lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cccc(CNC(=O)c2ccc(S(=O)(=O)F)cc2)c1
InChIKey: PVHXILSPGUYKEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.4, ALogP 0.92, HBA 5, HBD 2, PSA 123.4, QED 0.76
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1cnn2S(C)(=O)=O
InChIKey: XRHJGQDNJQEZCK-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(O)CCOCC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: UASIXSVOYQPQOK-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.44, ALogP 1.37, HBA 8, HBD 2, PSA 101.32, QED 0.7
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: AAJJDOFESDDARD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCCCO)c(C)c1C2=O
InChIKey: KRCYNJLXFKTFPF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 342.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.31, ALogP 1.16, HBA 7, HBD 2, PSA 122.64, QED 0.67
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZIEUPBLVTJNVLT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.48, ALogP 4.91, HBA 4, HBD 2, PSA 91.27, QED 0.36
Compound (SMILES): Clc1ccc2c(c1)C(c1c[nH]cn1)CCO2
InChIKey: SQHLEIJKAVOGDJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 64.64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 234.69, ALogP 2.98, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cc(Cn2cnc3cnc(Cl)nc32)ccc1F
InChIKey: XAXUOYUSJIUJHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 331.74, ALogP 2.79, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CC(C)OC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: YOGYPEWXUXTNRO-BTSRZBPPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.5, ALogP 3.43, HBA 4, HBD 2, PSA 65.56, QED 0.78
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)cc2Br)cccc1-c1ccccc1
InChIKey: UZHXDDLNINBZMH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 717.73, ALogP 6.35, HBA 6, HBD 1, PSA 96.18, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Cc2cc[nH]n2)n1
InChIKey: RHGXUTKVXGAWFR-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 377.47, ALogP 1.05, HBA 7, HBD 1, PSA 101.07, QED 0.83
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(Cc2ccccn2)c2nccc(Cl)c12
InChIKey: MELOAGVUSXPWOJ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.88, ALogP 3.13, HBA 9, HBD 3, PSA 144.35, QED 0.45
Compound (SMILES): CCC(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: AEGPDSCMFYYZLW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.34, ALogP 2.25, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cc(Cn2cnc3c(Cl)ncnc32)ccc1F
InChIKey: RVYNZDFXTZHHFU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 331.74, ALogP 2.79, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ncn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: ZKZAHEFDCQHMOH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 406.45, ALogP 3.58, HBA 6, HBD 1, PSA 77.11, QED 0.45
Compound (SMILES): CN(CCN1CCCC1)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: XCSRELPJCASBSJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.58, ALogP 3.03, HBA 11, HBD 2, PSA 115.23, QED 0.37
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: YKBVSHBBFUNEQL-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 24.02 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.58, ALogP 4.87, HBA 7, HBD 3, PSA 128.88, QED 0.18
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: GVSMKBCUYVZPPA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of forskolin-reduced cAMP production incubated for 30 mins by cAMP-Glo assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 335.29, ALogP 3.6, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1nnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)c1C
InChIKey: CWJHZRRIZVYWAA-FXSWLTOZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 546.67, ALogP 2.32, HBA 7, HBD 3, PSA 143.44, QED 0.4
Compound (SMILES): O=C(c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1)N1CCOCC1
InChIKey: KIKBJVZRNXJDDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.45, ALogP 4.91, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1
InChIKey: YHIQOPJTDUKVBC-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-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.52, ALogP 2.95, HBA 9, HBD 3, PSA 148.53, QED 0.54
Compound (SMILES): COCc1cccc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)c1
InChIKey: FHPSOTJKCUSZQC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 399.37, ALogP 5.11, HBA 5, HBD 0, PSA 48.65, QED 0.47
Compound (SMILES): CCCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: PWXBVIXAWDBXOM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 266.3, ALogP 0.76, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cccnn1
InChIKey: IYLLPHYSXPBRAY-ZLNRFVROSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 473.53, ALogP 0.86, HBA 6, HBD 3, PSA 138.51, QED 0.44
Compound (SMILES): CNc1nc(Cl)nc2c(C)[nH]nc12
InChIKey: VTSIEWHGNUJVTJ-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of YTHDC1 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 197.63, ALogP 1.36, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)no2)C1
InChIKey: RHKRERRVUNUNCU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.57, ALogP 6.03, HBA 5, HBD 1, PSA 71.26, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)c1
InChIKey: FNNXFWFUGVEFBJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 439.47, ALogP 6.11, HBA 4, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): CC(C)Oc1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: RQBWENKOIMKWER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 16.47 nM (pChEMBL 7.78000020980835)
Descriptors: MW 502.6, ALogP 3.86, HBA 11, HBD 2, PSA 114.11, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(Cl)c(c1)OC/C=C\CN2
InChIKey: MODGHJYWFVZJPD-ARJAWSKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 373.84, ALogP 3.37, HBA 6, HBD 3, PSA 88.17, QED 0.7
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(COc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: HVJCERHSOGESPO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.93, ALogP 4.18, HBA 6, HBD 2, PSA 109.84, QED 0.36
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CCC(C)C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: IHZPRIAIJQSUAF-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 415.44, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): CNS(=O)(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: RHLQESVKCJRFMO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 521.6, ALogP 1.53, HBA 9, HBD 3, PSA 135.81, QED 0.28
Compound (SMILES): O=C(OC1COC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZLAVBRHRUPGPDJ-XEUUEJNQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.49, ALogP 2.42, HBA 5, HBD 2, PSA 74.79, QED 0.76
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NC3CC3)cc1C2=O
InChIKey: OGUZAWFVAJXKOY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 398.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.31, ALogP 1.71, HBA 6, HBD 1, PSA 89.27, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cccs4)ncnc32)cc1
InChIKey: ZGQVGBIOCZBGDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 361.43, ALogP 3.73, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccc(OC)cc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: XLDVAERYHASIFG-UHFFFAOYSA-N
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
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 978.01, ALogP 12.44, HBA 11, HBD 2, PSA 158.89, QED 0.05
Compound (SMILES): Cc1ccccc1C(=O)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: NMZNILVHSBKCQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.56, ALogP 5.12, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: CJQYSYNGPPQQJW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.52, ALogP 4.87, HBA 5, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(N3CCNCC3)c2)cn1
InChIKey: XZWGQOPSCIYJJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 682.72, ALogP 6.03, HBA 11, HBD 2, PSA 132.34, QED 0.2
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2OC)cc1
InChIKey: WRCJYLMMBJKPMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 21330 nM (pChEMBL 4.670000076293945)
Descriptors: MW 442.52, ALogP 4.78, HBA 5, HBD 2, PSA 72.58, QED 0.42
Compound (SMILES): O=C[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)OCc1ccccc1
InChIKey: XXWDDQJFYNJUCB-LASHMREHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.5, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): COc1ccc(NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(C#N)Cc2ccc(Cl)cc2)c(Cl)c1
InChIKey: NJHXVAHRUHQGKT-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 540.45, ALogP 4.5, HBA 6, HBD 2, PSA 97.7, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: IPUGZPARCBDSBC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 895.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 212.25, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3cccnc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XVVNSMJZMSLLSA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 773.87, ALogP 7.62, HBA 11, HBD 3, PSA 181.68, QED 0.08
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1nc(C3CC3)ccc21
InChIKey: AKJCIHGJNOTCCV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.35, ALogP 2.54, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)c1cccn1Cc1ccc(F)cc1
InChIKey: VXFFYUHCHSZSQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.36, ALogP 3.61, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc(Br)cc1
InChIKey: CHUNIVGJJZPJMX-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.42, ALogP 4.64, HBA 5, HBD 1, PSA 85.67, QED 0.25
Compound (SMILES): CC(C)(O)c1cc2nn([C@H]3CC[C@H](CN4CCC5(CC4)CC(CNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: IWOVTMLUFGDAGD-OBYWWQMUSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 868.96, ALogP 6.67, HBA 11, HBD 4, PSA 178.86, QED 0.13
Compound (SMILES): Cc1c(Nc2cc(Cc3ccccc3)ccn2)cccc1C(=O)NCCO
InChIKey: RRDLESZCTQVWFE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.45, ALogP 3.45, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(O)cc1
InChIKey: JSQANPXZGIRGAG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 271.27, ALogP 1.96, HBA 4, HBD 3, PSA 81, QED 0.73
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)c2cc(O[C@H]3CC[C@@](C)(C(=O)O)CC3)c(F)cc2OC(F)F)CCC1
InChIKey: BKTMWHLDXLRCLI-NJQJBFSZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 580.64, ALogP 5.29, HBA 5, HBD 3, PSA 113.96, QED 0.35
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(O[C@@H]3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: OVYIYNNLJLEXCW-GOSISDBHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 9.99 nM (pChEMBL 8)
Descriptors: MW 437.55, ALogP 3.34, HBA 8, HBD 3, PSA 105.47, QED 0.5
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: OJIXCTWYAARPLN-MLZIFKSBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1103.11
Compound (SMILES): CCc1cccc(C)c1N(C(=O)C1CC1)C1CCN(CCc2ccccc2)CC1
InChIKey: WLTIHHIKASBSEF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.57, ALogP 5.01, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O)C(C)(C)C
InChIKey: YPYLDNOCIFYPAS-ZJPYXAASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 466.97, ALogP 0.37, HBA 5, HBD 4, PSA 141.83, QED 0.46
Compound (SMILES): CNC(=O)Cc1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1
InChIKey: WYFVBIIGZRZTMC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 610.64, ALogP 5.52, HBA 8, HBD 3, PSA 125.97, QED 0.2
Compound (SMILES): CC(C)(O)Cc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: GIBPVPPHNFRNBI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.44, ALogP 3.23, HBA 7, HBD 3, PSA 98.27, QED 0.62
Compound (SMILES): CC(Cl)C(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: OWRCHUPGWMCPME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 350.21, ALogP 3.09, HBA 5, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(Cc2cccnc2)CC1
InChIKey: AJMXYHSPJCQLFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 473.67, ALogP 4.48, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: PLKLZBIBPKCLHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 430.6, ALogP 3.92, HBA 4, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): Cc1nc2c(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)ccc(-c3ccc(OC(C)C)cc3)c2o1
InChIKey: YESUKOBOZFHNEP-FGZHOGPDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.55, ALogP 5.76, HBA 7, HBD 0, PSA 90.58, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: XWQPUZATHISAHQ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.39, ALogP 3.92, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1SC1=NS(=O)(=O)c2ccccc21
InChIKey: FPOUPKUQIVVQHP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Allosteric activation at human liver pyruvate kinase
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.39, ALogP 2.71, HBA 5, HBD 0, PSA 72.8, QED 0.79
Compound (SMILES): Cc1ncc(-c2cc(-c3ccc(S(=O)(=O)NCC(C)(C)O)cc3C)cnc2N)o1
InChIKey: WQCHPILKAPPVBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P13Kdelta (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): CCO/N=C1\c2ccccc2-c2nc(C#N)c(C#N)nc21
InChIKey: VKVAJBRQGBRHIK-XSFVSMFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Affinity Biochemical interaction: (enzymatic assay (cleavage of fluorogenic Ub-AMC substrate)) EUB0002564a USP8
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 275.27, ALogP 1.99, HBA 6, HBD 0, PSA 94.95, QED 0.67
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2[nH]1
InChIKey: APQUIKJRSHEWBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.41, ALogP 3.66, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIKey: FNPXSUSJSLWSLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.87, ALogP 5.58, HBA 4, HBD 1, PSA 59.3, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\CC(=O)N(CCCCCCC(=O)NO)C2=O)cc1
InChIKey: JZKDRFIQFIEUQU-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.41, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): COc1cc(CO)ccc1Cn1cnc2nc(N)nc(NC(C)C)c21
InChIKey: NMCXFKIQYSSVRE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 2565 nM (pChEMBL 5.590000152587891)
Descriptors: MW 342.4, ALogP 1.78, HBA 8, HBD 3, PSA 111.11, QED 0.63
Compound (SMILES): COc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC(C)C)c(n1)N2
InChIKey: RIFZMWFVFITGGN-PLNGDYQASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.43, ALogP 2.73, HBA 7, HBD 3, PSA 97.4, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)CCF
InChIKey: WUHIPFMRMCQKEY-VYCPFJESSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 517.57, ALogP 3.24, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3[N+](=O)[O-])ncc21
InChIKey: DXESCAFENSEZKK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 3.5, HBA 7, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccccc2S(C)(=O)=O)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: ZGEDDIWFJBJBBX-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.51, ALogP 2.44, HBA 8, HBD 1, PSA 106, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(OC(C)C)cc2)ccc1N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]1C[C@H]1c1ccncn1
InChIKey: NEMIBMXOVGMLLD-NTMFSWBNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 504.63, ALogP 4.44, HBA 7, HBD 1, PSA 99.8, QED 0.41
Compound (SMILES): COc1cc(C(F)F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: HTQIIQCGUKSBOB-WQMNMMTGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.68, ALogP 5.5, HBA 5, HBD 3, PSA 113.96, QED 0.34
Compound (SMILES): COc1cc(C2CCNC2)c(OC)cc1Br
InChIKey: BSXIERMNSJEFOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 286.17, ALogP 2.54, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1nccs1)OC2
InChIKey: QYYLTFGFQMATFE-MKVSTSQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 1893 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.57, ALogP 2.86, HBA 7, HBD 2, PSA 88.88, QED 0.55
Compound (SMILES): CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(Cc2ccccc2)nn1
InChIKey: CVCDUVOUMONHJI-LTXXGDHTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 608.74, ALogP 3.3, HBA 7, HBD 3, PSA 143.44, QED 0.25
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2ccncc2)c2nccc(Cl)c12
InChIKey: YZARAALKGRVLJW-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Cl)cc3)S2)cc1
InChIKey: LTSODXWAHMBJBB-NTEUORMPSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 393.88, ALogP 2.88, HBA 5, HBD 2, PSA 101.62, QED 0.78
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: KIZCESWOQMCQAK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CCNC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIKey: SYLYHYHISZAXAN-IRQHZKEJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 650.21, ALogP 6.6, HBA 8, HBD 2, PSA 114.16, QED 0.17
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(=O)CCCCCCCCNC(=O)COc1ccc(C2CCC(=O)NC2=O)cc1
InChIKey: TVCUEWZCGMZLHG-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Binding affinity to mouse PD-L1 assessed as dissociation constant incubated for 15 mins by MST assay
Measurement: Kd = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 777.96, ALogP 6.3, HBA 9, HBD 4, PSA 156.98, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc4c(-c5ccc(F)nc5)cn(C)c4c3)ccc2C)cn1
InChIKey: FGZXWPKRERFVJH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 5.69, HBA 5, HBD 2, PSA 88.91, QED 0.24
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)CC1
InChIKey: PDAQJTIYUGIXEI-NVNXTCNLSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.44, ALogP 0.84, HBA 5, HBD 2, PSA 98.4, QED 0.78
Compound (SMILES): COC(=O)N(c1cccc(OC)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: YGBDTXFCCLOAQQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.48, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ncc3ccncc32)ccc1F
InChIKey: UXBXBZKCNJEIRO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 296.31, ALogP 2.74, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): O=C(NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O)c1c[nH]nn1
InChIKey: JJFBWLRWGLOERD-ONERCXAPSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.49, ALogP -2.2, HBA 11, HBD 6, PSA 254.08, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2cccc(C(F)(F)F)c2)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: OBLLAYREGVFBEJ-RMIUNXKHSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 650.67, ALogP 1.41, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)OC2CCC2)c(Cl)c1
InChIKey: SDOAHAHNOIWMLN-GBZTTYCOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 523.48, ALogP 4.94, HBA 5, HBD 0, PSA 72.91, QED 0.4
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1
InChIKey: ITSHDBZOYHUWAY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS primed human differentiated THP-M cells derived PMA induced THP-1 cells assessed as inhibition of IL-1 beta level preincubated with compound for 24 hrs followed by LPS stimulation for 3 hrs and further incubated with ATP for 1 hr by ELISA method
Measurement: IC50 = 15230 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.5, ALogP 2.4, HBA 5, HBD 1, PSA 100.62, QED 0.77
Compound (SMILES): CC1(Cn2nc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)COC1
InChIKey: KAHGOBLSDYZEBZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 554.53, ALogP 3.44, HBA 8, HBD 2, PSA 128.36, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2c(Br)cccc21
InChIKey: NKBDIULPQYZWHJ-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 331.17, ALogP 3.68, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]c(C)c(C)c34)CC2)c1
InChIKey: ZOJJLNGGZSQITE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.45, ALogP 3.9, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NCc2ccccc2Sc2ccccc2CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC1=O
InChIKey: OBGURUTWWNDKOD-KCHLEUMXSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of CFTR (unknown origin)
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 660.85, ALogP 1.85, HBA 8, HBD 9, PSA 207.48, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(F)cc1
InChIKey: LNHTTZWPBXACSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 13260 nM (pChEMBL 4.880000114440918)
Descriptors: MW 273.27, ALogP 1.63, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@H](C)O
InChIKey: VWKPODSFIQAREM-YKIHEFEISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 1.061 nM (pChEMBL 8.970000267028809)
Descriptors: MW 3986.42
Compound (SMILES): O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1c[nH]c2ccccc12
InChIKey: USIJXQVFAPPWAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.72, HBA 4, HBD 2, PSA 91.27, QED 0.49