lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)O)c(OC)c2)cn1
InChIKey: CSZAJEXPQFERTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.42, ALogP 3.62, HBA 7, HBD 1, PSA 91.4, QED 0.54
Compound (SMILES): CCn1c(C(Cc2ccc(F)cc2)n2ccnc2)c(C)c2ccccc21
InChIKey: HSFGRRKKXPLVLX-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 = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.44, ALogP 5.14, HBA 3, HBD 0, PSA 22.75, QED 0.49
Compound (SMILES): COc1ccccc1Nc1nccc(-c2cc3c(c(OC)c2)C(=O)N(CC(F)(F)F)CC3)n1
InChIKey: BLKWRIPLUIFDRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.44, ALogP 4.47, HBA 6, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1cc(F)cc(C(F)(F)F)c1
InChIKey: MWONCAIXAUYFMU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.29, ALogP 5.79, HBA 4, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccncc1
InChIKey: QVGBAICIOWMKNJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.32, ALogP 2.57, HBA 3, HBD 1, PSA 55.98, QED 0.84
Compound (SMILES): CN(C)CCCOc1ccc(CNc2ccc(Oc3ccc(C#N)cc3)cc2)cc1
InChIKey: AEGPNZQOOSAOPT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 401.51, ALogP 5.29, HBA 5, HBD 1, PSA 57.52, QED 0.47
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: ATPDNNBNFGQAQC-OHAKLNMTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human PANC-1 cells assessed as reduction in phosphorylation of ERK 1/2 level incubated for 3 hrs
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 599.66, ALogP 5.31, HBA 7, HBD 2, PSA 73.75, QED 0.3
Compound (SMILES): CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C\[C@H](C)C[C@@H]1CC[C@@H](OCCCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nn2)[C@H](OC)C1
InChIKey: ZTXMWXWZYOHCDZ-KRPGYTETSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1782.19
Compound (SMILES): OC1(CNCc2ccc3nc(Cn4cc(-c5ccc(F)c6[nH]ncc56)nn4)cn3c2)CCC1
InChIKey: PJXCZORDUPYNMX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 446.49, ALogP 2.66, HBA 8, HBD 3, PSA 108.95, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(CC(F)(F)F)cc1
InChIKey: HBFUXVZBDLJWNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 657.68, ALogP 3.69, HBA 12, HBD 1, PSA 141.66, QED 0.22
Compound (SMILES): O=c1[nH]cnc2c(Sc3cccc(P(=O)([O-])[O-])c3)c[nH]c12.[Na+].[Na+]
InChIKey: IJLMRPCRDZRZGS-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 5627 nM (pChEMBL 5.25)
Descriptors: MW 323.27, ALogP 1.21, HBA 4, HBD 4, PSA 119.07, QED 0.54
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: SJQNYIHEDXAVGS-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP 3.26, HBA 8, HBD 2, PSA 136.06, QED 0.43
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: RLFXMQLZZDXAGE-KRWDZBQOSA-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 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.88, ALogP 3.87, HBA 7, HBD 3, PSA 93.68, QED 0.46
Compound (SMILES): Cc1oc2ncn(CCCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: FNJWUZKBMCSZGL-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-terminal GST-tagged human DNMT3L (160 to 387 residues) co-expressed in baculovirus infected Sf9 cells assessed as DNA methylation using DNA oligonucleotide IDT-01 as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 4 hrs by radioactive methylation assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.54, ALogP 1.47, HBA 9, HBD 2, PSA 153.42, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1
InChIKey: PEQSXGLVVJDTJZ-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 5.01, HBA 3, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)c(C)c1
InChIKey: GWHOESHWTHCMLP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.43, ALogP 3.41, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1csc(Cl)c1
InChIKey: INKFVRPSMUPBSU-GXSJLCMTSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 298.76, ALogP 4.43, HBA 2, HBD 1, PSA 20.23, QED 0.86
Compound (SMILES): COc1c(NCc2ccc(OCc3ccc(F)cc3)c(CNCCNC(C)=O)c2)cccc1-c1ccc2cc[nH]c2c1
InChIKey: IGXGGVGCMTZLQC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 566.68, ALogP 6.4, HBA 5, HBD 4, PSA 87.41, QED 0.12
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
InChIKey: KHPGDYXZVZUJCP-RGEXLXHISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.55, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: CSOZBEDEUIULQK-LOHHRGQTSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of recombinant C-terminal hexahistidine tagged mature human PARL using Ac-RRRAVFLA-4mc as substrate preincubated for 1 hr followed by substrate addition by fluorescence based plate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1033.29
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)NC(CO)(CO)CO
InChIKey: BEKQHJVMGRZHAB-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 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 583.08, ALogP 3.25, HBA 8, HBD 4, PSA 120.72, QED 0.29
Compound (SMILES): C[C@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C)c1ccc(C(N)=O)cc1
InChIKey: IDRUHFDWHJRDCP-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP formation preincubated for 15 mins followed by PGE addition and measured after 30 mins by Eu-cAMP tracer based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.49, ALogP 5.53, HBA 4, HBD 3, PSA 89.15, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCC(=O)O)c3)[nH]c12
InChIKey: FCRRFEHUDPSXOO-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.44, ALogP 4.38, HBA 3, HBD 3, PSA 78.01, QED 0.47
Compound (SMILES): O=C(/C=C/c1cc2ccccc2c2ccccc12)c1ccccc1O
InChIKey: AHHAVODXDNYWKP-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 324.38, ALogP 5.59, HBA 2, HBD 1, PSA 37.3, QED 0.3
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3COC3)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: SCPBRQZUCMYQMH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 606.66, ALogP 2.72, HBA 10, HBD 4, PSA 167.42, QED 0.16
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C(C)C
InChIKey: SKNMYKJQZYECBI-LJQANCHMSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.64, ALogP 4.38, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: WGCBFDVDVIEILB-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 641.91, ALogP 2.94, HBA 11, HBD 2, PSA 152.68, QED 0.26
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](N(C)C(=O)[C@@H](C)O)CC3)cc2cc1C(=O)Nc1cccn(CF)c1=O
InChIKey: YNFDUKFTZGITTE-KBAYOESNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length his-tagged IRAK4 expressed in insect cells using KKARFSRFAGSSPSQSSMVAR as peptide substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by LC-MS/MS analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 499.54, ALogP 2.71, HBA 8, HBD 2, PSA 118.69, QED 0.52
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(CC(=O)NC2(c3ccccc3)CC2)cs1
InChIKey: CMMLQYBXLJCPCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 597.73, ALogP 3.96, HBA 10, HBD 2, PSA 131.76, QED 0.17
Compound (SMILES): CC(C)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: OAFQCDJUMPFXNS-UHFFFAOYSA-N
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 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.46, ALogP 1.57, HBA 5, HBD 1, PSA 95.48, QED 0.67
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ncnc12
InChIKey: UKKZVIAGNKUTCW-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 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 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 466.03, ALogP 3.46, HBA 7, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc(-c5ccccc5)cc4)c3c2)cn1
InChIKey: NBTMGNXHRQSNDS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 448.57, ALogP 6.09, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)Nc2ccncc2)c1
InChIKey: ROSOUTDABWNWNG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CO)cc1
InChIKey: ONHTYPSEQLWKKY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.49, ALogP 4.11, HBA 6, HBD 2, PSA 76.96, QED 0.54
Compound (SMILES): CCCCCCNc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)c(O)c1
InChIKey: CVDTZIIUZKRDBP-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 473.4, ALogP 7.74, HBA 4, HBD 3, PSA 70.59, QED 0.26
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: FYNHHRPTHNSBEK-LDKIVBMGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 640.14, ALogP 5.79, HBA 9, HBD 2, PSA 103.33, QED 0.28
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1ccccc1F
InChIKey: RQZOWHMEIACACV-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 352.37, ALogP 2.56, HBA 3, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): O=C(NNc1ccccc1)c1n[nH]c2cc(Br)ccc12
InChIKey: KRBXAMNOSHMZIL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 incubated for 1 hr by HPLC analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 331.17, ALogP 3.08, HBA 3, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): O=C(O)CC(=O)NC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cc(I)cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CNC(=O)CC(=O)O)C(=O)O)C(=O)O)c1)C(=O)O)C(=O)O
InChIKey: PVSWNIYGIAPJML-CMOCDZPBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 33.82 nM (pChEMBL 7.46999979019165)
Descriptors: MW 980.68, ALogP -2.32, HBA 12, HBD 14, PSA 422.46, QED 0.02
Compound (SMILES): Cc1ccccc1[C@@H]1CC(=O)N(C[C@]2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC23CCCC3)C1
InChIKey: PMYWSGRDXKAJGT-KZPBJQIISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.72, ALogP 5.44, HBA 3, HBD 1, PSA 60.85, QED 0.57
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: IMDHNDCVCJQCBV-WVSUBDOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 523.53, ALogP 0.11, HBA 13, HBD 3, PSA 195.07, QED 0.25
Compound (SMILES): O=C1COc2c(Cl)cc(Cc3cc4ccccc4[nH]c3=O)cc2N1
InChIKey: SBGKTTWGQJLWEK-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of recombinant IL4I1 (unknown origin) assessed as reduction in H2O2 production preincubated for 4 hrs followed by Phe/Tyr/Trp addition measured after 120 mins by fluorescence based analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.77, ALogP 3.1, HBA 3, HBD 2, PSA 71.19, QED 0.75
Compound (SMILES): CCc1cccc(Nc2nc(=O)c3[nH]cnc3n2Cc2ccc(F)cc2)c1CC
InChIKey: YYVDJVGNEUIJBC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 391.45, ALogP 4.18, HBA 5, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): CN(Cc1ccccn1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: PCOSBXYPGBDRFJ-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 346.39, ALogP 2.54, HBA 6, HBD 2, PSA 90.82, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Sc2ccccc21
InChIKey: ZRPDQZITJSNPEN-AUWJEWJLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 270.31, ALogP 3.43, HBA 4, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(F)ccc3n2C1c1cocn1
InChIKey: FBIRZOVXRCGQNG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 342.33, ALogP 3.02, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(N3CCC(O)CC3)cc2O1
InChIKey: XTLFNJXHENUOJE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 449.51, ALogP 3.25, HBA 8, HBD 3, PSA 126.74, QED 0.55
Compound (SMILES): Cc1c(C#N)cccc1-c1c(Cl)[nH]c2ncnc(N3C[C@@H](C)C[C@@H](N)C3)c12
InChIKey: JAOVTLWLVWUCIR-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.88, ALogP 3.63, HBA 5, HBD 2, PSA 94.62, QED 0.71
Compound (SMILES): Cc1cc(/C=N/O)c(O)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: BENUSXTXXYTTQG-WYMPLXKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.41, ALogP 3.85, HBA 5, HBD 2, PSA 59.3, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: SKYSYXVRRPVQBV-IJEOJQEASA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1709.99
Compound (SMILES): Cc1c[nH]c2nccc(Oc3ccc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: FTXXVTOEOSFKCD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His-tagged human ROCK2 expressed in Sf9 cells pre-incubated for 10 mins before S6 peptide substrate addition in presence of [33P]ATP and measured after 20 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.8, ALogP 4.57, HBA 6, HBD 3, PSA 101.74, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(NS(C)(=O)=O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: RBJSXKHIOCRVEH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 532.41, ALogP 5.76, HBA 8, HBD 2, PSA 115.33, QED 0.29
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(Cl)nc2)c(C(F)(F)F)c1
InChIKey: TYDGKSKQDIKJJI-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.73, ALogP 5, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(F)cc4C#N)C3)ccc21
InChIKey: KXALEVHKQLIIAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.43, ALogP 3.41, HBA 4, HBD 1, PSA 70.29, QED 0.72
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCCC3=O)ncc1C(F)(F)F
InChIKey: VFKMQJIAJLEJRU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 23.22 nM (pChEMBL 7.630000114440918)
Descriptors: MW 379.39, ALogP 3.52, HBA 6, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): Fc1cccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)c1
InChIKey: RVALQZZJYHJXRT-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 15.78 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.47, ALogP 5.14, HBA 7, HBD 1, PSA 73.18, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1ccc(F)cc1
InChIKey: CRECSZZWMBITEB-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 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.38, ALogP 4.06, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc2sccc2c1
InChIKey: FNYXNNYHKHWJAE-VKFQMAHUSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1029.09
Compound (SMILES): Nc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1
InChIKey: PSEHFRKJWIMDAZ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 318.34, ALogP 2.79, HBA 4, HBD 4, PSA 112.48, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3(C)C)nc12
InChIKey: PKJCUMQDGVOUGF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 589.55, ALogP 7.19, HBA 8, HBD 1, PSA 91.93, QED 0.24
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncco3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: URVRBHORVICRSW-ZFWWWQNUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.46, ALogP 1.56, HBA 11, HBD 3, PSA 140.61, QED 0.38
Compound (SMILES): Cc1csc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c12
InChIKey: OPGAYUKEZCOUAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.41, ALogP 3.15, HBA 6, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): NCC[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OFSZGQLGRVXQMI-NEVCITSRSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human recombinant alpha-L-iduronidase using 4-methylumbelliferyl-alpha-iduronide as fluorogenic substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 221.21, ALogP -2.73, HBA 6, HBD 5, PSA 133.24, QED 0.35
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1F
InChIKey: IQSXIRMYLOUTLS-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.52, ALogP 3.89, HBA 5, HBD 2, PSA 100.21, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCOCC4)cc3n2)cc1
InChIKey: KPIURTQNXMGHHR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.52, ALogP 4.03, HBA 7, HBD 3, PSA 108.06, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: JKFBAFFGSCGFCK-RFAHKMTNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at nAChR alpha3beta4 in human SH-SY5Y cells assessed as increase in intracellular calcium level preincubated for 10 mins followed by nicotine addition measured after 30 mins by FLIPR assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1723
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)nc2n1
InChIKey: QBUFHEYLXCCDOW-GOSISDBHSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.88, ALogP 2.87, HBA 7, HBD 3, PSA 109.26, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(Cc3cc(Cl)cc(/C=N/O)c3O)CC2)c(Cl)c1
InChIKey: HYNFVNABZWXLPH-UFFVCSGVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 30890 nM (pChEMBL 4.510000228881836)
Descriptors: MW 425.27, ALogP 3.74, HBA 7, HBD 2, PSA 102.44, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIKey: PQJGYYZYYMVBDF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.67, ALogP 1.73, HBA 13, HBD 0, PSA 119.04, QED 0.29
Compound (SMILES): Cc1nc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ccccc1OC(F)(F)F
InChIKey: FAIIRSNMLACYKT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 538.31, ALogP 5.92, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): C[C@@H](Nc1cnc(-c2cncc(CC(F)(F)F)c2)cn1)c1ccc(F)cc1
InChIKey: ZCCOGNCJKNCXMI-GFCCVEGCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 0.239 nM (pChEMBL 9.619999885559082)
Descriptors: MW 376.36, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.64
Compound (SMILES): COc1cccnc1Nc1ncc(-c2cc3c(c(OC)c2)C(=O)N(CC(F)(F)F)CC3)s1
InChIKey: FNHPSVDTYLETDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 4.53, HBA 7, HBD 1, PSA 76.58, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)n(-c2cccc(Cl)c2)n1
InChIKey: NKIMMNNZVGRQTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 494, ALogP 4.45, HBA 6, HBD 3, PSA 101.18, QED 0.37
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2ccc(-c3ccc(Cl)s3)n12
InChIKey: PQPLYIDTXTVWNY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.95, ALogP 3.3, HBA 7, HBD 1, PSA 77.63, QED 0.67
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: XOFYZYWZNYEMSJ-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.54, ALogP 5.59, HBA 2, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): O=C(NCc1ccc(F)cc1Cl)[C@]1(F)CC[C@H](OCCO)c2ncccc21
InChIKey: FGJUZGRUZPHVFG-LPHOPBHVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 396.82, ALogP 3.2, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: PKMIOKPYZYJYFX-KRWDZBQOSA-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 6 mins by fluorescence plate reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.47, ALogP 1.75, HBA 6, HBD 6, PSA 191.9, QED 0.16
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIKey: LTXOHYSJUBYNSE-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 444.62, ALogP 6.62, HBA 4, HBD 0, PSA 24.94, QED 0.35
Compound (SMILES): CN(C)c1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: XQGUHJKRXPMBEY-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.5, ALogP 0.13, HBA 12, HBD 4, PSA 169.47, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1
InChIKey: MJKSKCQYZODZCW-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 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 280.75, ALogP 2.1, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1cc(NCCc2c[nH]c3ccccc23)c(C(=O)O)cc1[N+](=O)[O-]
InChIKey: RZFLNGLSNUTNMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.35, ALogP 3.44, HBA 5, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1N1CN(c2ccc(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21
InChIKey: KDVYWGKDSHINDP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 ion channel expressed in HEK293 cells at -100 mV by Qpatch-voltage clamp electrophysiology assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 498.38, ALogP 5.06, HBA 5, HBD 1, PSA 78.53, QED 0.51
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4ccccc4F)c3)n2)cc1
InChIKey: MCIRRVGYLHFJEO-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 419.41, ALogP 4.57, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CCC(=O)N[C@H]1CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@@H](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)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JSTKYXXPZZCVCV-RTPUXWRKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1178.37
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)c1cccc(Cl)c1)C2(C)C
InChIKey: WJWIQOCMKJLORQ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 516.05, ALogP 5.44, HBA 5, HBD 1, PSA 74.35, QED 0.39
Compound (SMILES): N#CC12CC(n3nc4n(c3=O)[C@H](c3cc(F)cc(F)c3)CC4)(C1)C2
InChIKey: VAJYDZXWUQIBAA-IGEOTXOUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant GST tagged RIPK1 (1 to 327 residues) (unknown origin) expressed in baculovirus transfected Sf21 cells using dephosphorylated-MBP as substrate preincubated for 30 mins followed by substrate addition and measured upto 150 mins in presence of ATP by ADP-glo luminescent assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 328.32, ALogP 2.26, HBA 5, HBD 0, PSA 63.61, QED 0.85
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccccc1
InChIKey: XVQIMXCPWMKAOY-WJDWOHSUSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 306.32, ALogP 3.19, HBA 3, HBD 1, PSA 69.97, QED 0.89
Compound (SMILES): CN1CCC(N(CC2CN(C)C2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: RYYVQIAUSPYHKR-IMIIHFCZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 539.64, ALogP -0.48, HBA 12, HBD 3, PSA 151.03, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C)c(Nc3nc(C(F)(F)F)cs3)c2)cc1
InChIKey: PNMMETXCXZRHKC-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 690.81, ALogP 6.27, HBA 8, HBD 3, PSA 120.86, QED 0.14
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C\C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: HBLAHKGXZISRHT-WAIYUALRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1136.32
Compound (SMILES): COc1ccc(/C=C\c2c(CC=C(C)C)c(O)cc(O)c2CC=C(C)C)cc1O
InChIKey: VQIRQGJIFQAESV-WQLSENKSSA-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 = 5997.91 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.51, ALogP 6, HBA 4, HBD 3, PSA 69.92, QED 0.4
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: GJLZMTDDJPNXPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.51, ALogP 5.29, HBA 6, HBD 1, PSA 79.42, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCOCC4)cc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: WTHTTXQTRIQSJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 509.61, ALogP 5.87, HBA 7, HBD 2, PSA 92.52, QED 0.3
Compound (SMILES): O[C@@]1(C(F)(F)F)CCCC[C@@H]1Cc1ccc(F)cc1
InChIKey: YXACHAYJFVKEGM-YPMHNXCESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 276.27, ALogP 3.85, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): CCCCCNc1ccc(-c2ccc(C)cc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: KZPLIGKXHDYGEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.64, ALogP 6.96, HBA 2, HBD 2, PSA 41.13, QED 0.44