lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)cc(C#C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: XEANRMLMUAZOBH-OCDZNGHQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human PANC-1 cells assessed as reduction in phosphorylation of ERK 1/2 level incubated for 3 hrs
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 597.69, ALogP 5.86, HBA 6, HBD 2, PSA 64.52, QED 0.29
Compound (SMILES): O=C1CCC(N2Cc3nc(C4CCN(Cc5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: LBCIEYGNYSNHJJ-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.5, ALogP 2.22, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): O=C1c2ccc3c(c2CCC1Cc1ccncc1)CCCC3
InChIKey: MNAPGGQTVKMYIU-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 = 4698.94 nM (pChEMBL 5.329999923706055)
Descriptors: MW 291.39, ALogP 3.95, HBA 2, HBD 0, PSA 29.96, QED 0.84
Compound (SMILES): Cc1nn(CCSSCCn2nc(C)c(Cl)c2C)c(C)c1Cl
InChIKey: CYXITWGHYRCDNL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.38, ALogP 4.7, HBA 6, HBD 0, PSA 35.64, QED 0.52
Compound (SMILES): COc1cc(-c2cnc3cc(NCCN4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: MGMOBQWMSWOTLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.53, ALogP 3.25, HBA 8, HBD 2, PSA 89.36, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CCC4(CCN(c5ccc(C#N)c(Cl)c5)C4)C3)cc2)CC1
InChIKey: PZBSUFNGNCNYDE-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 464.01, ALogP 3.71, HBA 5, HBD 0, PSA 53.82, QED 0.69
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2occc2c1
InChIKey: JLDDNUNRIRIGIF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.35, ALogP 3.92, HBA 3, HBD 1, PSA 56.23, QED 0.74
Compound (SMILES): CCCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccccc3)cc2OC)c2nnn(Cc3ccc(Cl)cc3)c2n1
InChIKey: WEOZCYDCZHEOTH-LOSJGSFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 617.18, ALogP 6.88, HBA 10, HBD 1, PSA 96.21, QED 0.11
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)cc(C#C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: OJDWYPKOLOFTPL-OCDZNGHQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human PANC-1 cells assessed as reduction in phosphorylation of ERK 1/2 level incubated for 3 hrs
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 593.65, ALogP 5.28, HBA 6, HBD 2, PSA 64.52, QED 0.31
Compound (SMILES): CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HBWFNALDLLDXEL-ADUOGZPQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagges SARS-CoV-2 PLpro Wuhan (1524 to 1883 residues) expressed in Escherichia coli BL21(DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by fluorescence based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 639.71, ALogP 1.12, HBA 9, HBD 4, PSA 198.76, QED 0.12
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc3ccsc3c2)C[C@@H]1C
InChIKey: PSXHCEJOKMTHEO-UPCLLVRISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD 1 assessed as dissociation constant by ITC analysis
Measurement: Kd = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.57, ALogP 6.56, HBA 4, HBD 2, PSA 69.64, QED 0.36
Compound (SMILES): O=C(NC12CC(C1)C2)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: PHMSBXOQEPETDC-GRSCTDKTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 627.79, ALogP 3.08, HBA 6, HBD 3, PSA 120.08, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cc2ccccc2s1)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)OP(=O)(O)O
InChIKey: HBPVSHULCYBVMF-CWXBSWOFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 by Western blot analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1376.56
Compound (SMILES): C=CS(=O)(=O)N1CCC(Nc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: GXYLBUZTVAMYFM-PGRDOPGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 514.65, ALogP 3.98, HBA 8, HBD 2, PSA 116.76, QED 0.52
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(N2CC(CC(F)(F)F)C2)c1
InChIKey: DGNFHHFZLNEVEL-VWLOTQADSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 563.54, ALogP 6.32, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CO)C(=O)NCc1ccccc1Cl
InChIKey: JKCDKQTULBVWML-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 448.99, ALogP 4.77, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=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](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N2
InChIKey: DOGHBTFKIFSBRS-ZHTUCRFGSA-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 2140.6
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCC/C=C/CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RHKFMTJBXGSDML-QUBILLFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1136.32
Compound (SMILES): COc1ccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)nc23)cc1
InChIKey: NCDKCBXHPDYXMH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.43, ALogP 3.16, HBA 6, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccc(F)cc1
InChIKey: LXCKHDAPYQUUAL-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 586.08, ALogP 5.72, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): COc1ccc(Nc2cn[nH]c2)nc1-c1cccc(Cl)c1
InChIKey: ZMSADIPBCAXJKY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 300.75, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3cncc(Br)c3n2)cc1
InChIKey: VJZNNSDEYDRNIA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 570.43, ALogP 4.97, HBA 9, HBD 2, PSA 143.25, QED 0.23
Compound (SMILES): COc1cc(C(O)CC=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O
InChIKey: NXQOILUNQMZUJD-KVOOEGMKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 3396.25 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.38, ALogP 3.02, HBA 7, HBD 3, PSA 103.87, QED 0.43
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CN4CCOCC4)c4ccccc4)cc(C(=O)O)cc3s2)cc1F
InChIKey: LIDQMUXVNFBENI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 524.57, ALogP 4.47, HBA 7, HBD 3, PSA 116.78, QED 0.31
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@]1(c2ccc(OC(F)(F)F)cc2)C[C@H](OC)C1
InChIKey: JVNLFPWMMSUWBB-XNGFIGEISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.47, ALogP 1.62, HBA 5, HBD 2, PSA 110.96, QED 0.55
Compound (SMILES): NC(=O)c1nc(-c2cccc(C(=O)O)c2)nc2c1[nH]c(=O)n2-c1ccc(F)cc1
InChIKey: XEQNKZSNOFLYFR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.33, ALogP 1.71, HBA 6, HBD 3, PSA 143.96, QED 0.48
Compound (SMILES): Oc1ccc(-c2csc(NC3CCCCC3)n2)c(O)c1
InChIKey: TVRQBFFKDWBZBB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.39, ALogP 3.97, HBA 5, HBD 3, PSA 65.38, QED 0.8
Compound (SMILES): N/C(=N\c1ccsc1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: HWCOWMDTAFVVQE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 448.38, ALogP 3.86, HBA 6, HBD 2, PSA 96.66, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(OCCc2ccc[n+]([O-])c2)ccc1Cl
InChIKey: BLMBRMPOCQQAOE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.69, ALogP 2.5, HBA 4, HBD 0, PSA 79.31, QED 0.37
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccc(F)cc4)cs3)N=C2C)cc1
InChIKey: YVCLMYSINADDDO-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.45, ALogP 4.54, HBA 6, HBD 0, PSA 71.86, QED 0.46
Compound (SMILES): O=C(NCc1cn2cc(CNC[C@@H]3CCCO3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JPLACHSPJSICQI-SFHVURJKSA-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 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.48, ALogP 1.54, HBA 8, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(C(=O)Nc3ccc4[nH]ncc4c3)cc2)cc(OC)c1OC
InChIKey: GAQJEOLQEUXYJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@@H](O)C2)s1
InChIKey: WQFCGEYFBLKZDT-PHIMTYICSA-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 447.9, ALogP 3.12, HBA 9, HBD 2, PSA 119.35, QED 0.55
Compound (SMILES): Cn1c([N+](=O)[O-])cnc1COc1ccc2c(Cc3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)n[nH]c(=O)c2c1
InChIKey: GZMCBHQCVSWYPI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 589.58, ALogP 2.57, HBA 9, HBD 1, PSA 156.56, QED 0.24
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCNC4)n3)ccc2C1
InChIKey: HNPGAOXOTQQSMN-GOSISDBHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 492.55, ALogP 3.45, HBA 7, HBD 4, PSA 102.41, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3ccc(C(=O)O)nc23)cc1
InChIKey: JFNLVSBBABSURJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.38, ALogP 3.04, HBA 4, HBD 2, PSA 96.36, QED 0.76
Compound (SMILES): Cc1nn(C)c2nc(NCC(N)c3ccccc3)nc(Nc3ccc(C(F)(F)F)cc3)c12
InChIKey: PKILHJDDDGGDQT-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 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.46, ALogP 4.55, HBA 7, HBD 3, PSA 93.68, QED 0.41
Compound (SMILES): CCc1ncc(-c2ccncc2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: BLCSPKSXWXTQPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.51, ALogP 2.14, HBA 6, HBD 0, PSA 71.45, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIKey: UYAZQPRVFARWAA-VQHVLOKHSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.45, ALogP 3.42, HBA 4, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C#N)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NKHPORUKTMBEMW-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 548.03, ALogP 3.21, HBA 5, HBD 2, PSA 153.37, QED 0.38
Compound (SMILES): CCS(=O)(=O)N1CCCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: QJNHGKZWLRDZGJ-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 = 11.05 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.51, ALogP 3.1, HBA 7, HBD 3, PSA 113.24, QED 0.52
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)C3CCCCC3)nc21
InChIKey: XIJYGUPTPBKWGE-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 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.5, ALogP 2.89, HBA 7, HBD 3, PSA 93.68, QED 0.77
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(OCCOCCn4ccnc4[N+](=O)[O-])c(F)c3)n2)c2ccccc21
InChIKey: UNJOMIGHJHBZMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 517.52, ALogP 4.72, HBA 10, HBD 1, PSA 122.16, QED 0.15
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)O)c1
InChIKey: PACLOVMZIKSVFQ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 3267 nM (pChEMBL 5.489999771118164)
Descriptors: MW 448.48, ALogP 1.78, HBA 8, HBD 2, PSA 127.8, QED 0.46
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CCc1cccs1
InChIKey: CSQRAFSLQJGENZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.42, ALogP 1.9, HBA 7, HBD 3, PSA 126.89, QED 0.49
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2C[C@H](F)CN(C3COC3)C2)s1
InChIKey: GMZGLAHENQRMMK-DZGCQCFKSA-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 535, ALogP 3.41, HBA 10, HBD 1, PSA 111.59, QED 0.46
Compound (SMILES): CC1=NN(c2ccccc2Cl)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YKWOJEJSDIYNCK-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 = 7425 nM (pChEMBL 5.130000114440918)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C)nc3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: NFDQVQBRZHAIKE-HKUYNNGSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 16 μl of DNA-tagged kinase extract, 3.8 μl liganded affinity beads, and 0.18 μl test compound (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA)]. Extracts were used directly in binding assays without any enzyme purification steps at a ≥10,000-fold overall stock dilution (final DNA-tagged enzyme concentration <0.1 nM). Extracts were loaded with DNA-tag and diluted into the binding reaction in a two step process. First extracts were diluted 1:100 in 1× binding buffer (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA) containing 10 nM DNA-tag. This dilution was allowed to equilibrate at room temperature for 15 minutes and then subsequently diluted 1:100 in 1× binding buffer. Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 474.53, ALogP 2.28, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): O=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2cccc(F)c2)CC1
InChIKey: BHVVIBWVGOFVIP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.67, ALogP 6.62, HBA 4, HBD 0, PSA 30.17, QED 0.22
Compound (SMILES): COc1cc(CN(c2ccc(I)cc2F)c2c(C(=O)NOC[C@H](O)CO)ccc(F)c2F)c([N+](=O)[O-])cc1OC
InChIKey: IZHGONBICPNYMQ-OAHLLOKOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 877.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 677.37, ALogP 3.99, HBA 9, HBD 3, PSA 143.63, QED 0.15
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@H](O)C1
InChIKey: FVPJVVCEMRSGLC-BRKWEVRTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JLURZPLHEWEKIS-NNNMOVKDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 3282.74
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccc(CC(=O)O)cc2)c(C(=O)O)c1
InChIKey: RNFXSRZAAHHCDB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 398.5, ALogP 5.81, HBA 3, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): C#CCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3nc(N)c4ncn([C@@H]5O[C@H](COS(=O)(=O)NC(=O)c6ccccc6O)[C@@H](O)[C@H]5O)c4n3)cc2)cc1
InChIKey: GLPGPEDISAEPIQ-DBBYQSBISA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Binding affinity to Mycobacterium tuberculosis H37Rv ATCC 25618 MbtA assessed as apparent binding constant
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 756.75, ALogP 1.75, HBA 16, HBD 7, PSA 270.21, QED 0.07
Compound (SMILES): C[C@@H](NS(=O)(=O)c1cccc(N)c1)c1cccc2ccccc12
InChIKey: FSGVFIHSKVXGMF-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.42, ALogP 3.46, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): c1nc(Nc2ccc(-c3ccon3)cc2)c2ccsc2n1
InChIKey: ZTSBQZYTMGLWBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.34, ALogP 4.09, HBA 6, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N(C)C3CCN(CCc4ccccc4)CC3)c2)s1
InChIKey: NBZRZWWWVJGAHH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 477.63, ALogP 4.96, HBA 5, HBD 1, PSA 75.87, QED 0.52
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@H]5CNCCO5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: YJTMIOIWDMKSAT-ZBOYTDAMSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.69, ALogP 2.54, HBA 9, HBD 2, PSA 102.13, QED 0.52
Compound (SMILES): CN(C)C1(C)c2ccccc2-c2ccccc21
InChIKey: XALBPLQPCUCYDE-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.32, ALogP 3.49, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC(C)N1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1.Cl.Cl
InChIKey: DBCGUKWYZVGQLL-ROPHLPQBSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 554.7, ALogP 3.87, HBA 6, HBD 2, PSA 111.87, QED 0.46
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@H](O)[C@@H](O)C3)c2)cc(C(F)(F)F)c1C#N
InChIKey: FZDYDDBXXVCRTR-GOPGUHFVSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-A preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.42, ALogP 1, HBA 8, HBD 2, PSA 118.51, QED 0.71
Compound (SMILES): O=C1NC(NC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UBPOBEKAVPQZHZ-QPEQYQDCSA-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 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC(=O)c1ccc(-c2cnc(NC3CCN(Cc4ccc(C(N)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)cc1
InChIKey: OLOURPLSEPGORM-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 600.72, ALogP 6.47, HBA 8, HBD 2, PSA 134.23, QED 0.16
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CN(C(=O)OC(C)(C)C)C3)nc2)n1
InChIKey: NEYZANCISHOVPA-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 596.67, ALogP 2.76, HBA 11, HBD 2, PSA 178.49, QED 0.37
Compound (SMILES): C[C@@H]1CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@]3(C)OC(=O)Cc1ccncc1
InChIKey: UKGVKZSGUMRFAO-DSIDUYFZSA-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 = 439.54 nM (pChEMBL 6.360000133514404)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: CYFYKUVIZOSFIU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.54, ALogP 2.81, HBA 6, HBD 2, PSA 105.96, QED 0.47
Compound (SMILES): Cc1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: USZFPXODYWZUEZ-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 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 331.46, ALogP 5.59, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Oc1cc(-c2cn(Cc3cn4cc(CNCC5(O)CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: GOZGYLOECDZIJB-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 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 444.5, ALogP 2.23, HBA 9, HBD 4, PSA 129.18, QED 0.3
Compound (SMILES): N#Cc1ccc(/C(=C\Cc2ccc(F)cc2)n2cncn2)cc1
InChIKey: GSNCTVZHKAPYCM-VCHYOVAHSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.33, ALogP 3.42, HBA 4, HBD 0, PSA 54.5, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(Cl)c2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: IPCKIVYVINKLQK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 13420 nM (pChEMBL 4.869999885559082)
Descriptors: MW 480.98, ALogP 2.79, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)c(F)c1
InChIKey: AWLCTQDMWMZSKS-UGQIIZBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.56, ALogP 4.89, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c(F)c3)c2cc1OC
InChIKey: RXUAGELGZPIEHD-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 559.6, ALogP 5.22, HBA 7, HBD 2, PSA 105.26, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(OC)cc1
InChIKey: SUJNLCAPXPDFJD-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 = 4815 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.45, ALogP 3.72, HBA 7, HBD 2, PSA 116.95, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2ccc(B(O)O)cc2)cc1
InChIKey: CZSKIGPIHOBPBY-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.38
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)NC12CC(F)(C1)C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: RSQNEZXZIDKMQX-VQKUPRHXSA-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 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 522.5, ALogP 0.39, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): Cc1cccc(Nc2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)n(C)c3ccccc23)c1
InChIKey: AJYIGTLMRFHOGL-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP formation preincubated for 15 mins followed by PGE addition and measured after 30 mins by Eu-cAMP tracer based assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.5, ALogP 5.42, HBA 4, HBD 3, PSA 83.36, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3cccc(C(F)(F)F)c3)ccc2=O)cc1
InChIKey: OJFAACXBCHKCGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.45, ALogP 4.81, HBA 5, HBD 2, PSA 90.01, QED 0.41
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@]3(CCO3)CC2)s1
InChIKey: BMKGMTXYDFSSMI-RJSOSXLCSA-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 502, ALogP 4.7, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JPONAPSEFFDMOO-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.94, ALogP 4.13, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): Cn1cnn(/C=C/S(=O)(=O)c2ccccc2)c1=O
InChIKey: CJXKQUHAYXQJFB-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 32410 nM (pChEMBL 4.489999771118164)
Descriptors: MW 265.29, ALogP 0.48, HBA 6, HBD 0, PSA 73.96, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: VBZCXRCXOAYDIL-NRFANRHFSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 515.56, ALogP 3.48, HBA 7, HBD 4, PSA 164.15, QED 0.29
Compound (SMILES): O=C(NCc1cn2cc(CN3CCC(Cc4ccccc4)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: KCUKHWLBHVAOJE-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 506.61, ALogP 3.73, HBA 7, HBD 1, PSA 84.01, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)Nc1ncc([N+](=O)[O-])s1)c1ccc(Br)cc1
InChIKey: VJTIFYYPTNTOFZ-FRKPEAEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAO-B using benzylamine as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 384.22, ALogP 3.36, HBA 6, HBD 2, PSA 109.52, QED 0.48
Compound (SMILES): Cc1noc(C)c1Cc1noc(=O)n1CC1CCC(F)(F)CC1
InChIKey: SQXMSEWYIUXJSZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 327.33, ALogP 2.86, HBA 6, HBD 0, PSA 74.06, QED 0.86
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)OC)c(OC)c2)cn1
InChIKey: BYKVUESQXQHBEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.44, ALogP 3.71, HBA 8, HBD 0, PSA 80.4, QED 0.45
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ncc[nH]2)ccc1OCC1CCC1
InChIKey: VJPUQDMXGSSMSV-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 = 25.63 nM (pChEMBL 7.590000152587891)
Descriptors: MW 371.44, ALogP 4.25, HBA 3, HBD 2, PSA 67.01, QED 0.66
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCC(c2cccc3c(S(=O)(=O)c4ccccc4)c[nH]c23)CC1
InChIKey: ZFRDGUDWGSSQHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.61, ALogP 3.46, HBA 6, HBD 2, PSA 105.49, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ccnc3nccn23)cc1
InChIKey: VUVAVFKGMITLFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.33, ALogP 1.88, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): O=C(OCc1cc(O)cc(Cl)c1O)c1cnccc1O
InChIKey: OWIULJOSWPMYFE-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 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 295.68, ALogP 2.21, HBA 6, HBD 3, PSA 99.88, QED 0.59
Compound (SMILES): C[C@@]1(CO)Cn2ncc([S@@+](N)([O-])=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2O1
InChIKey: WXIBQTZTAVYRPZ-WRGVRERRSA-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 measured after 3 hrs
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.52, ALogP 1.94, HBA 6, HBD 3, PSA 137.82, QED 0.64
Compound (SMILES): CC(=O)N1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
InChIKey: AUGFYXYOVBERIH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 618.92, ALogP 6.21, HBA 4, HBD 0, PSA 78, QED 0.28
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Oc1ccc2[nH]nc(-c3cnco3)c2c1
InChIKey: GOEQEFOKCGXVIK-IBGZPJMESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 356.39, ALogP 4.55, HBA 5, HBD 1, PSA 87.73, QED 0.58
Compound (SMILES): N#Cc1ccc(COc2cccc(-c3cnn(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)c(=O)c3)n2)c(F)c1
InChIKey: PMYILPJMQNIKTI-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 566.55, ALogP 3.78, HBA 10, HBD 1, PSA 145.15, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: PACVMYQCMOUTOK-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 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 448.61, ALogP 6.54, HBA 4, HBD 1, PSA 53.64, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: GGECMHDJLICDLL-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 841.83, ALogP 3.17, HBA 15, HBD 4, PSA 227.89, QED 0.08