lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCC(C)CC2)c1
InChIKey: GRJAXXOSJJTYAD-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 19660 nM (pChEMBL 4.710000038146973)
Descriptors: MW 450.63, ALogP 4.26, HBA 6, HBD 1, PSA 67.87, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)CCl)c(O)ccc12
InChIKey: VEZMHMJDTUSVLM-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 = 85890 nM (pChEMBL 4.070000171661377)
Descriptors: MW 267.67, ALogP 1.98, HBA 4, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): Oc1cc(Cl)c(O)c(COCc2cc(O)cc(Cl)c2O)c1
InChIKey: ZIBBPWPOJZWZHD-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.15, ALogP 3.53, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)o1
InChIKey: KNQUAPDLFVCQQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 32.97 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.4, ALogP 2.54, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): Cn1ncc2c(NCC3CCN(S(=O)(=O)c4ccccc4)CC3)nc(NCCN)nc21
InChIKey: DANRWQLEVILUMG-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 9517 nM (pChEMBL 5.019999980926514)
Descriptors: MW 444.57, ALogP 1.25, HBA 9, HBD 3, PSA 131.06, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)n[nH]1
InChIKey: OZPZHESLXIDAPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 806.83, ALogP 3.97, HBA 13, HBD 4, PSA 203.44, QED 0.15
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NC[C@@H](F)C(C)(C)O)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: YCTCXKIKJOJTOM-FGZHOGPDSA-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 baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 536.61, ALogP 3.18, HBA 8, HBD 6, PSA 148.5, QED 0.23
Compound (SMILES): COc1cccc(CNC(C)CCc2ccccc2)c1OCc1ccccc1
InChIKey: DBXYHCNRRFTCMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 5.39, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)OCCC3=O)ncc1C(F)(F)F
InChIKey: XJIYFCAXVVTTLB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.36, ALogP 2.96, HBA 7, HBD 3, PSA 102.16, QED 0.66
Compound (SMILES): Cl.OC[C@H]1N[C@H]([C@H](O)CCCCCCc2ccc(F)c(F)c2)[C@@H](O)[C@@H]1O
InChIKey: OEIIJENWPAHJRA-GHNBURODSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 359.41, ALogP 0.87, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(C)(=O)=O)n4)CCNCC3)nc2)n1
InChIKey: SWBLELOZPBMRDH-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.57, ALogP 1.36, HBA 10, HBD 3, PSA 160.98, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=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](CC(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: BBNXJBPRZUDEKU-HXZVWRCQSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1945.33
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LSNLEQVVAXRTBM-HMMYKYKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 8635 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1CC1.[Na+]
InChIKey: FXJZPMDAWBJSAR-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.37, ALogP 4.95, HBA 5, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2cccs2)n1
InChIKey: DKTMGWDTHKTTCU-CYBMUJFWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.54, ALogP 3.93, HBA 6, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H]3C[C@@H](O)CN3CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ACUOSRXKTFDQLE-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 619.25, ALogP 4.93, HBA 6, HBD 1, PSA 59.49, QED 0.33
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOCCNC(=O)c1ccc(OC)cc1
InChIKey: YOGVBKSFNWNKCR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.62, ALogP 2.38, HBA 10, HBD 3, PSA 164.62, QED 0.21
Compound (SMILES): C[C@](O)(Cn1nnc2cc(Br)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ZYYMQPZPYVJYSP-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2594 nM (pChEMBL 5.590000152587891)
Descriptors: MW 468.23, ALogP 3.47, HBA 6, HBD 2, PSA 103.83, QED 0.61
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC2COC2)s1
InChIKey: VDIADHIUPATLGW-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 451.87, ALogP 3.13, HBA 9, HBD 1, PSA 108.35, QED 0.57
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3ccc(F)cc3[nH]2)n1)S(C)(=O)=O
InChIKey: JRFLHGZMCGAKAI-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.47, ALogP 2.56, HBA 7, HBD 2, PSA 116.76, QED 0.49
Compound (SMILES): CC(C)(C)CNc1ncc(C(N)=O)c(Nc2ccc(NC(N)=O)c(NC(N)=O)c2)n1
InChIKey: CPYKJTQBRNBHLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 231.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.46, ALogP 1.76, HBA 7, HBD 7, PSA 203.17, QED 0.36
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: NPOKVSCCTXUXCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2085.5 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1195.34
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: GOBBFKKESQACLC-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.48, ALogP 5.84, HBA 5, HBD 2, PSA 96.55, QED 0.22
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCc2ccccc2)cn1
InChIKey: WJPWNJAOQGIXRE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): C[C@H]1CCCN1Cc1cc2nnc(NC(=O)c3ccc(Cl)cc3F)cc2[nH]1
InChIKey: UVXPELYXGCPQHU-NSHDSACASA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.85, ALogP 3.99, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: WHENNLLCPPZNFB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.54, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccncc1
InChIKey: YIGNUOGUWGQQHV-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 = 1707 nM (pChEMBL 5.769999980926514)
Descriptors: MW 534.58, ALogP 2.63, HBA 10, HBD 3, PSA 168.28, QED 0.25
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(C)(=O)=O)c2n1
InChIKey: ILKWBAFOIJQVMU-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 458.57, ALogP 2.7, HBA 10, HBD 1, PSA 102.24, QED 0.5
Compound (SMILES): Cc1cc2cc(CNC(=O)N3CC4(CC(=O)c5ccccc5O4)C3)ccc2[nH]1
InChIKey: VFKCQKFOIVLBPS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.43, ALogP 3.41, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(C)C(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: MKZULCLIVIAPAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 511.37, ALogP 6.58, HBA 7, HBD 2, PSA 106.46, QED 0.27
Compound (SMILES): Cl.NC[C@@H]1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1
InChIKey: WFQYKRDTVNDJCX-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.92, ALogP 4.68, HBA 4, HBD 1, PSA 47.08, QED 0.55
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3ccccc3c2)s1
InChIKey: GOUCWQLZCNBTSO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.44, ALogP 4.32, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCNC1)S(=O)(=O)c1ccc(NO)cc1
InChIKey: VKBTVSBPZNUUIW-YFNKSVMNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 27360 nM (pChEMBL 4.559999942779541)
Descriptors: MW 520.65, ALogP 2.19, HBA 8, HBD 5, PSA 140.23, QED 0.27
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(C(C)C)ccc2n1
InChIKey: ZYBFWXUZFKZNQU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.52, ALogP 6.4, HBA 3, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): COC1C(F)=Cc2cc(Cn3ccnc3)ccc2C1F
InChIKey: VNVFTBCXTHBDRM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 760.33 nM (pChEMBL 6.119999885559082)
Descriptors: MW 276.29, ALogP 3.28, HBA 3, HBD 0, PSA 27.05, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)Cn2cc(nn2)CC(C(N)=O)NC(=O)[C@@H](Cc2ccsc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SZQXENQHQCOWJE-NKDIEPNFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of FAM labeled p53 fragment from human MDM2 (1 to 116 residues) incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1103.68
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(C(F)(F)F)cc4)nn3)cc2)nc2ccsc12
InChIKey: CKCFWZVDTMOSLY-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 incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 597.63, ALogP 8.04, HBA 9, HBD 1, PSA 101.54, QED 0.2
Compound (SMILES): N#CC1=C(N)Oc2n[nH]c(-c3ccc(OCc4ccc(F)cc4)cc3)c2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: HZLWRZGMIIAOCA-QFIPXVFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by choline release assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 507.35, ALogP 6.32, HBA 5, HBD 2, PSA 96.95, QED 0.33
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@@](C)(O)C2)s1
InChIKey: BIQWDICZXSFGEP-MCMMXHMISA-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 489.99, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(C(F)(F)F)nc1NCc1nccn1-c1ccc(F)cc1
InChIKey: UUOSKEKFHDHLQA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ PD (unknown origin) (1819 to 2590 residues) by fluorescence based analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 429.3, ALogP 4.93, HBA 5, HBD 1, PSA 66.53, QED 0.6
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnn(-c3ccccc3)c2)s1
InChIKey: YNCOUUFMPHSAQI-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 392.44, ALogP 3.36, HBA 8, HBD 1, PSA 94.82, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIKey: WAJIJPQPJSORQU-VMBFOHBNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.5, ALogP 1.98, HBA 6, HBD 2, PSA 120.76, QED 0.55
Compound (SMILES): Cn1ncc2c(NCC(C)(C)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ROUJTYPDSVTVLN-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.44, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GRYNGENODKHHMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.05, ALogP 2.68, HBA 4, HBD 2, PSA 132.82, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccccc3)c12
InChIKey: SKMQCQNNINVDGF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.38, ALogP 2.67, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2)CCc2ccccc21
InChIKey: FPPNGOCBEIBIFH-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 250.3, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCCCCCc1cc2c(=O)c(-c3cccc(OC)c3)c(C)oc2cc1OC(C)=O
InChIKey: FOTXXGPIMMFJAA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.49, ALogP 5.83, HBA 5, HBD 0, PSA 65.74, QED 0.27
Compound (SMILES): COc1c(OCc2ccncc2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: MYVFJFVCDOUJEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 590.68, ALogP 7.6, HBA 8, HBD 0, PSA 92.91, QED 0.13
Compound (SMILES): Cc1cc(-c2cccc(S(N)(=O)=O)c2)cnc1-c1ccnc2ccccc12
InChIKey: BTSHTWLKOSYTEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 450.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.45, ALogP 3.92, HBA 4, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): CCCCCCc1cc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2cc1OC(C)=O
InChIKey: DUYXZDJNUNANTH-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 408.49, ALogP 5.83, HBA 5, HBD 0, PSA 65.74, QED 0.27
Compound (SMILES): Cl.O=Cc1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: TWCYNENTTCYLOX-MRFVOJSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 513.59, ALogP 3.05, HBA 6, HBD 4, PSA 114.89, QED 0.39
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: NQZGWKSONZMFES-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 524.28, ALogP 5.61, HBA 6, HBD 2, PSA 93.45, QED 0.35
Compound (SMILES): O=C1NC(NCc2ccncc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MVRRAWJPZXNFMK-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): S=C(NCc1cccnc1)SCc1ccccc1
InChIKey: LJRDAKHXFPYHQD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 274.41, ALogP 3.39, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIKey: LEUSDRGCPVXECX-URLMMPGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.66, ALogP 4.04, HBA 7, HBD 1, PSA 115.63, QED 0.4
Compound (SMILES): CC(C)C(C)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: SJFGTXAAKCLIOI-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 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.62
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4ccn(C)c4c3)c(=O)c2cc1OC
InChIKey: HLPBFQQCPIMBIY-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.52, ALogP 4.13, HBA 6, HBD 0, PSA 65.7, QED 0.47
Compound (SMILES): Ic1cccnc1
InChIKey: XDELKSRGBLWMBA-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 205, ALogP 1.69, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CCOc1ccc(-c2ccc3[nH]c(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3c2)cc1
InChIKey: ZRWWXEIIILAJID-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1468 nM (pChEMBL 5.829999923706055)
Descriptors: MW 456.54, ALogP 5.45, HBA 4, HBD 1, PSA 63.79, QED 0.42
Compound (SMILES): CC(=O)Nc1cccc(SCC2CCC(=O)NC2=O)c1
InChIKey: BGHAVCLWQUSZNI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 292.36, ALogP 1.79, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2COC[C@@H]2OC(C)C)s1
InChIKey: FZTQLMMSNKOFTB-PMACEKPBSA-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 485.57, ALogP 3.44, HBA 10, HBD 1, PSA 117.58, QED 0.51
Compound (SMILES): c1ccc(Oc2ccc3nc(N4CCNCC4)sc3c2)cc1
InChIKey: LHVJLPWSGHROAQ-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav 1.4 expressed in HEK293T cells assessed as phasic block at 10 Hz by whole cell patch clamp assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.41, ALogP 3.5, HBA 5, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): Brc1ccc2oc(Cn3ccnc3)cc2c1
InChIKey: PFJDWEADDGOJLX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3908.41 nM (pChEMBL 5.409999847412109)
Descriptors: MW 277.12, ALogP 3.44, HBA 3, HBD 0, PSA 30.96, QED 0.72
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccccc4C(F)(F)F)C3)C[C@H]2N1
InChIKey: VUEYEDWQMQWZEI-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.42, ALogP 2.28, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: IMICQPBFCNDVPC-ZKIDJSGLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9596 nM (pChEMBL 5.019999980926514)
Descriptors: MW 581.46
Compound (SMILES): CO[C@]1(c2cccc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: ZKKYEYMOMQIPLG-HXUWFJFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 366.42, ALogP 2.86, HBA 6, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc(-c4cnccn4)cc3)ccc2[nH]1
InChIKey: MDNWEANUQNODJL-INIZCTEOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.5, ALogP 4.26, HBA 5, HBD 2, PSA 86.8, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCC4(CC3)CN(c3ccc(C#N)c(Cl)c3)C4)cc2)CC1
InChIKey: SFLIBUDKAJPIAU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.01, ALogP 3.71, HBA 5, HBD 0, PSA 53.82, QED 0.69
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccc(O)cc5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: SSYBSABZINWRAL-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.35, ALogP 3.55, HBA 4, HBD 4, PSA 107.21, QED 0.34
Compound (SMILES): COc1cc(C(=O)c2cn(-c3cccc(S(N)(=O)=O)c3)cc2-c2ccccc2)cc(OC)c1OC
InChIKey: HKRULHFXTVOAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 492.55, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): FC(F)c1nnc(-c2cnc(Cn3nnc(-c4ccccn4)n3)nc2)o1
InChIKey: ALYHWRKMVMTOPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.28, ALogP 1.56, HBA 10, HBD 0, PSA 121.19, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCCCCC(=O)NO)nc(-c2cccnc2)n1
InChIKey: HQBHOAXUYZEMGV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.54, ALogP 4.04, HBA 7, HBD 3, PSA 103.27, QED 0.22
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4CCCNCC4)nc4ccccc4c32)c1
InChIKey: VECDLFJQNBIHFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.92, ALogP 4.69, HBA 4, HBD 1, PSA 33.09, QED 0.55
Compound (SMILES): COc1ccc(CCNCc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: KXHGBGABADQNLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): [O-][n+]1cccc(CCCOc2ccc(Cl)c3ccccc23)c1
InChIKey: DCALRTWROXSPQW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.78, ALogP 4.14, HBA 2, HBD 0, PSA 36.17, QED 0.4
Compound (SMILES): O=C(O)c1ccc2nc([C@H]3CC34CCN(c3ncc(F)c(OCc5ccc(Cl)cc5F)n3)CC4)n(C[C@@H]3CCO3)c2c1
InChIKey: MCFODPZJERXIBU-LEWJYISDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from GLP-1 receptor (unknown origin) expressed in CHO cells membrane pre-incubated for 10 mins followed by [125I]-GLP1 addition and measured after 180 mins by microbeta scintillation counting method
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 596.03, ALogP 5.6, HBA 8, HBD 1, PSA 102.6, QED 0.28
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=CN1
InChIKey: SKBGHQSWEJDARO-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 341.79, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1F
InChIKey: NRHKUKQUEJSGMG-UUASQNMZSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc1
InChIKey: GBTONWLWGUSXIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.52, ALogP 3.79, HBA 7, HBD 2, PSA 76.3, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c1
InChIKey: YDWWYYKRPBLWJY-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 417.54, ALogP 2.09, HBA 6, HBD 1, PSA 95.5, QED 0.82
Compound (SMILES): O=C(NC1CCOCC1)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: CUVHRQJIXRDVGG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 496.51, ALogP 4.63, HBA 7, HBD 2, PSA 94.6, QED 0.53
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)c(F)cn2)CC1
InChIKey: RECPIUPJQVYMIJ-DQEYMECFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length recombinant PRMT5/full-length recombinant MEP50 (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3(Mel) peptide as substrate preincubated for 60 mins followed by substrate addition and measured for 150 minutes in the presence of SAM by methylation assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.6, ALogP 2.28, HBA 6, HBD 2, PSA 89.01, QED 0.68
Compound (SMILES): O=C(NCc1cn2cc(C3COCCCN3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: ROSIGMLYUDQLPS-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.46, ALogP 1.32, HBA 8, HBD 2, PSA 102.03, QED 0.52
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2F)o1
InChIKey: OFWUEMFPJWDZOS-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 560.59, ALogP 4.22, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)ncc2OC(F)F)s1
InChIKey: NVRLEMGZSUAFGU-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 407.4, ALogP 3.47, HBA 8, HBD 1, PSA 99.12, QED 0.67
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@H](c3cccc(CCCC(C)(C)O)c3)[C@H]2C)C[C@@H](O)C[C@@H]1O
InChIKey: VHARJLXKHHHWHM-LRCGIMOVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 424.63, ALogP 5.61, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): NS(=O)(=O)Oc1ccc(CN(c2ccc3c(c2)OC(F)(F)O3)n2cnnc2)cc1
InChIKey: ZDHCZHYXEHMJCU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4064.43 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.37, ALogP 1.65, HBA 9, HBD 1, PSA 121.8, QED 0.63
Compound (SMILES): CCCN(CCc1cccc(OC)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XRZLMLZWCBJKMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 5.74, HBA 4, HBD 0, PSA 30.93, QED 0.37
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIKey: JSGSJYJTCKBGQP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.49, ALogP 4.45, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(F)c(OCCF)c3c(=O)[nH]2)cc1
InChIKey: FBYGJYFSWNEBQB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.36, ALogP 2.35, HBA 5, HBD 2, PSA 93.31, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1O
InChIKey: OPGTXAUDXWCGFI-OEHZVWPTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1730.47
Compound (SMILES): FC(F)(F)c1nc(-c2ccc(CCN3CCC(Nc4nc5cnccc5[nH]4)CC3)cc2)no1
InChIKey: SSCWJAQTYPFKPY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO K1 cells measured after 4 min by QPatch assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 457.46, ALogP 4.15, HBA 7, HBD 2, PSA 95.76, QED 0.45
Compound (SMILES): CCCN1CCC([C@@H](C)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c(C)c2)CC1
InChIKey: KEOXMRLFRBVDBK-HXUWFJFHSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.64, ALogP 4.34, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC23CC3)cn1
InChIKey: ANLRFFJMCJBOPM-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.34, ALogP 3.38, HBA 4, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2(C3CCOC3)CC2)s1
InChIKey: PHBJJTJOIUTGMZ-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.97, ALogP 4.17, HBA 9, HBD 1, PSA 108.35, QED 0.49
Compound (SMILES): N#CN1Cc2cccc(Nc3ccc(C(F)(F)F)cc3)c2C1
InChIKey: PYYJLQOPDWLFDU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): Cn1cc(I)c[n+]1C
InChIKey: CGKJVNDEOWHROX-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.04, ALogP 0.45, HBA 1, HBD 0, PSA 8.81, QED 0.45