lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MBRUMIFTJHGTSG-WTWYFMHPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 2785 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1628.94
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: GTJLJBOZHHXLMT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 450.33, ALogP 5.62, HBA 6, HBD 0, PSA 57.24, QED 0.35
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3F)c2C)ccc1CNCCC(N)=O
InChIKey: WXQKKBBFLVUFKZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-I/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 393.46, ALogP 3.84, HBA 4, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): O=C(/C=C/c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O)N1CCCCC1
InChIKey: QAEJXAWFXAEYFS-NNMZAIBHSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 365.43, ALogP 4, HBA 4, HBD 3, PSA 81, QED 0.57
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(-n2ccc3cnccc32)c2cc[nH]c2n1
InChIKey: OAGPBVSRZRPYJN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.5, ALogP 3.89, HBA 8, HBD 2, PSA 93.12, QED 0.43
Compound (SMILES): O=c1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)cc2n1[C@H](c1ccc(-c3ccnc(CO)c3F)[nH]1)CC2
InChIKey: JYAYTTBATXVKFQ-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 521.92, ALogP 3.84, HBA 8, HBD 2, PSA 114.51, QED 0.36
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: WKPOTXYGXPWOOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor assessed as stimulation of [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 575.71, ALogP 4.2, HBA 7, HBD 0, PSA 86.71, QED 0.29
Compound (SMILES): O=C(CCl)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIKey: WYPDBGPPRCSYIH-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.66, ALogP 4.5, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CN(Cc1cccs1)C(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: QOTCXAAPBLFELK-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.43, ALogP 4.44, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3[nH]cc(C)c23)c(=O)[nH]1
InChIKey: HRLWHAZOOOTTFP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 455.52, ALogP 3.56, HBA 4, HBD 4, PSA 115.54, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: WLVQCHYMOUACFK-IZZDOVSWSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.43, ALogP 5.71, HBA 2, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): O=S1(=O)NC=Nc2ccc(N3CCCC3)cc21
InChIKey: MNXWUHBOEXIINE-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 251.31, ALogP 1.24, HBA 4, HBD 1, PSA 61.77, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3cc(-c4ccccc4)nn3Cc3ccccc3)o2)cc1
InChIKey: NRIORGHZAAUFOQ-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 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 469.53, ALogP 5.85, HBA 8, HBD 0, PSA 99.88, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: ZUZFVYVJGFIGPH-UNMCSNQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.54, ALogP 3.95, HBA 3, HBD 3, PSA 64.6, QED 0.61
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(C(=O)NCC(=O)O)cc2)cc(C)c1O
InChIKey: HAQBCXZXJAJSDA-FPYGCLRLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.37, ALogP 2.72, HBA 4, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): COc1c(N)c(F)cc(C(=O)NC2CCC(=O)NC2=O)c1F
InChIKey: AJJIOMGESOLWQL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 313.26, ALogP 0.09, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(Cl)cc4)n3)nc2)o1
InChIKey: ZZOMYJFITHDCJY-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 389.75, ALogP 3.42, HBA 8, HBD 0, PSA 95.41, QED 0.52
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC3CC3)cc2)cc1.Cl
InChIKey: QTSQNJXRBAPQAR-YYEJWEJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.6, ALogP 4.79, HBA 5, HBD 1, PSA 77.68, QED 0.46
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2nnsc2NC(=O)c2cccc(Cl)c2)c1
InChIKey: YOIQQIMUGICMQI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 416.89, ALogP 4.48, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NN)CC1
InChIKey: USNJKALGQPZSGK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 96.46 nM (pChEMBL 7.019999980926514)
Descriptors: MW 508.02, ALogP 4.66, HBA 6, HBD 2, PSA 86.05, QED 0.29
Compound (SMILES): CCCCNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(N(C)C(=O)Cc2cccc(OC)c2)CCC3)c1
InChIKey: FHMMSWVMGKTXDU-NBVRZTHBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 619.78, ALogP 5.51, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1Cl.Cl
InChIKey: SCVQOJHXEPKHLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): C=CC(C)(C)C(OCCCCCO)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: XJYKAMHJEHHASG-MUPYBJATSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.52, ALogP 4.06, HBA 8, HBD 3, PSA 113.1, QED 0.21
Compound (SMILES): COCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIKey: HETNKTFSCIEHQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.33, ALogP 1.75, HBA 9, HBD 1, PSA 116.94, QED 0.59
Compound (SMILES): Cc1cccc(CCCCC(c2ccc(F)cc2)c2c[nH]cn2)c1
InChIKey: AMRKPOMUXKVILC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.43, ALogP 5.4, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): Cc1cc([C@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl
InChIKey: KYHUARFFBDLROH-OALUTQOASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of human S1P1 expressed in human HeLa cells incubated for 20 mins by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.99, ALogP 6.31, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccc(C(C)C)c2)cc1
InChIKey: SZSCJDJUPLDAJE-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 306.41, ALogP 5.06, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cn(C)c3cnc(NC(C)=O)cc23)n1
InChIKey: UHJPSFDAARAJFA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.42, ALogP 2.39, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): CC(C)c1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: KLPVPWBMPRIPEC-OXEJHQDISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 527.67, ALogP 4.36, HBA 5, HBD 4, PSA 97.82, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2Cl)cccc1-c1ccccc1
InChIKey: YCHPIMKSTJPEFJ-PXMSFUJDSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of GST-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) interaction by HTRF binding assay relative to control
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 849.5, ALogP 7.66, HBA 8, HBD 4, PSA 144.82, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIKey: WWCXDXOWVZCXRB-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 534.54, ALogP 0.76, HBA 11, HBD 4, PSA 165.48, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NCCc3ccccc3)c2)cc1OC
InChIKey: ZKGQZXUDHXQQFW-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.44, ALogP 4.34, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccc(C(=O)N4CCN(C)C(=O)C4)cc3NC2=O)CCO1
InChIKey: NVDUQWAKJWIVCS-WKRVVKTRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 608.7, ALogP 2.37, HBA 7, HBD 2, PSA 123.65, QED 0.44
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: VKFGBURRHISYFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 516.66, ALogP 5.5, HBA 4, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)/C=C/C(=O)c3ccccc3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: SVOBFVUBHRQGSD-BUHFOSPRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 562.7 nM (pChEMBL 6.25)
Descriptors: MW 480.57, ALogP 5.03, HBA 7, HBD 2, PSA 101.8, QED 0.26
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)c(O)c2)n1
InChIKey: LRJXHGILPIXDQG-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.5, ALogP 3.71, HBA 6, HBD 2, PSA 74.69, QED 0.81
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(C4CC4)C3)n2)sn1
InChIKey: FJLUYTVEVSZLJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 301.42, ALogP 3.14, HBA 6, HBD 1, PSA 53.94, QED 0.94
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3ncc(C4=CCCCC4)c3n2)cn1
InChIKey: CWRWQGJNKRAUOX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2507 nM (pChEMBL 5.599999904632568)
Descriptors: MW 530.66, ALogP 4.94, HBA 9, HBD 3, PSA 130.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
InChIKey: MAXKPZPRKNUOLS-DRRXZNNHSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.39, ALogP 1.94, HBA 10, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): COCCN/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NJIFUWSWEVVKQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 573.51, ALogP 4.09, HBA 4, HBD 2, PSA 121.74, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(=O)(=O)C2CC2)cc1
InChIKey: ACSLUKLYVOXJIW-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 552.55, ALogP 5.1, HBA 5, HBD 2, PSA 105.33, QED 0.28
Compound (SMILES): [2H]C([2H])([2H])n1nnc2c3cc(cc21)CO[C@@H]1CCC[C@H]1NC(=O)c1cnc2c(NC)cc(nn12)N3
InChIKey: SXYCXSLUFMWJMT-ZLPYKLTMSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human PBMC cells assessed as IFNalpha induced p-STAT5 level
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.48, ALogP 1.98, HBA 10, HBD 3, PSA 123.29, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3Cl)c3c[nH]c4ncnc2c34)CC1
InChIKey: KMDJOCGBOYTSBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 513.99, ALogP 5.17, HBA 7, HBD 2, PSA 98.74, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(F)cc1)c1ccc(F)cc1Cl
InChIKey: FDYVLEPJDMTFOY-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 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.23, ALogP 6.31, HBA 2, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): O=C(NCCF)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZXEPKQJRLMUNPH-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 415.51, ALogP 2.91, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1cc(C(C)C(=O)O)ccc1-c1cccc(C(=O)O)c1
InChIKey: BDBAODVEMMNMJD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 284.31, ALogP 3.55, HBA 2, HBD 2, PSA 74.6, QED 0.9
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[n-]c(=O)c4ccccc43)ccc2F)CC1=O.[Na+]
InChIKey: HBKQJEOJZXXHOE-UHFFFAOYSA-M
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): CN1CCN(CCNS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)CC1
InChIKey: XPHAMDMFVOLWFT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 485.64, ALogP 2.59, HBA 7, HBD 2, PSA 94.64, QED 0.51
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: HBXRELUSGULZTA-GMQQYTKMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 621.76, ALogP 1.16, HBA 7, HBD 6, PSA 214.56, QED 0.08
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(Cl)cc1
InChIKey: NFVPITQKNOQEIK-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 IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.03, ALogP 3.89, HBA 9, HBD 3, PSA 155.39, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)C3CCCCC3)c(O)ccc12
InChIKey: MQMKLDNZGHRIKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 301.34, ALogP 3.33, HBA 4, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): O=c1cc(-c2ccccc2)ccn1-c1cccc(CN[C@H]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: PNGGDJQCOFAGPU-RRPNLBNLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 489.62, ALogP 5.89, HBA 5, HBD 3, PSA 74.74, QED 0.27
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cc(Cl)cc(Cl)c2)c1C1CC1
InChIKey: LXILVSZTPDNLOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.36, ALogP 5.05, HBA 5, HBD 1, PSA 64.09, QED 0.51
Compound (SMILES): O=C(NCc1cn2cc(CNC3(c4ccccc4)COC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: IEDGFSXHVRUOSK-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 480.53, ALogP 2.29, HBA 8, HBD 2, PSA 102.03, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O
InChIKey: FGGLTQXADBTWFS-JJVPJVQDSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1763.06
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cc3)nc(NCC3(N)CC3)nc21
InChIKey: FSDRXLROHCVHEM-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 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.82, ALogP 2.66, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CC(=O)/C=C1\Sc2ccc(O)cc2N1Cc1ccccc1
InChIKey: FTZBKRUJACNIDE-MFOYZWKCSA-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 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.38, ALogP 3.93, HBA 4, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3cccc([N+](=O)[O-])c3)cc21
InChIKey: GFSZOVSFQAAPIO-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 538.59, ALogP 3.66, HBA 7, HBD 2, PSA 126.28, QED 0.17
Compound (SMILES): NC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1Cl
InChIKey: DMOUHLFECGLYQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.79, ALogP 3.72, HBA 5, HBD 3, PSA 92.93, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1
InChIKey: CVJOFOIFYVZHMF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 566.71, ALogP 6.85, HBA 8, HBD 1, PSA 108.03, QED 0.23
Compound (SMILES): CN(Cc1ccncc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: ARYFSCXKDOCZCZ-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 346.39, ALogP 2.54, HBA 6, HBD 2, PSA 90.82, QED 0.58
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@H]3CC[C@H](O)CC3)s2)cn1
InChIKey: GWWZPEIYBYYUHD-HAQNSBGRSA-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 511.94, ALogP 4.49, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): COc1cc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c(I)c(OC)c1
InChIKey: UKUSAVVKIPUKGW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 480.3, ALogP 2.38, HBA 4, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccc(Cl)cc3)ccc2n1)c1cc(=O)c2ccccc2o1
InChIKey: NXHPFZCKPWNUCH-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.93, ALogP 4.31, HBA 6, HBD 2, PSA 88.64, QED 0.37
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@](O)(C#CC2CC2)[C@H]1O
InChIKey: ROSUSDOWZHLRHL-PEFNEFTPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 557.95, ALogP 0.63, HBA 11, HBD 5, PSA 203.14, QED 0.15
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: WOQAFLAIHZHVOL-WCBJTDJXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 471.48, ALogP 0.46, HBA 5, HBD 3, PSA 131.4, QED 0.52
Compound (SMILES): COc1cc(F)cc(NC(=O)c2cccc(-c3cnc4[nH]c(=O)n(C)c4c3)c2)c1
InChIKey: GZYNQJKATKXEPW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.39, ALogP 3.33, HBA 5, HBD 2, PSA 89.01, QED 0.56
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N[C@H]1CC[C@H](O)CC1)CCCC2)c1cccnc1
InChIKey: MMLSVCZRWKOLHZ-SHTZXODSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 399.52, ALogP 3.31, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CCCCCCOc1ccc(OCC(=O)Cn2nnc(CCC(=O)O)n2)cc1
InChIKey: KMPUSKXQZPYLMW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.44, ALogP 2.3, HBA 8, HBD 1, PSA 116.43, QED 0.49
Compound (SMILES): CCC(=O)Nc1cc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N1CCOCC1
InChIKey: REFKUWHCLXYGSY-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 591.69, ALogP 5.7, HBA 9, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): NCCCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: RZKVYHGPYCYXHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.21, ALogP 1.69, HBA 7, HBD 5, PSA 150.69, QED 0.16
Compound (SMILES): CC1(C)OB(C(CC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c2cccc(Cl)c2)OC1(C)C
InChIKey: LDXMZOMDZGUUTO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 530.87
Compound (SMILES): O=C(C1CC1)N1CC(=O)N(c2ccccc2Cl)c2cc(C(F)(F)F)ccc21
InChIKey: BBKNLRCQELAPIY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 394.78, ALogP 4.78, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#Cc1ccccc1)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: ZCJAOBZWEYMXKI-WKOLOUIMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 574.64, ALogP 2.63, HBA 4, HBD 3, PSA 107.61, QED 0.45
Compound (SMILES): Cn1c(Br)cc[n+]1C
InChIKey: FJXDSYCGPUWXNR-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 176.04, ALogP 0.61, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): OC1(CNCc2ccc3nc(Cn4cc(-c5ccc(Cl)c6[nH]ncc56)nn4)cn3c2)CCC1
InChIKey: HPMZSOANCUHYLH-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 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.95, ALogP 3.18, HBA 8, HBD 3, PSA 108.95, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)cc1
InChIKey: LAKUGUCGXZVQEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2694 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): COc1cccc2c1CCC(c1ccncc1)C2=O
InChIKey: XDHNSZMLXTYEFM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Spague-Dawley rat testicular microsome CYP17 using progesterone as substrate preincubated for 5 mins followed by enzyme addition measured after 20 mins in presence of NADPH
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 253.3, ALogP 3, HBA 3, HBD 0, PSA 39.19, QED 0.83
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCCC3)CC4)nc2N1C1CCCC1
InChIKey: HHZMJLZHVLBSKE-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 533.68, ALogP 3.72, HBA 8, HBD 1, PSA 94.14, QED 0.58
Compound (SMILES): CCOC(=O)c1nc(NCCc2cccs2)c2c(CC)noc2n1
InChIKey: MAWAOPROLDGVRT-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.41, ALogP 3.07, HBA 8, HBD 1, PSA 90.14, QED 0.66
Compound (SMILES): C=CC(=O)N1CCc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cc(C#N)cc3C)c2C1
InChIKey: CNHCKKJIZCQNBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.5, ALogP 4.44, HBA 7, HBD 1, PSA 114.93, QED 0.57
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)c(Cl)c2)c(OCCCC(F)(F)F)c1
InChIKey: SBMKAQSBKOMZAI-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 747, ALogP 8.78, HBA 7, HBD 2, PSA 122.68, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccccc1[N+](=O)[O-]
InChIKey: OKWTZAAKFJIMME-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 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 441.45, ALogP 3.4, HBA 7, HBD 1, PSA 112.06, QED 0.27
Compound (SMILES): Fc1ccc2c(C3=CCCNC3)n[nH]c2c1
InChIKey: MCDJXGIMPBFVQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 217.25, ALogP 2.08, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccn4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: UKGDKPYMCBWLNI-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.53, ALogP 2.8, HBA 10, HBD 2, PSA 150.38, QED 0.38
Compound (SMILES): C/C=C/Cc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: BLYWHFTVWVWKCE-QJRLLOQJSA-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 349.43, ALogP 4.14, HBA 2, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)c(Cl)c2)no1
InChIKey: DZNGVLSPFNBMMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 565.07, ALogP 6.04, HBA 7, HBD 3, PSA 117.54, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(F)ccn4)nn3)s2)cc1
InChIKey: SPOVIZHNRNHFJO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 196.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 458.5, ALogP 2.26, HBA 9, HBD 1, PSA 119.73, QED 0.47
Compound (SMILES): COc1ncccc1-c1cnc2ccc(N3CC[C@@H](N(C)C(=O)OC(C)C)C3)nn12
InChIKey: FOKSAIBZRRENOA-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 410.48, ALogP 2.86, HBA 8, HBD 0, PSA 85.09, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)no1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: NJYFJGCLWPTRMT-SWLSCSKDSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.37, ALogP 3.56, HBA 5, HBD 1, PSA 84.15, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)CN(Cc2ccc3ccccc3c2)Cc2ccco2)c1
InChIKey: NXQNKTPFQHNZQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.48, ALogP 5.38, HBA 3, HBD 1, PSA 45.48, QED 0.47
Compound (SMILES): CC1CCCCN1C(=O)c1ccc2cnc(NC3CCOCC3)cc2n1
InChIKey: WVMFWANPQHICCF-UHFFFAOYSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.45, ALogP 3.24, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(N)=O)ccc4OC)cc32)c1
InChIKey: DPABQWXVKAWCPJ-RVDMUPIBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 563.68, ALogP 4.08, HBA 6, HBD 2, PSA 128.03, QED 0.36
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](O)C2)s1
InChIKey: VZPADPWXORWKQU-QWRGUYRKSA-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 479.92, ALogP 3.65, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): NCCCc1cccc(OCC2CCCCC2)c1
InChIKey: IPQJGLPIYPNWKY-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine microsomes assessed as reduction on 11-cis-retinol production incubated for 1 hr by HPLC analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 247.38, ALogP 3.54, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NCCN)C1
InChIKey: JBIRKBCOCTWOTC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 522.05, ALogP 4.35, HBA 6, HBD 2, PSA 86.05, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at human Norepinephrine transporter assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67