lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cnnn1[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YZCUZJAFWCCPLX-BZTWYALFSA-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 547.61, ALogP 2.14, HBA 11, HBD 4, PSA 144.01, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)C5)cc4)cc32)c1
InChIKey: XADYARKXXPFKHJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 522.61, ALogP 3.84, HBA 6, HBD 3, PSA 108.36, QED 0.33
Compound (SMILES): C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cnnn3)cc2=O)c2cc(c3c(n2)OCCO3)-c2c(cnn2C)NC1=O
InChIKey: FQFRJLUJVLJEGC-GYCJOSAFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 615.05, ALogP 3.45, HBA 13, HBD 1, PSA 156.76, QED 0.32
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)COC)CC3)CC2)c1Cl
InChIKey: YFCLKFMYEUGDOO-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 422.01, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CC(=O)/C=C1\Sc2ccc(O)cc2N1Cc1cccc(Cl)c1
InChIKey: MVQAXKXNKZWOLV-IDUWFGFVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RRRFRPASPLRGPPK as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.82, ALogP 4.59, HBA 4, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(CC1c2ccccc2-c2ccccc21)NCC(O)CNCC1CCCCC1
InChIKey: RJLYBCQWDISHDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.54, ALogP 3.84, HBA 3, HBD 3, PSA 61.36, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(C)nc12
InChIKey: NSWOVWZSEKLRHL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 552.34, ALogP 6.22, HBA 6, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): CC(C)(C)CNCc1ccc2nc(Cn3cc(-c4cccc5[nH]ncc45)nn3)cn2c1
InChIKey: BZTLQYVYGOPGBS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 11.34 nM (pChEMBL 7.949999809265137)
Descriptors: MW 414.52, ALogP 3.65, HBA 7, HBD 2, PSA 88.72, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)C)cc3)nc3ccc(Cl)cc23)c1
InChIKey: OTJLWCBPTNMDHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by KINOMEscan analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.95, ALogP 5.96, HBA 6, HBD 3, PSA 82.18, QED 0.3
Compound (SMILES): CC1(COc2cccc(Nc3ncc(C(F)(F)F)c(NC4CCNCC4)n3)c2)COC1
InChIKey: LHZXMPZBADWLLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 32.14 nM (pChEMBL 7.489999771118164)
Descriptors: MW 437.47, ALogP 3.82, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/N=N/c2ccccc2)cc1.[I-]
InChIKey: RVULMFMPEJIAGU-QUABFQRHSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 326.46, ALogP 5.36, HBA 3, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: YPVDFQGJKYMNFO-HSNGWMLHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 756.71, ALogP 5.46, HBA 11, HBD 2, PSA 133.5, QED 0.1
Compound (SMILES): O=[N+]([O-])c1ccccc1N1C(=S)N=C(c2ccc(O)cc2)CC1c1ccccc1
InChIKey: MKKDREKCTHQQNM-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibition of GABA-AT (unknown origin)
Measurement: IC50 = 19230 nM (pChEMBL 4.71999979019165)
Descriptors: MW 403.46, ALogP 5.03, HBA 4, HBD 1, PSA 78.97, QED 0.38
Compound (SMILES): OCCN1CCN(c2cccc3c2ccn3Cc2ccccc2)CC1
InChIKey: XDFOCUGLUGPTBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.45, ALogP 2.8, HBA 4, HBD 1, PSA 31.64, QED 0.78
Compound (SMILES): CCn1c2ccc(CC(C)C)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: VTFDEYDPBOFOIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.64, ALogP 5.74, HBA 4, HBD 1, PSA 68.17, QED 0.35
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1cccc(F)c1)c1cc(Cl)c(O)c(Cl)c1
InChIKey: ILQGPQCBMPSKRJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 440.28, ALogP 4.48, HBA 5, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): CCOC(=O)C(Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMJLBBBCUDVXIM-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-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.46, ALogP 3.18, HBA 6, HBD 1, PSA 90.41, QED 0.76
Compound (SMILES): CCOC(=O)c1c(-n2ccnc2)nc2ccc(Br)cc2c1N1CCN(c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: XGUGFMHBMRWVHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using poly (Glu,Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo luminescent analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 679.57, ALogP 5.63, HBA 9, HBD 1, PSA 109.66, QED 0.21
Compound (SMILES): Cn1ncc2c(NCC3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCN)nc21
InChIKey: RYVTWWYTORLHCA-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 404.52, ALogP 1.79, HBA 9, HBD 3, PSA 123.22, QED 0.67
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@@H](NS(C)(=O)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXBMUZZEWGRRFH-NPZWOMMPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DJYADQXARCIBGK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human JEG-3 cell lysates assessed as inhibition of estrone E1 formation using [3H]estrone sulfate as substrate incubated for 1 hr in presence of E1S by scintillation spectrometry
Measurement: IC50 = 3398 nM (pChEMBL 5.46999979019165)
Descriptors: MW 552.67, ALogP 4.95, HBA 8, HBD 2, PSA 119.16, QED 0.28
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2)c2ccc(O)cc12
InChIKey: UOJQIPKLYOLALI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 252.27, ALogP 2.22, HBA 3, HBD 2, PSA 65.98, QED 0.73
Compound (SMILES): C[C@](O)(Cn1cnc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MWPORSUGAQSOCP-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): Cc1c(N)cncc1-c1cc(N)c2cnc(Nc3cnn(C4CC4)c3)nc2c1
InChIKey: ONQDGBWCSKPPBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 372.44, ALogP 3.44, HBA 8, HBD 3, PSA 120.56, QED 0.47
Compound (SMILES): Nn1c(S)nnc1-c1cc(-c2ccccc2)nn1Cc1ccccc1
InChIKey: MDLNQCQPKRMGCY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in uric acid level pre incubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.44, ALogP 2.86, HBA 7, HBD 2, PSA 74.55, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)n2cc(C(=O)N3CCC(N)CC3)c3cc(-c4ccc(C#N)cc4)c(-c4ccc(C)cc4)cc32)cc1
InChIKey: DMPWZUXDOSPNGF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 631.76, ALogP 5.91, HBA 7, HBD 2, PSA 138.29, QED 0.24
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccncn1
InChIKey: CRZCIXFWQLGAKM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.32, ALogP 2.36, HBA 5, HBD 1, PSA 71.01, QED 0.94
Compound (SMILES): Nc1ncc(-c2cn(C34CC(F)(C3)C4)c([C@@H](O)C(F)(F)F)n2)cc1OC(F)(F)F
InChIKey: XUOJHVFYSAMHNK-GWMXKSKGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 426.29, ALogP 3.62, HBA 6, HBD 2, PSA 86.19, QED 0.73
Compound (SMILES): C=CC(=O)NCc1ccc(-c2cc(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)c(C)c(N(CC)C3CCOCC3)c2)cc1
InChIKey: YAYRUYSECAPMPO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLlSA assay
Measurement: IC50 = 10.75 nM (pChEMBL 7.96999979019165)
Descriptors: MW 596.77, ALogP 5.28, HBA 5, HBD 3, PSA 103.53, QED 0.28
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccnc2)cc1
InChIKey: DBCSGSHMIWINQE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.31, ALogP 3.33, HBA 2, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3N3CCOCC3)ccc21
InChIKey: ANQOCNRCWIPSKE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.4, ALogP 2.18, HBA 5, HBD 1, PSA 73.38, QED 0.8
Compound (SMILES): CCCCCCCN1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: VUWPGZCTNKFYMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 478.66, ALogP 2.3, HBA 5, HBD 1, PSA 104.02, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1OC
InChIKey: MVSWQNPIRUUNDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 408.54, ALogP 3.41, HBA 4, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): CC(C)COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: WKDRWIXDNLVOON-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.45, ALogP 5.03, HBA 3, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: ISEBFQYGEPKLRU-RZTXVSJASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 501.03, ALogP 2.92, HBA 7, HBD 2, PSA 87.16, QED 0.67
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: LCEQNZWFBWECDK-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 399.48, ALogP 2.18, HBA 9, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(C)c2)[C@H]1NC(C)=O
InChIKey: FBKRVRLSRVPOKU-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.61, ALogP 4.51, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)cc4n2)OC[C@@H]2CN(C(=O)/C=C/c4nccc5c4CNCC5)CCN32)C1
InChIKey: YUKQGVQKORDZSS-QAWJSIRNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 788.27, ALogP 5.59, HBA 11, HBD 2, PSA 134.86, QED 0.19
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: KWJABVUBCJFJCX-SMICPIEHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1031.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3Cc3ccccc3)cc2)cc1
InChIKey: FWWZNWCRXJQHCP-WJOKGBTCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 534.66, ALogP 5.38, HBA 5, HBD 3, PSA 96.69, QED 0.24
Compound (SMILES): NC(=O)C1CCN(C(=O)c2cccc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)c2)CC1
InChIKey: KSQPOWDGNPXPOW-GHTZIAJQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 413.47, ALogP 2.95, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)c(O)c1)S(=O)(=O)c1ccc(N)cc1
InChIKey: KHJNJLMNPQCDRB-RPLLCQBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 541.67, ALogP 2.66, HBA 7, HBD 5, PSA 153.19, QED 0.17
Compound (SMILES): COc1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cn3)n2)c1
InChIKey: VWXKGWSCKVDDBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.33, ALogP 2.78, HBA 9, HBD 0, PSA 104.64, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4cccnc4c3)c2)cc1
InChIKey: LCBJGOZMBFXQSG-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.48, ALogP 5.24, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: QKOGMESAENVJHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLlSA assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 556.71, ALogP 5.34, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)cc2sc(-c3cc[nH]n3)nc12
InChIKey: QVRWEVXCOXKPQJ-UONOGXRCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.52, ALogP 3.14, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccccc3F)c(=O)c2cc1F
InChIKey: GLVCFIPDZYLAJV-SAPNQHFASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 544.69, ALogP 7.16, HBA 5, HBD 1, PSA 50.16, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: SOMPBPFAUOADFJ-DZAMUJKTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1457.81
Compound (SMILES): COc1ccccc1CN(C)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: QXUQQYBCRZXYCA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 375.43, ALogP 3.16, HBA 6, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): Cl.Fc1cccc(Cn2ccc3c(N[C@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: YAICHLAEWPCLLB-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.44, ALogP 4.15, HBA 4, HBD 2, PSA 41.88, QED 0.57
Compound (SMILES): CCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1cccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: DGZBFPQRAGEDNV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 694.87, ALogP 7.1, HBA 7, HBD 4, PSA 135.2, QED 0.13
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cn2)[C@H](C)C1
InChIKey: XSKMTIGVIQLGBB-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(C#N)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: JEMIKQARMFWJGE-ZLSQYAPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 2728 nM (pChEMBL 5.559999942779541)
Descriptors: MW 772.87, ALogP 6.56, HBA 12, HBD 1, PSA 163.08, QED 0.12
Compound (SMILES): O=C(O)c1ccc2c(Cl)cc(Cl)c(O)c2n1
InChIKey: CBYISCBRJOBPGP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 258.06, ALogP 2.95, HBA 3, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Cc1ccc(CNC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: ZIWXMTLLUDXGNQ-IBGZPJMESA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 344.46, ALogP 4.25, HBA 3, HBD 2, PSA 37.19, QED 0.55
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): Cc1c(-c2nnc(Nc3cccc(CNCCO)c3)o2)cccc1-c1cccc(-c2nnc(Nc3cccc(CNCCO)c3)o2)c1C
InChIKey: BHBZKHXJYVOBAD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 646.75, ALogP 5.72, HBA 12, HBD 6, PSA 166.42, QED 0.08
Compound (SMILES): Brc1ccccc1Sc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: KRMVUBGNPHLOIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.37, ALogP 4.97, HBA 6, HBD 1, PSA 50.28, QED 0.56
Compound (SMILES): O=C(Nc1ncsc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JGJNIROLOVFRDR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.29, ALogP 5.24, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): COc1cc(C(=O)c2cc(O)cc(F)c2)cc([N+](=O)[O-])c1O
InChIKey: LHCGDAFIWWCKGM-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild-type TTR (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.23, ALogP 2.38, HBA 6, HBD 2, PSA 109.9, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLGDXCDNAPAXOV-XBGUJRJSSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 4246.89
Compound (SMILES): O=C(c1ccc(Br)cc1)C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: CGIZFTJOQNQBBZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 435.15, ALogP 6.79, HBA 2, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): CCCC1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GCKWYFBGGLOCKL-SVJBANGZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 791.99, ALogP 5.88, HBA 5, HBD 3, PSA 127.92, QED 0.16
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)CC1
InChIKey: NUBLLLBJFNYYLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 503.53, ALogP 3.97, HBA 6, HBD 3, PSA 99.49, QED 0.47
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C(F)(F)F)ncc2OC)s1
InChIKey: LICBHWYZUGFSCQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 425.39, ALogP 3.59, HBA 8, HBD 1, PSA 99.12, QED 0.67
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2cccc4ccccc24)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC3=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: MUWDMGREDCVAOD-JHIDHZQHSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Binding affinity to N-terminal 6His-tagged GDP-bound Galphai1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1428.66
Compound (SMILES): Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: WXZYOKABAPSHMB-CUAXAMRHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 81.69, QED 0.38
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: CNSIUPYEQHVGRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7745 nM (pChEMBL 5.110000133514404)
Descriptors: MW 541.96, ALogP 5.45, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): Cc1ccc([C@H](NC(=O)c2cnccc2-c2ccc(C(F)(F)F)cc2)C(=O)N(C)C)cc1C(F)(F)F
InChIKey: JZGHZJHKCWUTLA-NRFANRHFSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 509.45, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c4cc(-c5c[nH]nc5C)c(Cl)cc43)C2)C1
InChIKey: PXVGTUBOPTVNMR-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.02, ALogP 5.29, HBA 6, HBD 1, PSA 84.63, QED 0.33
Compound (SMILES): Ic1cnccn1
InChIKey: OYWPFIUVDKHHGQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.99, ALogP 1.08, HBA 2, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)cc(F)c2)s1
InChIKey: UWOZCWBXEQTNFY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.4, ALogP 3.62, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: KFVWCOMHUKVKIB-LDKIVBMGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 673.69, ALogP 6.16, HBA 9, HBD 2, PSA 103.33, QED 0.24
Compound (SMILES): Clc1ccc(Cn2cc(COc3ccc(C4=NCCO4)cc3)nn2)cc1
InChIKey: WZWYFZNRKHDVOS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.82, ALogP 3.34, HBA 6, HBD 0, PSA 61.53, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)=C1c1ccc2ccccc2c1
InChIKey: ZWBUNHVWDPCICN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.41, ALogP 5.41, HBA 5, HBD 1, PSA 68.92, QED 0.3
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CC(F)(F)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: DAKXPRLLTUMBOD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 10.64 nM (pChEMBL 7.96999979019165)
Descriptors: MW 452.47, ALogP 2.41, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCCC[C@H]3CCO)cc12
InChIKey: QAMWFDLHQBKWJU-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: COLNITJAPAQHCQ-ZTDBFVETSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1678.09
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@H](c3cccc(OCCC(C)(C)O)c3)[C@H]2C)C[C@@H](O)C[C@@H]1O
InChIKey: CAWMEPRZVFXPBO-RFMAZDRGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 426.6, ALogP 5.05, HBA 4, HBD 3, PSA 69.92, QED 0.59
Compound (SMILES): Cc1cc(C)n(-c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)n1
InChIKey: DXGAPNPGJLBAIF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 342.42, ALogP 2.87, HBA 5, HBD 2, PSA 90.01, QED 0.71
Compound (SMILES): CCOc1ccc([C@H]2CC(=O)c3cc(OC)c(OC)c(OC)c32)cc1F
InChIKey: SJMNYZLHRDKIII-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at 40 uM by automated patch clamp analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.38, ALogP 3.97, HBA 5, HBD 0, PSA 53.99, QED 0.78
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNCCO)cc2Cl)cccc1-n1cccc1
InChIKey: FOTKJIKIWYYVRZ-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 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503, ALogP 4.95, HBA 7, HBD 2, PSA 92.33, QED 0.28
Compound (SMILES): Cc1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: IQDPKFXHMNEJFH-VXKWHMMOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(=O)(=O)C4CC4)CC5)c3n2)cn1
InChIKey: MSBVAOCTAUZSGY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 518.64, ALogP 3.67, HBA 8, HBD 0, PSA 93.45, QED 0.31
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(OC)cc2)C[C@H]1F
InChIKey: VMVPBIZAVRWGHU-RTBURBONSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.48, ALogP 2.96, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: VBFGYZJIKZDDLS-XODNFHPESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.98, ALogP 5.73, HBA 6, HBD 2, PSA 79.27, QED 0.29
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1ccc(C(F)(F)F)cc1
InChIKey: HTHQDAIXSDIPKO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 468.3, ALogP 5.65, HBA 4, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Cc1noc(C)c1COc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1
InChIKey: MHPRIIQRZBMZCP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 3.71, HBA 6, HBD 1, PSA 107.5, QED 0.49
Compound (SMILES): C(=C/c1cccc(-n2ccnc2)c1)\c1ccccc1
InChIKey: MANOHCSMABLLDL-MDZDMXLPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibiton of Sprague-Dawley rat testicular microsomal suspension CYP17A1 C17, 20 lyase activity using [1,2-3H]-17alpha-hydroxyprogesterone as substrate incubated for 15 mins in presence of NADPH generating system
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 246.31, ALogP 4.04, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DFGASKAICSMNPY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.69, ALogP 4.9, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): Nc1nc2cccc(-c3ccc(S(N)(=O)=O)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2[nH]1
InChIKey: VVGDNPGVZIEQAP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1; for a review, see: Meine, M.-R.; Llarrull, L. I.; Vila, A. J. Antibiotics, 2014, 3, 285-316) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 μM to 0.00063 μM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 435.45, ALogP -0.71, HBA 9, HBD 5, PSA 229.48, QED 0.27
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2ccsc2)cs1
InChIKey: IXHJTNHRSISOKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.64, ALogP 4.35, HBA 10, HBD 1, PSA 102.66, QED 0.25
Compound (SMILES): C/N=c1\nc(-c2ccc(OC)cc2)n(-c2cc(F)c(F)c(F)c2)s1
InChIKey: JXIOKIMXGLJRNE-CAPFRKAQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.35, ALogP 3.56, HBA 5, HBD 0, PSA 39.41, QED 0.68
Compound (SMILES): CCc1nc(C)ccc1OCC(=O)N1CCc2nc3n(c2C1c1ccc(Cl)cc1F)CCCC3
InChIKey: DWIGWIZFMAXRAR-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.99, ALogP 4.83, HBA 5, HBD 0, PSA 60.25, QED 0.52
Compound (SMILES): Cc1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3cc(O)ccc3sc12
InChIKey: BIFKJCBIUZNPHK-OXJNMPFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 408.57, ALogP 5.11, HBA 5, HBD 2, PSA 52.57, QED 0.59