lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)c(O)c2)cc1
InChIKey: JHJAPBPKANWPAW-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 572.75, ALogP 3.8, HBA 7, HBD 4, PSA 127.17, QED 0.18
Compound (SMILES): COc1ccc2[nH]c(-c3ccc4ccccc4c3)c(CCNC(C)=O)c2c1
InChIKey: HNQCVSVMTZRDDC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.44, ALogP 4.68, HBA 2, HBD 2, PSA 54.12, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2sccc2c1=O)c1ccc(Cl)cc1
InChIKey: LIWIZMMTQXXUNG-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 348.82, ALogP 2.38, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2ccccc2Cl)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: UYGIJFXVKWOFNK-MKYOLNSUSA-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 610.58, ALogP 7.29, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCCOc1ccc(-c2nocc2C)cc1
InChIKey: ULIMUPZMZYBGFV-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 = 3097.42 nM (pChEMBL 5.510000228881836)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CN1Cc2cc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc2C1=O
InChIKey: CEHOCLCXVFQUEK-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.48, ALogP 3.44, HBA 3, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5ccccc5Br)n4)CC3)cc2c1
InChIKey: QBQFDDMSXWPHPX-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 using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.48, ALogP 4.6, HBA 7, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): O=S1(=O)c2nnc([nH]2)Nc2c(ccc3c2CCC3)-c2ccnc(c2)OCCCN2CCC3(CC1C3)C2
InChIKey: UYZRWDBUKWWLLQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS induced human THP-1 cells assessed as reduction in IL-1beta production preincubated for 3 hrs followed by nigericin addition measured after 1 hrs by resazurin staining based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 506.63, ALogP 3.51, HBA 8, HBD 2, PSA 113.1, QED 0.48
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccc(OCCCCCCNC(=O)c3ccc(-c4c5ccc(N(C)C)cc5[o+]c5cc(N(C)C)ccc45)c(C(=O)[O-])c3)cc2)nc2ncnn12
InChIKey: ZGKIBIYUZNGLGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 921.5, ALogP 9.56, HBA 12, HBD 2, PSA 160.58, QED 0.04
Compound (SMILES): Cc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3C2CCOCC2)c2cc[nH]c12
InChIKey: KDPPBJICLACJMM-DEOSSOPVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.51, ALogP 3.05, HBA 6, HBD 1, PSA 83.58, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3F)nc2N)cc1
InChIKey: SVSURLNAOVBECG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 445.46, ALogP 2.75, HBA 7, HBD 4, PSA 140.95, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccc(O)cc3o2)cc1
InChIKey: ISMZRBBCBQYOON-RRPNLBNLSA-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-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 566.68, ALogP 4.2, HBA 7, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3cccnc3)c(O)ccc12
InChIKey: JBWXBKQTLRGCHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A 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 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 296.28, ALogP 2.45, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1ccc(F)c(Cl)c1
InChIKey: YKOPCYMKVOENLY-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.8, ALogP 3.35, HBA 3, HBD 3, PSA 100.87, QED 0.59
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CCCNC3)cn2)c1
InChIKey: FAVXKPAYKQWSMQ-QGZVFWFLSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 using 14C decanoyl-CoA as a substrate pre incubated for 2 hrs followed by substrate addition measured after 40 mins by Trilux Microbeta reader analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.47, ALogP 2.61, HBA 8, HBD 2, PSA 111.15, QED 0.6
Compound (SMILES): Cc1nc(C)c(COc2cc(Cl)cc(-n3cc(-c4ccc[nH]c4=O)c(=O)n(-c4cccnc4)c3=O)c2)s1
InChIKey: PMTPISQRQXCMMZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534, ALogP 4.04, HBA 9, HBD 1, PSA 111.87, QED 0.35
Compound (SMILES): N#Cc1ccc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)cc1
InChIKey: APBUNKVHHWMAAH-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.28, ALogP 3.21, HBA 3, HBD 2, PSA 56.05, QED 0.88
Compound (SMILES): CCC(=O)Nc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: CBUIUIHLPMZTRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 468.6, ALogP 3.58, HBA 5, HBD 3, PSA 103.53, QED 0.55
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC4(CC(=O)c5ccc(F)cc5O4)C3)ccc21
InChIKey: LXOXUGXUUINWLS-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.42, ALogP 3.25, HBA 4, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): Cn1ncc2c(Nc3cccc(C(F)F)c3)nc(NCC3(N)CC3)nc21
InChIKey: OXBFMANTHCUHJK-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 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 359.38, ALogP 2.95, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1cc2c(C(=O)N3CCC(C#N)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: DVGKQXNDXUHLNS-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 460.53, ALogP 3.45, HBA 7, HBD 0, PSA 87.8, QED 0.58
Compound (SMILES): O=C(Nc1cccc(-n2cc(CN3CCC[C@H]3CO)nn2)c1)c1cc(F)cc(F)c1
InChIKey: IHNLQGSBVSZMGR-FQEVSTJZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 413.43, ALogP 2.75, HBA 6, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(C(=O)O)ccc3n2CC(=O)c2ccc(S(C)(=O)=O)cc2)c(Cl)c1Cl
InChIKey: KJFSPWQQBOBREG-VYIQYICTSA-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 566.44, ALogP 4.37, HBA 7, HBD 2, PSA 138.66, QED 0.33
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: XFFXAGREAMNITR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.29, ALogP 2.9, HBA 6, HBD 2, PSA 117.96, QED 0.7
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)/C=C/C)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: OIMPMZJWTSUJSS-LAYALFRESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.6, ALogP 4.8, HBA 8, HBD 2, PSA 92.9, QED 0.3
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: ZXSDTWYIYKNDSR-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 588.4, ALogP 5.75, HBA 9, HBD 1, PSA 108.86, QED 0.25
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCC(F)(F)CC5)cn4)sc23)c(F)c1
InChIKey: PPWZUTMZDMEYNN-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 729.76, ALogP 8.46, HBA 9, HBD 1, PSA 98.58, QED 0.14
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(Cl)cc1
InChIKey: GZRIVVUNKOLQTE-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 293.72, ALogP 3.99, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: CQGCMAIBZGXOAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 616.04, ALogP 7.61, HBA 7, HBD 2, PSA 97.84, QED 0.18
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(CCO)CC3)CC4)nc2N1C1CCCC1
InChIKey: GVQYCXUWKTZCKO-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 592.75, ALogP 2.23, HBA 10, HBD 2, PSA 117.61, QED 0.45
Compound (SMILES): CCNc1nc(N)nc2nc(-c3ccc[nH]c3=O)ccc12
InChIKey: XBBBRXLSHHSYGQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.31, ALogP 1.39, HBA 6, HBD 3, PSA 109.58, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NCc4ccncc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: UXWPGZNWYZLVFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.06, ALogP 5.67, HBA 8, HBD 2, PSA 110.73, QED 0.23
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)cc3)no2)CCCN1c1ccc(F)cc1
InChIKey: BYWKUCVQJPAGMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 1392.7 nM (pChEMBL 5.860000133514404)
Descriptors: MW 369.37, ALogP 4.32, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@H](O)CO)cc1)C(=O)NO
InChIKey: SGDQOWMVSKWGAT-LSDHHAIUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of recombinant Pseudomonas aeruginosa LpxC expressed in Escherichia coli
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.38, ALogP -1.26, HBA 6, HBD 6, PSA 144.91, QED 0.22
Compound (SMILES): CC(O)c1csc2c(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)nc12
InChIKey: JYIWNIBDXGTQJP-JHJMLUEUSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.49, ALogP 3.51, HBA 7, HBD 2, PSA 87.16, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(S)n12
InChIKey: PNCWBLPFJAQSMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.31, ALogP 2.54, HBA 5, HBD 1, PSA 30.19, QED 0.59
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: FPAKZDLGEHHCTC-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.39, ALogP 4.24, HBA 8, HBD 2, PSA 134.13, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: MRYQVTREZKVRMT-HUUCEWRRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 305.33, ALogP 4.2, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(F)c2)cc1
InChIKey: ASWQVVXWDRRWCD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.36, ALogP 7.54, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: SPRNGQFWFYBKJG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 479.62, ALogP 4.41, HBA 6, HBD 0, PSA 62.32, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(CC(C)C)c(C#N)c3)c(Cl)c2)cc1
InChIKey: RDZGVLXQNMQXTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 529.49, ALogP 6.71, HBA 4, HBD 1, PSA 87.03, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2c(N)nc3ccccc32)nc2c(S(C)(=O)=O)csc12
InChIKey: JGBNFQAPMZZXPX-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.54, ALogP 2.24, HBA 10, HBD 1, PSA 116.23, QED 0.51
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC[C@H]4CCCNC4)n3)ccc2C1
InChIKey: LVXPQSZZYSQGLA-INIZCTEOSA-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 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.57, ALogP 3.7, HBA 7, HBD 4, PSA 102.41, QED 0.45
Compound (SMILES): CN(CCN(c1ccc(C#N)cc1)n1cnnc1)S(=O)(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: ZWZBSTBMJQMKEA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 477.53, ALogP 0.32, HBA 10, HBD 1, PSA 164.51, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: UGACDFOQPBQDRF-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 567.65, ALogP 4.7, HBA 9, HBD 2, PSA 137.49, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CNc3ccccc3)c(O)c2)cc1
InChIKey: QGJXPTDFEZCJBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 350.37, ALogP 4.49, HBA 5, HBD 2, PSA 84.63, QED 0.48
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(O[C@@H](C)c4ccccc4)cc(C(=O)O)cc3s2)cc1F
InChIKey: PRBDVRBLOLEPHS-LBPRGKRZSA-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 439.47, ALogP 5.16, HBA 5, HBD 3, PSA 104.31, QED 0.38
Compound (SMILES): C#CCN(CCc1ccccc1OC)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: IEXSUAMKUVSFGP-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 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.41
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1CN(CCCCc3ccccc3)C[C@@]2(C)O1
InChIKey: WMHKUVLIFMBFOS-OHLDOZIISA-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 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.51, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H]2O)s1
InChIKey: CLTACXQTYYNOBQ-KBPBESRZSA-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): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)c2cccc(Cl)c2)cc1F
InChIKey: SPBSRPPOCSFVMW-SAIXKJTDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.81, ALogP 5.33, HBA 5, HBD 2, PSA 99.42, QED 0.2
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCC(F)(F)CC2)C(=O)N1
InChIKey: ZKJJWKVXSWEVGP-QKDODKLFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 679.69, ALogP 3.34, HBA 6, HBD 3, PSA 120.08, QED 0.4
Compound (SMILES): [O-][n+]1cc(F)cc(CCOc2ccc(Cl)c3ccccc23)c1
InChIKey: NZQBEJYPZLBLEY-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 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 317.75, ALogP 3.89, HBA 2, HBD 0, PSA 36.17, 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]1c1cccc(Cl)c1
InChIKey: KQHNSALOIYLNQI-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CC2CNC2)[C@@H](O)[C@H]1O
InChIKey: DSZUJZGHRPRNJW-YJAFBHFUSA-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 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.27, ALogP 0.56, HBA 8, HBD 4, PSA 118.45, QED 0.54
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: WXSOTMXNHJTFKS-XLTVJXRZSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 301.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 710.26, ALogP 5.36, HBA 9, HBD 1, PSA 129.86, QED 0.28
Compound (SMILES): O=c1c2nccnc2nc(SCc2nc3ccccc3o2)n1CCc1ccccc1
InChIKey: VSHNKXWOQZBYFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 415.48, ALogP 3.86, HBA 8, HBD 0, PSA 86.7, QED 0.31
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(CNc2ccc(C(=O)Nc3cccc(OP(=O)(O)O)c3)cc2CCC2CCCCC2)c1
InChIKey: AZGURBURQMJTAA-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 662.12, ALogP 8.44, HBA 5, HBD 5, PSA 136.99, QED 0.1
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)cc1
InChIKey: KREIDUQOLGDUHL-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): CN1CCN(Cc2cccc(Nc3ncc4ccn(CCCNC(=O)C5CCC5)c4n3)c2)CC1
InChIKey: PSXPUPCOQFNPST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin) incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.61, ALogP 3.23, HBA 7, HBD 2, PSA 78.32, QED 0.48
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCOCC)c3CN1CC2
InChIKey: LHHCQDFZJQYUSF-QHCPKHFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 534.49, ALogP 5.89, HBA 6, HBD 2, PSA 71.39, QED 0.35
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)C2CC2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: VYFYIXGGNFVUFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 387.47, ALogP 2.82, HBA 7, HBD 4, PSA 124.69, QED 0.49
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1CCOCC1.[Na+]
InChIKey: AZOVOODUCBITJK-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 420.42, ALogP 4.97, HBA 6, HBD 1, PSA 74.22, QED 0.68
Compound (SMILES): CCN(c1cc(NC(=O)/C=C/CN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: YITSHWYHCQPJBU-VOTSOKGWSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 565.72, ALogP 3.06, HBA 7, HBD 3, PSA 116, QED 0.38
Compound (SMILES): CN1CCCC1c1nc2ccc(NC(=O)c3ccc(-c4cnccn4)cc3F)cc2[nH]1
InChIKey: LYTQYTKHHTVEKZ-UHFFFAOYSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.46, ALogP 4.18, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(CCO)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: SAQASCKESUSWCM-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 591.72, ALogP 2.89, HBA 12, HBD 2, PSA 136.22, QED 0.36
Compound (SMILES): CN(c1ccccc1)c1nc[n+](Cc2ccc(SCCSc3ccc(C[n+]4cnc(N(C)c5ccccc5)c5sccc54)cc3)cc2)c2ccsc12.[Br-].[Br-]
InChIKey: RUKRWIIRARWEDT-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 2595 nM (pChEMBL 5.590000152587891)
Descriptors: MW 755.08, ALogP 10, HBA 8, HBD 0, PSA 40.02, QED 0.07
Compound (SMILES): Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)[O-])cc45)cc3)cc2)c2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
InChIKey: OFQYFPYXXBSYCP-HKXUKFGYSA-L
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of XCT (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cc5cc(-c6nc7c(C(N)=O)cccc7[nH]6)ccc5s4)n3)cc2nn1C
InChIKey: AXVJLHNEUCXOHA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 559.66, ALogP 6.04, HBA 9, HBD 3, PSA 130.64, QED 0.23
Compound (SMILES): Cn1cc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2n1
InChIKey: AEARWYOPNFDRLM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.46, ALogP 4.02, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): Cn1ncc2c(NC34CC(C3)C4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ILOHMHQIMOGVKP-IHBYNMNLSA-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.44, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCn1c(=O)cc(C)n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XFNDYJNSXSIFOE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)[C@@H]1CCC(C3)N1.Cl
InChIKey: SGAAIKURPNIFBD-GQNCZFCYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 239.32, ALogP 2.6, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1cnn(C)c1
InChIKey: SVMFGZMHFCJDPQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 451.55, ALogP 3.43, HBA 6, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCN(C)CC4)nc(C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: WCLYSPWUHSZWOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.61, ALogP 3.97, HBA 9, HBD 1, PSA 86.72, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2cnc(Nc3c4c(cc5c3CCC5)CCC4)o2)S1(=O)=O
InChIKey: STNSOELAKWNRNX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.48, ALogP 2.03, HBA 6, HBD 1, PSA 95.75, QED 0.84
Compound (SMILES): Cc1ccc(Sc2c(C3CC3)c(=O)[nH]c(=O)n2COCc2ccccc2)c(C)c1
InChIKey: AUYLCUAXRRFSFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 408.52, ALogP 4.36, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): O=C(O)CCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: JKVMZIXWFMBWRS-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 508.76, ALogP 6.61, HBA 3, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNC[C@H](F)C3)cn2)c1
InChIKey: CPBXJSPVZIPJMX-SJORKVTESA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 using 14C decanoyl-CoA as a substrate pre incubated for 2 hrs followed by substrate addition measured after 40 mins by Trilux Microbeta reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 2.55, HBA 8, HBD 2, PSA 111.15, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1
InChIKey: PCVOMFLDOWUNTE-FPYGCLRLSA-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.31, ALogP 3.32, HBA 3, HBD 1, PSA 69.3, QED 0.64
Compound (SMILES): Cc1ncc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3C2CCOCC2)c2cc[nH]c12
InChIKey: PQWPFGHFJVFZRW-QHCPKHFHSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.5, ALogP 2.45, HBA 7, HBD 1, PSA 96.47, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)ccc1O
InChIKey: ZJNHEXIICSFZGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 395.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.52, ALogP 3.03, HBA 10, HBD 5, PSA 165.13, QED 0.16
Compound (SMILES): O=c1[nH]ncc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5cncnc54)O[C@@H]3CO[P@@](=O)(S)O[C@@H]1[C@@H]2O
InChIKey: UUFRRRQTNZPLFS-RMVKDHQSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 676.52, ALogP 0.37, HBA 18, HBD 5, PSA 237.15, QED 0.14
Compound (SMILES): CC(C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: NZYWGTQBDYYXEQ-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.42, ALogP 2.3, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2CC1CCC1
InChIKey: XTQKTGYWGJOGNR-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 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.47, ALogP 1.83, HBA 7, HBD 1, PSA 90.5, QED 0.73
Compound (SMILES): C=CC(=O)NC1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: OTPGDJGXMFMNDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 493.57, ALogP 4.96, HBA 7, HBD 3, PSA 107.53, QED 0.33
Compound (SMILES): O=C(c1cc(F)ccc1O)C1CCc2ccccc21
InChIKey: JOFGSKZCDVFFSO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.28, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1C(C)(C)CCCC1(C)C.[Na+]
InChIKey: WYDKLVCHBRAVCB-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.56, ALogP 7.4, HBA 5, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(CC2CCCO2)C(=O)CC1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: YOIZJYBNYINXMI-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 636.76, ALogP 4.36, HBA 9, HBD 3, PSA 149.4, QED 0.2
Compound (SMILES): O=S(=O)(C1CC1)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: BKNPWXUTRRXYNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.48, ALogP 2.32, HBA 5, HBD 3, PSA 106.77, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)C(C)C
InChIKey: UCLCHJWFVUTOCB-AEJSXWLSSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 258.32, ALogP -0.51, HBA 5, HBD 2, PSA 92.86, QED 0.66
Compound (SMILES): O=C(Nc1snnc1C(=O)N[C@H]1Cc2ccc(Cl)cc2C1)c1cncc(C(F)(F)F)c1
InChIKey: PTMPPBCWZYUIFB-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1011 nM (pChEMBL 6)
Descriptors: MW 467.86, ALogP 3.75, HBA 6, HBD 2, PSA 96.87, QED 0.61
Compound (SMILES): Cn1ncc2c(Nc3cccc(OC(F)F)c3)nc(NCC3(N)CC3)nc21
InChIKey: IIFPDHPHOLHJNK-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 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.38, ALogP 2.61, HBA 8, HBD 3, PSA 102.91, QED 0.58
Compound (SMILES): O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: XDBZKHPJCHZRMP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.33, ALogP 5.05, HBA 4, HBD 0, PSA 49.33, QED 0.41
Compound (SMILES): NCC1CC(=O)N(c2ccc(F)c(F)c2)C1
InChIKey: QGNPFXXHTXAAGL-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 226.23, ALogP 1.28, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): COC(C)c1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: ZRASUWPHRXLDMN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 256.28, ALogP 3.47, HBA 3, HBD 0, PSA 45.91, QED 0.84
Compound (SMILES): COc1ccncc1S(=O)(=O)/C=C/c1ncccc1Cl
InChIKey: WTHBAYDPJCWJFP-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.87
Compound (SMILES): CN(Cc1cccc(F)c1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: VOMLWCOJPBAYCX-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 363.4, ALogP 3.29, HBA 5, HBD 2, PSA 77.93, QED 0.57