lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: JTEXDTNZPAVSGQ-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 = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 486.61, ALogP 3.74, HBA 10, HBD 2, PSA 95.23, QED 0.41
Compound (SMILES): Cl.O=C(CN1CCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: SVSLKJXUTJMMAU-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 455.65, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CC(=O)N(c1ccc(C(F)(F)F)c(Cl)n1)N1C(=O)C(C)=C(C)C1=O
InChIKey: XKSXJTIKUAYVIH-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.71, ALogP 2.73, HBA 4, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): CCCCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: GQUYBBQZGCMIID-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.35, ALogP 4.06, HBA 5, HBD 1, PSA 92.05, QED 0.69
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1F
InChIKey: JZKUPYURCCEDDL-ULIFNZDWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 37.25 nM (pChEMBL 7.429999828338623)
Descriptors: MW 491.5, ALogP 6.26, HBA 8, HBD 0, PSA 91.08, QED 0.3
Compound (SMILES): COc1cc(C)c(Cc2cc3c([nH]c4ccccc43)c3c2OC(C)(C)C=C3)c2c1[nH]c1ccccc12
InChIKey: UVSDZDRMNYKHPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 18.58 nM (pChEMBL 7.730000019073486)
Descriptors: MW 472.59, ALogP 8.05, HBA 2, HBD 2, PSA 50.04, QED 0.27
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)c(F)c1
InChIKey: NEMDFGMRHWMYFW-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.4, ALogP 3.68, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CCCCCCCCCCn1nc(C(=O)NO)cc1-c1ccc(F)cc1
InChIKey: GDPJTYAWVACRLF-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.46, ALogP 4.95, HBA 4, HBD 2, PSA 67.15, QED 0.34
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2
InChIKey: JHULSUDSBNZWAW-AERCQKQUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 554.05, ALogP 6.01, HBA 8, HBD 0, PSA 90.96, QED 0.25
Compound (SMILES): CCOC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIKey: PPCMKJVCMSTCBQ-RNJXMRFFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.43, ALogP 1.3, HBA 6, HBD 1, PSA 29.54, QED 0.61
Compound (SMILES): Cc1cccc(Cn2cc(COc3ccc(/C=N/NC(N)=S)cc3)nn2)c1
InChIKey: RCZUPULOSLYNSX-UFFVCSGVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of His-tagged human tyrosinase expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.48, ALogP 2.38, HBA 6, HBD 2, PSA 90.35, QED 0.37
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)N3CCCC3)cc2)CC1.[I-]
InChIKey: SGBUWBODAIMRCS-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.47, ALogP 2.6, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)NC4CCN(C)CC4)CC3)c(n1)N2
InChIKey: YWILRIPPYUJHMX-MYTJMTPISA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 549.68, ALogP 3.09, HBA 9, HBD 4, PSA 129.74, QED 0.42
Compound (SMILES): O=c1cc(O)cc(CCCOc2ccccc2)[nH]1
InChIKey: SYQWWRYBSNBUJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 245.28, ALogP 2.09, HBA 3, HBD 2, PSA 62.32, QED 0.79
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: DACJMPASLFHHOI-CBLJQSSYSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.44, ALogP 1.92, HBA 9, HBD 3, PSA 118.46, QED 0.44
Compound (SMILES): O=C(c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CC(COc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)C1
InChIKey: WXPDLMCIWWALOY-DYSCKZRXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 836.99, ALogP 5.9, HBA 10, HBD 5, PSA 164.66, QED 0.07
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(-c4ccccc4C)c3n1)CN(C)CC2
InChIKey: GIUPNNYQGJHSJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.52, ALogP 3.41, HBA 8, HBD 2, PSA 98.3, QED 0.5
Compound (SMILES): CC(C)Oc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: DWXGHJWZSVTGFV-ZSOIEALJSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 268.32, ALogP 3.29, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=C(CN1CCN(c2cc(=O)[nH]c3c(-c4ccccc4)cccc23)CC1)Nc1ccc(F)cc1
InChIKey: ZKFQTXUWJLQONN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by FRET based assay
Measurement: IC50 = 38.76 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.52, ALogP 4.09, HBA 4, HBD 2, PSA 68.44, QED 0.47
Compound (SMILES): CNCCN(C)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: RBGMBSVJJFHIDX-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.52, ALogP 2.16, HBA 11, HBD 3, PSA 124.02, QED 0.36
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)cc12
InChIKey: BGUDGLJGUSDQRX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 449.53, ALogP 4.87, HBA 4, HBD 1, PSA 87.82, QED 0.41
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4c(c3)OCO4)nn2)cc1F
InChIKey: YILMBCAVVIBYJY-SQQLFYIASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 370.36, ALogP 2.92, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): CC(C)n1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(-c4cc(-c5cnn(C)c5)cnc4N)c(F)c3)nccc21
InChIKey: QRXBXCDTVFXBIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 563.61, ALogP 6.71, HBA 8, HBD 2, PSA 103.65, QED 0.23
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc(F)c(Cl)c4)s3)cc2)S1
InChIKey: BXVIPJPRUJIANT-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 506.99, ALogP 5.2, HBA 8, HBD 2, PSA 101.05, QED 0.27
Compound (SMILES): CC(=O)N[C@]1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CC1(C)C
InChIKey: LNEHOBMDKKUHHQ-DHMIZTNRSA-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 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): c1ccc2c(Nc3ccncc3)cncc2c1
InChIKey: FLAHEXULHVZYHT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha2A-adrenoceptor
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): COc1cc2nc(C)[nH]c(=O)c2cc1S(=O)(=O)Nc1ccc(N2C[C@H](C)C[C@@H](C)C2)nc1
InChIKey: HKFMBSVPKLXEOO-ZIAGYGMSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 457.56, ALogP 2.92, HBA 7, HBD 2, PSA 117.28, QED 0.6
Compound (SMILES): CN(CCO)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: CXXFVAFXWAXTJN-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.48, ALogP 1.93, HBA 11, HBD 3, PSA 132.22, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21
InChIKey: GWSGPHYWISIFNF-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 = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 416.52, ALogP 3.35, HBA 4, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): c1ccc(CCCN2C[C@H]3CC[C@@H](C2)N3c2ccccc2)cc1
InChIKey: XNBXGBXWXWXZDU-OYRHEFFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 124.13 nM (pChEMBL 6.909999847412109)
Descriptors: MW 306.45, ALogP 3.97, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1c(C(=O)N2CCCC2)cnn1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIKey: MTBDGLBGDIJDAH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full length human PDE10A incubated for 1 hr by topcount Scintillation plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.46, ALogP 3.22, HBA 7, HBD 1, PSA 97.42, QED 0.55
Compound (SMILES): N#Cc1cnn2c(Nc3ccn(CCN4CCCC4)n3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: MICXRBIIGGFFMT-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.54, ALogP 2.96, HBA 12, HBD 2, PSA 129.81, QED 0.34
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(Oc5ccc(NCCCCCF)cc5)CC4)nn3)CC2)cc1Cl
InChIKey: IQQTZHFXSLWIAA-FBSWEULCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 115.58 nM (pChEMBL 6.940000057220459)
Descriptors: MW 635.18, ALogP 6.72, HBA 8, HBD 2, PSA 112.4, QED 0.2
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CCC2CCOCC2)c(C)c1
InChIKey: XXTQNUUFXVHHHD-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.49, ALogP 3.61, HBA 7, HBD 1, PSA 70.31, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: NTTGFTUKOBCOFP-UEOLRSCXSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 1939.18
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cc(NC2CCNCC2)ccc1O
InChIKey: FUQSFUCFPAYUFT-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.54, ALogP 4.9, HBA 4, HBD 3, PSA 47.53, QED 0.52
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OC(=O)C(C)(C)C
InChIKey: MXAQFFKLNMZRSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged human PARP1 incubated for 30 mins by chemiluminescence based UV/visible spectrophotometric analysis
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.3, ALogP 4.05, HBA 5, HBD 2, PSA 107.3, QED 0.46
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2cccc(F)c2)C1=O)NO
InChIKey: FDHMBAWJZOHTFF-GXDHUFHOSA-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 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.37, ALogP 2.42, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): C(=C\c1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)\c1cccnc1
InChIKey: IRRBAPIISLLWFV-ARJAWSKDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 15.33 nM (pChEMBL 7.809999942779541)
Descriptors: MW 410.48, ALogP 4.39, HBA 5, HBD 1, PSA 63.27, QED 0.54
Compound (SMILES): O=C(NCC(O)CO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: BMKBWXXWSNGFRE-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 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.44, ALogP 3.52, HBA 5, HBD 4, PSA 94.48, QED 0.43
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4c(c3)OCCO4)nn2)cc1F
InChIKey: PQMMFBFLZQUWKY-QVNYQEOOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 18.45 nM (pChEMBL 7.730000019073486)
Descriptors: MW 384.39, ALogP 2.96, HBA 6, HBD 1, PSA 61.2, QED 0.73
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1Br
InChIKey: LRWNROGQNHTRNL-ULIFNZDWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 19.73 nM (pChEMBL 7.710000038146973)
Descriptors: MW 552.4, ALogP 6.88, HBA 8, HBD 0, PSA 91.08, QED 0.24
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(C(=O)C2CC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1
InChIKey: WGCKPVXJMKYCFT-LBIBYGOESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 706.84, ALogP 4.24, HBA 9, HBD 5, PSA 161.06, QED 0.07
Compound (SMILES): CN1CCN(C(=O)Cc2cccc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)c2)CC1
InChIKey: YAHZXGTZUPPXIG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.53, ALogP 1.62, HBA 9, HBD 2, PSA 135.41, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: RIEBZGXWONXNSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.55, ALogP 2.56, HBA 6, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: OJHIQJCLEWLRBD-NQLQXFKLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 4330.88
Compound (SMILES): Cc1c(Nc2cc(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)ccn2)cccc1C(=O)NCCO
InChIKey: AOPHWJNNPYWXAA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.44, ALogP 5.48, HBA 4, HBD 3, PSA 74.25, QED 0.38
Compound (SMILES): N=C(NCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: LOQFOZRLPPGNQV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: P67578
Assay: Binding affinity to Staphylococcus aureus MetRS expressed in Escherichia coli BL21(DE3) cells assessed as dissociation constant in presence of 1 mM ATP by ITC analysis
Measurement: Kd = 0.452 nM (pChEMBL 9.350000381469727)
Descriptors: MW 477.4, ALogP 3.4, HBA 4, HBD 10, PSA 167.58, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SMXXGDKPPGHBSW-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 807.33, ALogP 8.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2)cc1
InChIKey: RYYSFLYMIIWLMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.41, ALogP 3.65, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)Cc3ccccc3)CN2C1=O
InChIKey: CFAHIOAXVOKBCK-WEROJUEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1224.43
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CCC(F)(F)CC5)nc4c3)cc12)c1cccc(F)c1
InChIKey: OOIVYQBPYYARKP-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 574.61, ALogP 6.28, HBA 6, HBD 2, PSA 93.32, QED 0.25
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(CC(=O)N2CCOCC2)cc1
InChIKey: GSAGFJHOOYZFGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 461.48, ALogP 1.71, HBA 9, HBD 2, PSA 141.4, QED 0.44
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCS(=O)(=O)CC1)CC2
InChIKey: YWPWAHHZQJCKLE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.54, ALogP 3.15, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(COc4c(F)cccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: YWHGEAGRPZDJFS-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 534.91, ALogP 4.45, HBA 6, HBD 2, PSA 109.84, QED 0.33
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)OCc2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: ZDADXSAHQCZXET-WQIRDMQWSA-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 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 603.52, ALogP 5.31, HBA 7, HBD 0, PSA 91.37, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIKey: HQHVOOQRALQLFX-PTNGSMBKSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 360.37, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: JSOZTMWHGUBHJJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 873.25, ALogP 3.18, HBA 14, HBD 3, PSA 216.26, QED 0.09
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: RUEWBYJHKZNJTH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 743.95, ALogP 2.52, HBA 8, HBD 6, PSA 162.16, QED 0.1
Compound (SMILES): CN(CCN1CCOCC1)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: UURMQSPTAPHRBI-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.58, ALogP 2.27, HBA 12, HBD 2, PSA 124.46, QED 0.35
Compound (SMILES): Cn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZIIFDOAWIVJDPA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 1.1, HBA 6, HBD 3, PSA 100.5, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: XDLGBDKJODSVNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.64, ALogP 4.11, HBA 7, HBD 2, PSA 104.11, QED 0.38
Compound (SMILES): O=c1ccc2c(N3CCC4(CC3)CC(CP(=O)(O)O)C4)ncnc2[nH]1
InChIKey: QQJRXFHPYPIKCE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 18.94 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.34, ALogP 1.49, HBA 5, HBD 3, PSA 119.41, QED 0.71
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)Nc2nccc(C(N)=O)n2)s1.O=C(O)C(F)(F)F
InChIKey: LGYWVHKJNSVIFP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.62, ALogP 3.55, HBA 8, HBD 2, PSA 132.86, QED 0.36
Compound (SMILES): NC(=S)N/N=C/c1ccc(OCc2cn(Cc3ccc(F)cc3)nn2)cc1
InChIKey: ZWEKXFBOENHSJM-ZVBGSRNCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of His-tagged human tyrosinase expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.44, ALogP 2.21, HBA 6, HBD 2, PSA 90.35, QED 0.37
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: HHFIKDPPZHCKER-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 887.28, ALogP 3.57, HBA 14, HBD 3, PSA 216.26, QED 0.08
Compound (SMILES): CCCCCCCCCCn1nc(C(=O)NO)cc1-c1ccc(OC)cc1
InChIKey: VPTJDXBTWYUQHY-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.5, ALogP 4.82, HBA 5, HBD 2, PSA 76.38, QED 0.32
Compound (SMILES): CN1CCN(Cc2cn(-c3cccc(C(=O)NCCCCCCCn4cc(-c5cccnc5)nn4)c3)nn2)CC1
InChIKey: YSSMXFVTTLWJGR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 542.69, ALogP 3.05, HBA 10, HBD 1, PSA 109.89, QED 0.26
Compound (SMILES): CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
InChIKey: RHPNSCBSKKTHPG-UHADKVPGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction expressed in HEK293 cells by HTRF method
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1887.24
Compound (SMILES): O=C(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIKey: PRUZALDZCYGOSW-KRWDZBQOSA-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 381.39, ALogP 2.01, HBA 4, HBD 5, PSA 131.52, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CC3CCC2C3)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: LILMGDHNUAKBHW-OCQMGLTQSA-N
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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.66, ALogP 1.62, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: GFIRCBLJLBAPRI-BKFCSZODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1238.47
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)C3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: GBPOLIAUQKQMND-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.74, ALogP 6.03, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIKey: ULWDROLIWUHWAE-JZHBTDALSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 638.74, ALogP 3.12, HBA 7, HBD 4, PSA 151.93, QED 0.18
Compound (SMILES): O=C(OC1CCCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: JAZSDMLXXIDKIJ-VPQXEIKNSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.65
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1
InChIKey: PFSBCTJHGXMEMF-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.5, ALogP 3.79, HBA 7, HBD 2, PSA 101.38, QED 0.5
Compound (SMILES): CCCCCCCCCCn1nc(C(=O)NO)cc1-c1ccc(Cl)cc1
InChIKey: RDNGZXTZTOVOOF-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.92, ALogP 5.46, HBA 4, HBD 2, PSA 67.15, QED 0.31
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: KDZIESJUFYBJGD-LLVKDONJSA-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 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.36, ALogP 2.01, HBA 6, HBD 2, PSA 81.59, QED 0.62
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)F
InChIKey: DQHFRXVTKLGOJM-UKSUMOQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to Estrogen receptor in human MCF7 cells assessed as inhibition constant incubated for 24 hrs in presence of [3H]-estradiol by scintillation counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 686.66, ALogP 7.17, HBA 4, HBD 2, PSA 57.36, QED 0.17
Compound (SMILES): COc1cc(C)ccc1NC(=O)[C@H](C)c1ccccc1C(C)C
InChIKey: UTUNUYANTULZRZ-OAHLLOKOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 311.43, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cn1cc(-c2cncc(-c3ccnc4nc[nH]c34)c2)c(C(F)(F)F)n1
InChIKey: ZQLRQOMWKSGOBT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.3, ALogP 3.44, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(N[C@@H](CC)CO)nc3c(C(C)C)cnn23)cc1
InChIKey: GYHRPYWPGXCVOY-INIZCTEOSA-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 = 18.23 nM (pChEMBL 7.739999771118164)
Descriptors: MW 425.54, ALogP 3.39, HBA 8, HBD 4, PSA 116.47, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cc(F)ccc4F)c3c2)COc2ccccc21
InChIKey: HWTDYDRWMVOEJO-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): Cc1cnc2nc1Nc1cccc(c1)COC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: PRWDSNKICPQLKZ-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 501.63, ALogP 5.35, HBA 8, HBD 2, PSA 80.77, QED 0.46
Compound (SMILES): CN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CNC(=O)c4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)s3)c2)CC1
InChIKey: XNSANJJVAXXKMK-FMZWIXTRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 786.95, ALogP 5.84, HBA 10, HBD 6, PSA 164.22, QED 0.07
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIKey: UVNGYTKKQOPSOC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 73.42 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.47, ALogP 3.01, HBA 5, HBD 1, PSA 78.53, QED 0.66
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1Cl)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AYKQXBORIBUYFH-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.9, ALogP 3.49, HBA 9, HBD 2, PSA 124.74, QED 0.48
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C2CCCC2)c(=O)n3C2CCCC2)c(C)c1
InChIKey: RIINOZOVUUXHFK-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 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 406.53, ALogP 5.49, HBA 6, HBD 1, PSA 61.08, QED 0.61
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: RXNNVMXDYOSEDL-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.42, ALogP 4.3, HBA 3, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3ccc4c(c3)OCO4)n2)nn1C
InChIKey: HWLBWROSXNPWEJ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.49, ALogP 2.17, HBA 9, HBD 2, PSA 106.43, QED 0.58
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: XXDJSCKEZVECTM-DRVJNONPSA-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 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 527.52, ALogP 3.64, HBA 7, HBD 0, PSA 116.05, QED 0.23
Compound (SMILES): CCC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JDLRDSVOOPYACB-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 378.45, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.72
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-n2cc(CCN3C(=O)C4C=CC=CC4C3=O)nn2)cc1
InChIKey: ACLXEQPOWXKWHV-KXTRFFEISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal 6xHis-tagged recombinant MMP-13 (104 to 274 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 pLys S cells using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate measured every 1 min for 30 mins by DTNB based absorbance assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 562.61, ALogP 0.93, HBA 9, HBD 3, PSA 163.59, QED 0.19
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5cncn5)c4)CC3)cc2)cc1OC
InChIKey: OYMDMMQFMIOLTM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 684.75, ALogP 6.28, HBA 10, HBD 2, PSA 140.82, QED 0.17
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCNC(=O)c3cc4cnccc4[nH]3)CC1)c1nnc(C)n1-2
InChIKey: KDQRDBUPLHFYBU-MHZLTWQESA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 655.23, ALogP 6.12, HBA 8, HBD 2, PSA 121.16, QED 0.22
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FCJFDVCBTQVEHC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 579.63, ALogP 7.55, HBA 5, HBD 2, PSA 88.16, QED 0.21