lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: WKXYVRVPZHUFLW-LSCVHKIXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)CC(N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-VFRRUGBOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of influenza A virus H1N1 neuraminidase H274Y mutant
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: AHNNFTAEMSULEU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 14.77 nM (pChEMBL 7.829999923706055)
Descriptors: MW 361.47, ALogP 3.3, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): Cc1cnc(-c2cccnc2NCc2ccc(F)cc2O)nc1
InChIKey: QCJANTAYZITGBQ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) assessed as time-resolved luminescence by QRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(-c2cccc(C(=O)O)c2)cc1.Cl
InChIKey: SECWTKVFZVHQKS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 147.13 nM (pChEMBL 6.829999923706055)
Descriptors: MW 348.41, ALogP 3.16, HBA 5, HBD 3, PSA 115.12, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc(O)c2)c1=O
InChIKey: VZMYBKUBNJJYQD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 310.31, ALogP 0.19, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2nc(Cc3ccc(Cl)c(Cl)c3)no2)cc1
InChIKey: DALMPAIVTSRLSJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.73, ALogP 6.6, HBA 5, HBD 0, PSA 56.22, QED 0.31
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: DRSRRDKSUKJTGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 710.24, ALogP 5.9, HBA 8, HBD 3, PSA 121.25, QED 0.11
Compound (SMILES): COc1ccc(C2(NCCc3scc(Cc4cnc(C)nc4N)c3C)COC2)cc1
InChIKey: XFELZKVXQDCAFH-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incubated for 30 mins followed by pyruvate addition by microplate reader analysis
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.57, ALogP 3.39, HBA 7, HBD 2, PSA 82.29, QED 0.58
Compound (SMILES): CCCOC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: SSMFUXFMRDLBDG-SFTDATJTSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to Influenza A virus recombinant 6 his tagged N-terminal domain of PA endonuclease assessed as dissociation constant by surface plasma resonance analysis
Measurement: Kd = 56.02 nM (pChEMBL 7.25)
Descriptors: MW 511.96, ALogP 4.47, HBA 7, HBD 4, PSA 127.53, QED 0.28
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccsc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIKey: OYKAQKLJBYMZSV-VLLPDFJVSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 624.72, ALogP -0.28, HBA 17, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c([N+](=O)[O-])c[nH]c12
InChIKey: QQOBKTBWXCGTQF-GBXLZTKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 530.58, ALogP 3.14, HBA 7, HBD 4, PSA 140.96, QED 0.29
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: NQHCZTHBPKJWBK-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.84, ALogP 4.23, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CS(=O)(=O)c1sc(-c2cccc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: KVBRHUQRAWRYAI-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.39, ALogP 2.92, HBA 5, HBD 1, PSA 78.16, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCC(=O)NO)nc(-c2cccnc2)n1
InChIKey: MMYNUUFRKFXUSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 494.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.46, ALogP 2.87, HBA 7, HBD 3, PSA 103.27, QED 0.29
Compound (SMILES): O=C1C(Cl)=C[C@H](O)[C@H](O)[C@@]12CCc1cc(O)cc(Cl)c1O2
InChIKey: YGQPAQJQVNMXAE-LEWSCRJBSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.15, ALogP 1.54, HBA 5, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): O=C(NCC1CC1)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: MAUFEXSTVADNGY-CHQNGUEUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 615.77, ALogP 2.94, HBA 6, HBD 3, PSA 120.08, QED 0.44
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(F)cc3)c(=O)n12
InChIKey: RIQAIADIDVQLEC-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 328.35, ALogP 1.82, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: CTWUXLPDTJVXKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 392.45, ALogP 4.23, HBA 5, HBD 2, PSA 76.49, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1
InChIKey: MOHPPFRGEVZIHW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.45, ALogP 4.25, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccc(F)cc2)o1
InChIKey: CDDMMYDETYHJCC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 560.59, ALogP 4.22, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
InChIKey: DWXBUBHALRMVNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-Trp as substrate incubated for 1 hr
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 575.42, ALogP 4.3, HBA 10, HBD 4, PSA 150.45, QED 0.07
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C
InChIKey: FELISMCMXIVCLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.57, ALogP 4.83, HBA 8, HBD 3, PSA 130.64, QED 0.3
Compound (SMILES): N#Cc1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCCC4)cc3)cc2)cc1
InChIKey: IODRDZAFIARVTJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 441.58, ALogP 6.22, HBA 5, HBD 1, PSA 57.52, QED 0.38
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIKey: AHFNASODICHIRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.23, ALogP 2.98, HBA 9, HBD 2, PSA 155, QED 0.34
Compound (SMILES): COC(=O)C1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C2CC3CC(C2)CC1C3
InChIKey: YGVLUDLFNRZMNT-NVMNQCDNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3291 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.54, ALogP 3.08, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12
InChIKey: UAAJSGJPVLEYEG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 409.54, ALogP 3.14, HBA 8, HBD 3, PSA 102.91, QED 0.49
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: OEMBYSUFEIJUEQ-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 565.97, ALogP 5.23, HBA 9, HBD 1, PSA 116.82, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(CCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: BRDPHINFPGIYCP-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 417.48, ALogP 1.77, HBA 7, HBD 2, PSA 105.84, QED 0.4
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1c1ccccn1
InChIKey: BNTWIFVBKRBRBC-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells incubated with compound for 24 hrs followed by transferred into SHH-Light2 cells cellular incubated for 48 hrs by Renilla/Firefly luciferase reporter assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.5, ALogP 3.25, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=C(NCC1CC1)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
InChIKey: RTBMEBXPDNVACK-DTXPUJKBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.75, ALogP 1.79, HBA 7, HBD 3, PSA 129.31, QED 0.43
Compound (SMILES): C#CCN(CCCn1c(=O)n(CCC)c(=O)c2c1nc1cc(OC)ccn12)C(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: RQOWCEJQEPFCBG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3AR preincubated for 4 hrs followed by [3H]PSB-11 addition and measured after 0.5 hrs
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.59, ALogP 2.05, HBA 10, HBD 0, PSA 124.98, QED 0.22
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: UGNYHTRDBISTGJ-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CNc1ncc2cc(-c3cc(C(F)(F)F)ccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: HWGFCLUXIWWFKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length NanoLuc fused SIK2 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.84, ALogP 3.91, HBA 6, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(O)c4)nc32)cc1
InChIKey: XZWMYPDAEREVNO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.43, ALogP 0.98, HBA 8, HBD 3, PSA 161.03, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIKey: JSNQJZJCKAFSHT-XHTGAUGHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1746.47
Compound (SMILES): CC(=O)Nc1ccc2nc(N(CCc3ccc(O)c(Cl)c3)C(C)=O)sc2c1
InChIKey: YXVTUEKCWZEWDX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of 17beta-HSD10 (unknown origin) expressed in HEK293 cells using (-)-CHANA probe as substrate assessed as decrease in fluorescence intensity of CHANK production preincubated for 20 hrs followed by probe addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 403.89, ALogP 4.21, HBA 5, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: JQRDCBXZBZUMBC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 353.47, ALogP 2.86, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): Brc1cccc(Cn2ccc3c(N[C@H]4CCNC4)nc4ccccc4c32)c1.Cl
InChIKey: IKKHJXMXNJDIMO-LMOVPXPDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.34, ALogP 4.77, HBA 4, HBD 2, PSA 41.88, QED 0.5
Compound (SMILES): CN1CCC(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)C[C@@H]2O)CC1
InChIKey: UTZIAHGWTWIGPY-VKJFTORMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 438.54, ALogP 0.94, HBA 9, HBD 3, PSA 127.12, QED 0.55
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3cccc(O)c3)cc12
InChIKey: XMEPCGHGLWNLNM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 330.39, ALogP 3.97, HBA 4, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3cccc(OS(N)(=O)=O)c3)o2)cc(C)c1O
InChIKey: UROCEDZROONHGN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as substrate incubated for 1 hr followed by substrate addition measured after 40 mins in presence of E1 by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.07, QED 0.66
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(OCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WAQRRCILZPBZTQ-UUFPENSBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1088.28
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN2CCN(CCN3CCOCC3)CC2)cc1
InChIKey: UKZIYDYXMBZUJE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.77, ALogP 4.07, HBA 9, HBD 1, PSA 75.68, QED 0.32
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N(CCCO)C4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: WVSAPZUAESNDAY-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.56, ALogP -1, HBA 12, HBD 5, PSA 176.81, QED 0.27
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)nc(NCC3(N)CCCC3)nc21
InChIKey: UXNDLIKPTXMIKD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.43, ALogP 3.69, HBA 8, HBD 3, PSA 102.91, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC[C@@H](N)C4)c23)c1
InChIKey: GCHHHYMKNXQPDG-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 318.38, ALogP 2.42, HBA 5, HBD 2, PSA 94.62, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccccc3)c2)cc1
InChIKey: FVYMUXRPHIGZCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.48, ALogP 4.02, HBA 4, HBD 1, PSA 82.16, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: MQBKMJDHDWGSHL-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 3367.85
Compound (SMILES): O=C1NC(NCc2nc3ccccc3s2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VNRLVGZOAVIXDU-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 3.52, HBA 7, HBD 2, PSA 79.27, QED 0.52
Compound (SMILES): CCn1c(=O)c2c(n(Cc3nnc(-c4ccc(F)c(O)c4F)s3)c1=O)CCC2
InChIKey: HLYZPKMJHWVWNH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.41, ALogP 2.07, HBA 8, HBD 1, PSA 90.01, QED 0.72
Compound (SMILES): Cc1csc2c(N[C@@H](C)CNC3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: MZKBXHDUUHTVIB-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 514.5, ALogP 4.55, HBA 7, HBD 2, PSA 87.22, QED 0.48
Compound (SMILES): Cn1ncc2c(Nc3cccc(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: ZBCRQWDNSPMVRR-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.37, ALogP 2.15, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): O=C(CCCc1ccc(I)s1)Nc1ccc(O)cc1
InChIKey: NMYQEIGIHWROOE-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 desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.24, ALogP 4.02, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CC5(CNC5)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BTVPTMWTKQPMRW-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.49, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCc1ccccc1
InChIKey: UWNWCUALJXIMDJ-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 desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 385.27, ALogP 3.99, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MQRHLOPPMRFMKM-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.38, ALogP 3.24, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: RFUUPJRQECZTSB-LBPRGKRZSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.47, ALogP 1.05, HBA 8, HBD 5, PSA 180.4, QED 0.31
Compound (SMILES): CN(C)c1c(NC(=O)C(=O)O)cc(C#N)cc1NC(=O)C(=O)O
InChIKey: NTBJTMDSFHECRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 320.26, ALogP -0.33, HBA 6, HBD 4, PSA 159.83, QED 0.55
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(Cl)cc2)=C1C
InChIKey: NJZYULFVGAQGQX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.35, ALogP 4.97, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: UGSYHPNOTPGEAF-OCKHKDLRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.55, HBA 3, HBD 3, PSA 69.28, QED 0.72
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(Cl)c2Cl)c1
InChIKey: PIWMEOCINIZLKN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 318.59, ALogP 3.9, HBA 2, HBD 0, PSA 36.17, QED 0.49
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)cc1
InChIKey: QHBVULBXUWAWHN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.37, ALogP 4.57, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): CCOc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: JIWUIVCROGZYMF-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 2.62, HBA 6, HBD 1, PSA 91.84, QED 0.66
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C(=O)[C@H]([C@@H](C)CC)NC1=O.[Na+]
InChIKey: UKEGTELWGRRNOA-QLNLKLJCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro incubated for 4 hrs
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 820.95, ALogP -1.02, HBA 13, HBD 9, PSA 305.18, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ULECAFJCVWFHSA-VMPITWQZSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity toC-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.42, ALogP 2.46, HBA 5, HBD 0, PSA 71.58, QED 0.66
Compound (SMILES): C=CCOc1ccc(CCN(CC=C)Cc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: SQZPZTDAWBWATG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.59, ALogP 6.07, HBA 4, HBD 0, PSA 30.93, QED 0.28
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)NO)nc1)c1ccccc1
InChIKey: CVBCVVCMLWNQKF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CN(C)c1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: ZSTCAYOJKSVFQN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 242.26, ALogP 2.22, HBA 4, HBD 0, PSA 52.81, QED 0.81
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(C)O)n1
InChIKey: RBTVHFPPQWRMEB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.47, ALogP 1.6, HBA 8, HBD 2, PSA 118.81, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(Br)cc1
InChIKey: YHAHAJQNAXDRQP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 612.49, ALogP 4, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: QKVOBTHWPHZLET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 340.87 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.03, ALogP 5.39, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): CC1(Nc2nc(N)nc3cc(-c4cc[nH]n4)ccc23)CC1
InChIKey: KNPJIDCHCYGPIK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 280.34, ALogP 2.57, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-RWAHBOCMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]UR-MK299 from human Y1 receptor expressed in human SK-N-MC cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): Cn1c(=O)ccn(Cc2coc(-c3cccc(O)c3)n2)c1=O
InChIKey: QVAKECGPKYOKIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCC(=O)O)cc4)cc23)c1
InChIKey: JTXLCBPHQQFFNS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.48, ALogP 4.59, HBA 4, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCc1cccc(C(F)(F)F)c1
InChIKey: FNAZQUMHXDGESK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.51, ALogP 4.49, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JAPWBQCQUOSIEM-CXQPBAHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 551.55, ALogP -0.81, HBA 13, HBD 1, PSA 208.73, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cncc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: LWSHJIDSLYHZGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 415.37, ALogP 3.82, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CCCOc1ccc2c(C)cc(=S)oc2c1OCCC
InChIKey: VSRJCSLKWFOAFC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTChI as substrate
Measurement: IC50 = 17020 nM (pChEMBL 4.769999980926514)
Descriptors: MW 292.4, ALogP 5.05, HBA 4, HBD 0, PSA 31.6, QED 0.7
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCCOc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: JOEZCLJLASAPKY-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 484.47, ALogP 1.58, HBA 7, HBD 6, PSA 201.13, QED 0.15
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cccn1-c1ccccc1
InChIKey: GCIXFKDHTNXJOB-ZHZULCJRSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 371.4, ALogP 3.98, HBA 4, HBD 1, PSA 74.9, QED 0.71
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)c2cc3ccccc3n12
InChIKey: MKJSDVDQZUEYJR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.43, ALogP 2.45, HBA 8, HBD 1, PSA 98.59, QED 0.5
Compound (SMILES): COc1cc(C(=O)NO)ccc1CN1CCCc2cccnc21
InChIKey: FMTLWMFHXZBAOY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 313.36, ALogP 2.16, HBA 5, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: CXYYGFDDZXMUHZ-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 514.5, ALogP 4.25, HBA 7, HBD 1, PSA 78.43, QED 0.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1C1CCCC1
InChIKey: BQOVFHDJHUGBES-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 549.68, ALogP 2.95, HBA 9, HBD 1, PSA 103.37, QED 0.56
Compound (SMILES): CCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)cc1
InChIKey: JDHLVLVHORLDII-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 694.87, ALogP 7.1, HBA 7, HBD 4, PSA 135.2, QED 0.13
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](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)[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: CXNJMEKHRWATCZ-OVPWUKCKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1702.06
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1
InChIKey: WXHQOFUVNDONAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to yeast GAL4 DNA-binding domain fused human RORgammaT measured after 24 hrs by cellular luciferase based assay
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 473.02, ALogP 4.97, HBA 6, HBD 2, PSA 83.98, QED 0.39
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(OC)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: WMTNEKMSBYLPGA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 476.56, ALogP 2.15, HBA 9, HBD 5, PSA 146.73, QED 0.16
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1ccc(Br)cc1
InChIKey: OCQGVQNZFLPPRL-AWQFTUOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.29, ALogP 4.36, HBA 5, HBD 2, PSA 58.86, QED 0.4
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: SNUMNATTXKTJQD-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 578.91, ALogP 4.21, HBA 8, HBD 2, PSA 134.13, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: BBJLZNHEYIHTCB-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.47, ALogP 6.13, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: WQRPONOBJRBTQQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.6, ALogP 2.7, HBA 9, HBD 4, PSA 158.19, QED 0.2