CCOCC5)cc4)c3C2)C(=O)N1
InChIKey: QANUJVJMFPONSK-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 435.52, ALogP 2.22, HBA 6, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): O=C(NCc1cn2ccccc2n1)c1cc(=O)c2ccccc2o1
InChIKey: FAIBTLZCHZSWEL-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 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.32, ALogP 2.37, HBA 5, HBD 1, PSA 76.61, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2cccnc2)cc1NCc1ccc(F)cc1
InChIKey: DJMCZQRNRQDYRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.41, ALogP 4.38, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): Oc1cccc2c1sc1nncn12
InChIKey: MLVYQRDLMDKKRZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1F)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: OOHPOWAXYYVQNB-JQFCIGGWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 542.49, ALogP 1.26, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): O=C(CNc1cc(N2CCCCCC2)nc(-c2cccnc2)n1)NO
InChIKey: VWHIBNLVPKLHKT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 1.84, HBA 7, HBD 3, PSA 103.27, QED 0.56
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(C5CCN(C)CC5)cc4)n3)s2)CC1
InChIKey: FBAWZFPMCVBRAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 620.82, ALogP 6.49, HBA 8, HBD 1, PSA 91.32, QED 0.24
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1c(F)cccc12
InChIKey: KJHAAXLEIOHSNH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 286.24, ALogP 2.03, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CCC1C2CC[C@]2(C)C(n3cnc(C#N)c3)=CCC12
InChIKey: KQIZTPARBCYBLV-IJVBLNSKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.61, ALogP 4.76, HBA 6, HBD 1, PSA 96.49, QED 0.66
Compound (SMILES): CC(C)c1noc(C2(O)CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(N)=O)CC2)n1
InChIKey: SWFLVUJLIFDRGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 583.48, ALogP 4.5, HBA 8, HBD 2, PSA 140.37, QED 0.33
Compound (SMILES): Cc1cc(F)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: MEXWCALYNZPFQM-PWSUYJOCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of His-tagged recombinant human c-Abl/ABL measured after 30 mins by ADP-GloTM assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 345.37, ALogP 4.1, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC(C)=CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: SUFHZCQTMDLDRK-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 = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 464.5, ALogP 2.13, HBA 5, HBD 1, PSA 95.48, QED 0.59
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4ccncc4C)cc23)cc1
InChIKey: NQHJSWAMHATNGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.5, ALogP 5.53, HBA 6, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](NC(=O)c1ccccc1CN1CCO[C@@H](C)C1)N=C2c1ccccc1
InChIKey: QFJHOAKKWQEQJJ-KCWXNJEJSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 569.66, ALogP 2.83, HBA 7, HBD 3, PSA 121.36, QED 0.34
Compound (SMILES): C=CC(=O)c1ccc2c(c1)OCCO2
InChIKey: JIEDMURLNTZWMZ-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 190.2, ALogP 1.83, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): CCC1(Cn2ccc3c(-c4ccc(C#N)cc4)c(-c4ccc5c(cnn5C)c4)ncc32)CCNCC1
InChIKey: AMFISDWJCCPQTB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.61, ALogP 5.91, HBA 6, HBD 1, PSA 71.46, QED 0.34
Compound (SMILES): COc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1C(=O)NO
InChIKey: PLOBZSDGNUAZCQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 2.76, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(N(C)C)c3)cc(C(=O)N3CCC(F)CC3)c2cc1OC1CCCCC1
InChIKey: VSNPLORFLDEXJF-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 521.63, ALogP 5.35, HBA 6, HBD 0, PSA 64.01, QED 0.44
Compound (SMILES): CCCN1CCN(c2cccc3c2CCCC3N(C)C(=O)OCc2ccccc2)CC1
InChIKey: YZQOEMNLUIMOMX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(N)=O)CC2)n1
InChIKey: PNLCGYSJWILHEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 579.66, ALogP 1.62, HBA 12, HBD 1, PSA 127.76, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=O)c1cc(Cl)ccc1O
InChIKey: KXAGMWATGGYSTC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) incubated for 15 mins
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.72, ALogP 2.13, HBA 4, HBD 3, PSA 90.79, QED 0.74
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1cc(Br)c2cccnc21
InChIKey: OJVJUFGRWCOUNI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 386.03, ALogP 4.5, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): C[C@H]1CNC(=O)c2ncn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: ZPDUZRKQTNYYQZ-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human recombinant wild type TRKA
Measurement: IC50 = 0.533 nM (pChEMBL 9.270000457763672)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C(CCCc1ccccc1)c1c(OCCCN2CCNCC2)ccc2ccccc12
InChIKey: STNMKKHHROUSDI-UHFFFAOYSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Binding affinity to his-tagged recombinant human MRE11 assessed as dissociation constant by MST assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 416.57, ALogP 4.72, HBA 4, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): COC(=O)c1cc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2[nH]1
InChIKey: NFMZHWMNCKZBAI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Binding affinity to XO (unknown origin) assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.28, ALogP 3.66, HBA 5, HBD 1, PSA 94.46, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2cc(F)ccc2F)n(C)c1=O
InChIKey: FYAAKJJWQUYOLT-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 365.34, ALogP 0.16, HBA 8, HBD 2, PSA 94.08, QED 0.67
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2)N1CC1(F)COC1
InChIKey: AFLLEYDANXDWBB-NIYFSFCBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.58, ALogP 4.57, HBA 4, HBD 2, PSA 49.52, QED 0.43
Compound (SMILES): CC(CN)c1cccc(OCC2CCCCC2)c1
InChIKey: IETDOXKQOAQEOO-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine microsomes assessed as reduction on 11-cis-retinol production incubated for 1 hr by HPLC analysis
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 247.38, ALogP 3.71, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccccc2F)c1C1CC1
InChIKey: OLMSXAFTTXRQBC-UHFFFAOYSA-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 deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.46, ALogP 3.88, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): Cc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: GLNYLXVXKIBWGK-IBGZPJMESA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): CC(C)N1C(=O)/C(=C/c2c[nH]c3ccccc23)NC1=S
InChIKey: SDCUKTSXVKQGDA-QPEQYQDCSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 2.63, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccncc23)cn1
InChIKey: MDPNFBHCTTVLHJ-SJORKVTESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 386.46, ALogP 3.55, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: GZKWEEACKZDOBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 8996 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.71, ALogP 3.4, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC(=O)CC(=O)C1CC(C)CCC1=O
InChIKey: YCSCKYBJBHZBLP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) using TMB as substrate incubated for 90 mins
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 196.25, ALogP 1.54, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): COc1cc2c(C(=O)N(C)C)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: XGCVVWURYONHHQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.78, HBA 6, HBD 0, PSA 64.01, QED 0.66
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2Br)o1
InChIKey: YWJZGNZENFGINZ-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 621.5, ALogP 4.84, HBA 10, HBD 3, PSA 155.12, QED 0.18
Compound (SMILES): O=C(NCc1cn(-c2cc(Cl)ccn2)nn1)c1cnc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1
InChIKey: RYUQXRRYVHCZAA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 656.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 516.01, ALogP 3.27, HBA 9, HBD 2, PSA 131.76, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccc(C(F)(F)F)cc5)C3O4)cc2)cn1
InChIKey: OVBAMWXAMZFSNR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 568.57, ALogP 5.67, HBA 7, HBD 1, PSA 90.65, QED 0.3
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2cccnc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: GIQFGXCIEYSDHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.49, ALogP 3.11, HBA 8, HBD 4, PSA 137.58, QED 0.36
Compound (SMILES): Cc1cc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)ccn1
InChIKey: XBYUQRGWJVEOHT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.49, ALogP 4.66, HBA 7, HBD 2, PSA 116.16, QED 0.47
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCCOCC(=O)Nc3cc(F)cc(-c4cc(=O)c5cc(OC)c6c(OC)ccc(OC)c6c5o4)c3)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIKey: RSZAXPJWGNHJJK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Binding affinity to CYP1B1 in human HCT-15 cells assessed as apparent dissociation constant incubated for 1 hr by flow cytometry analysis
Measurement: Kd = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1483.65
Compound (SMILES): COc1cccc(-c2ccc(-c3nnn[nH]3)cc2)c1
InChIKey: MOHQCTXFEJKQNF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 252.28, ALogP 2.54, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): Cn1cc(-c2cn3ncnc3c(-c3ccn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1
InChIKey: NNSLCBDQDWRXOB-LDTOLXSISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using ULight - JAK (Tyr1023) substrate incubated for 60 mins in presence of ATP by envision plate reader based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): O=C(NCc1cn2cc(CNC[C@H](O)C(F)(F)F)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: IHNJZXZXACADIE-INIZCTEOSA-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 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.42, ALogP 1.28, HBA 8, HBD 3, PSA 113.03, QED 0.38
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: JHVKBJJTUMIPIT-QQKFYDJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 473.64, ALogP 6.54, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CN4CCOCC4)c3)o2)cccc1-c1ccccc1
InChIKey: SWKVXNRAECFTAH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487.63, ALogP 5.75, HBA 7, HBD 0, PSA 60.62, QED 0.28
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCN(c2cc3cc(C(=O)O)ccc3n2C)CC1
InChIKey: YNQWIOGVIJQVHC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 527.45, ALogP 6.28, HBA 6, HBD 1, PSA 74.74, QED 0.32
Compound (SMILES): C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(CC)CC)c12
InChIKey: KCXFPHRTJGNRAJ-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 600.75, ALogP 5.25, HBA 10, HBD 2, PSA 127.04, QED 0.19
Compound (SMILES): Nc1ccc2c(OCCOCCOc3ccc(F)c4nc(N)ccc34)cccc2n1
InChIKey: AQEYGJVQPHADPK-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.43, ALogP 3.56, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4
InChIKey: SAMIQUGZNUHTTA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 341.37, ALogP 4.21, HBA 2, HBD 3, PSA 69.91, QED 0.43
Compound (SMILES): O=C(Nc1cc(Cl)c(C(F)(F)F)cn1)N1C2CCC1c1cncnc1C2
InChIKey: XANOICIYNFMTES-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.76, ALogP 3.84, HBA 4, HBD 1, PSA 71.01, QED 0.81
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-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 = 2434 nM (pChEMBL 5.610000133514404)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IBNWNWKMISLVQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): N#Cc1ccc2cc1CCCCOc1ccccc1[C@@H](CO)Nc1nc(ncc1-c1cnn(CCO)c1)N2
InChIKey: OEOIPLGKLNBGHY-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.59, ALogP 3.81, HBA 10, HBD 4, PSA 141.14, QED 0.32
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCNC6COC6)ccn45)ncn3)cc2)cn1
InChIKey: BEARNQJJTINWKZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 510.6, ALogP 3.56, HBA 10, HBD 2, PSA 103.42, QED 0.26
Compound (SMILES): O=C([C@@H]1CCN(Cc2ccccc2)C1)N(Cc1ccccc1)c1ccc([As](O)O)cc1
InChIKey: WKFQTYWIAJHAPD-JOCHJYFZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 478.42
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(-c3ccccc3)cc2)s1
InChIKey: OTCXGDMGTPWHJJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.48, ALogP 4.84, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CCCCc1cc2c(=O)c(-c3ccccc3OC)c(C)oc2cc1OC(C)=O
InChIKey: VCCJHVPNSZTUCB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.44, ALogP 5.04, HBA 5, HBD 0, PSA 65.74, QED 0.44
Compound (SMILES): Cc1cccn2cc(CNC(=O)c3cc(=O)n4ccccc4n3)nc12
InChIKey: JALMWYQFFFSBQN-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 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 333.35, ALogP 1.58, HBA 6, HBD 1, PSA 80.77, QED 0.62
Compound (SMILES): COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIKey: YUNMPASCLGGSKE-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 373.41, ALogP 0.55, HBA 9, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccccc3OC)c(C)oc2cc1OC(C)=O
InChIKey: JPJRFAMIGXLGHR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.41, ALogP 4.65, HBA 5, HBD 0, PSA 65.74, QED 0.49