lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: VKHLPLUBXYRROX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 505.57, ALogP 1.63, HBA 7, HBD 2, PSA 156.96, QED 0.4
Compound (SMILES): Cc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)c1.Cl
InChIKey: NHCGDXSCEXFHOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 318.42, ALogP 5.19, HBA 3, HBD 1, PSA 48.14, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: YHKMWBQTNZUIHU-XQVABMMJSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6 activity (unknown origin) by FRET assay
Measurement: IC50 = 12.12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2850.21
Compound (SMILES): CN(c1ccc(Cl)c(Cl)c1)c1nc2ccccc2c2[nH]c(C3CCCCC3)nc12
InChIKey: RKTWDGVDPDDKNY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.36, ALogP 7.23, HBA 3, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): Cc1ccc(C2(NC(=O)[C@@H]3C4CCC([C@H]3C(=O)NCCCCN3CCCC3)C43CC3)CC2)cc1
InChIKey: DCMHEWPJQVNAHI-MQSUGXTHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.67, ALogP 4.14, HBA 3, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cn(-c2cccnc2)c2nccc(Cl)c12
InChIKey: MYDZPDBHYHQYOC-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 390.84, ALogP 3.91, HBA 7, HBD 2, PSA 97.2, QED 0.48
Compound (SMILES): CC(=O)c1nn(CCC2CCN(C(C)=O)CC2)c2ncnc(N)c12
InChIKey: MSGWHCHVVJSBCG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 484.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.39, ALogP 1.26, HBA 7, HBD 1, PSA 107, QED 0.85
Compound (SMILES): Cc1ccoc1C(=O)N1CCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2F)CC1C
InChIKey: YGMNJMCOSLZKRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 489.51, ALogP 3.36, HBA 5, HBD 2, PSA 125.53, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3Cc3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: JZCAVRLZHKRBTH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 826.98, ALogP 8.98, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(-c2nccs2)c1
InChIKey: MOVQHROFEXXCSK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.54, ALogP 4.73, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): CCCOc1ccc(CCN(CCC)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: DTTVCAMJDFHDNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 6.51, HBA 3, HBD 0, PSA 21.7, QED 0.32
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3[nH]cnc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: SKDFOOZKKVNNQP-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.45, ALogP 2, HBA 5, HBD 3, PSA 134.07, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](Cc2nnn[nH]2)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(C)c1
InChIKey: OWXLZXIHDZVCAW-SESVDKBCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.63, ALogP 5.58, HBA 6, HBD 2, PSA 109.59, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIKey: LOQLLROYAMJAOA-YMOWUADOSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1895.09
Compound (SMILES): O=C(O)c1ccc2c(c1)N(CC1CCC1)CC1(CCc3cc(Cl)ccc31)CO2
InChIKey: YLXRDIJLTBHLLJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.9, ALogP 4.92, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1ccc(C(=O)CSc2nc(-c3cc(OC)ccc3OC)cc(-c3ccc(Cl)cc3)c2C#N)cc1
InChIKey: BBKNJWOYYQOURL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin) incubated for 40 mins by radiometric kinase assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 531.03, ALogP 6.94, HBA 7, HBD 0, PSA 81.44, QED 0.17
Compound (SMILES): Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: FMBQVYHUYITHQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 197.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.42, ALogP 1.44, HBA 6, HBD 2, PSA 124.15, QED 0.7
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: WBPRQKCDTRGEBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.56, ALogP 6.41, HBA 6, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cccc(-c2nn[nH]n2)c1
InChIKey: VMNFBTLKOSIOSF-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.77, ALogP 1.75, HBA 8, HBD 2, PSA 110.09, QED 0.54
Compound (SMILES): COc1ccc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)cc1OC
InChIKey: UVPCDEDIFJYIPT-UZLBHIALSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.43, ALogP 2.85, HBA 6, HBD 2, PSA 77.38, QED 0.74
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CPUJUTFZSIOTNW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 640.83, ALogP 4.82, HBA 8, HBD 2, PSA 104.6, QED 0.29
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)oc12
InChIKey: AXKWUELZVLBZPU-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 484.38, ALogP 5.91, HBA 7, HBD 1, PSA 76.72, QED 0.21
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: KDHAELYJVCOBFL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 718.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 616.54, ALogP 8.19, HBA 7, HBD 1, PSA 88.69, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c[n+](CCO)c1ccc(OC)cc21.[Br-]
InChIKey: GKYUHUBEBDZJIA-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.34, ALogP 2.29, HBA 3, HBD 1, PSA 42.57, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccccn2)cc1
InChIKey: WDVDAYSAIWSYMX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.39, ALogP 4.19, HBA 5, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): CCC(F)(F)C(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: WYHRZGBTLDYJGW-CFANGXOFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 531.45, ALogP 5.45, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: VRPBAJQNXMUSBR-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 ADP-Glo assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 527.67, ALogP 6.73, HBA 7, HBD 2, PSA 112.25, QED 0.14
Compound (SMILES): CCS(=O)(=O)n1ccc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc21
InChIKey: YXHFWCWUIZMGMT-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 425.51, ALogP 3, HBA 7, HBD 1, PSA 93.11, QED 0.54
Compound (SMILES): Cc1cc(C(N)=O)ccc1-c1ncn(C)c1-c1ccc(C#N)cc1
InChIKey: ABIXPIGGPYBTDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.36, ALogP 3.03, HBA 4, HBD 1, PSA 84.7, QED 0.81
Compound (SMILES): Cc1cccc(Oc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: PLSFUZYMFRCZAC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 321.33, ALogP 4.25, HBA 4, HBD 2, PSA 79.65, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3cnc4ccccn34)cs2)cc1
InChIKey: ICZMXMLKLIZDQB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.36, ALogP 5.22, HBA 5, HBD 1, PSA 42.22, QED 0.54
Compound (SMILES): Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)cc(F)c(NS(=O)(=O)Cc2ccccc2)c1F
InChIKey: UULOMPXQVNASAV-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 566.63, ALogP 5.02, HBA 8, HBD 3, PSA 118.13, QED 0.26
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: BWSCZQNHBLIKPF-JOCHJYFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 4045 nM (pChEMBL 5.389999866485596)
Descriptors: MW 519.61, ALogP 4.98, HBA 8, HBD 0, PSA 90.96, QED 0.31
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Cl)cc1
InChIKey: LGLFETKRYQIKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.84, ALogP 4.33, HBA 6, HBD 2, PSA 84.23, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1
InChIKey: NJLMIILZNLZZFW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRK (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): COC1=CC2C[C@@H]3c4cc(O)c(OC)cc4CCN3CC2C=C1O
InChIKey: OYYAWRVAKORPPE-SSDMNJCBSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 329.4, ALogP 2.92, HBA 5, HBD 2, PSA 62.16, QED 0.87
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: QWZFMWZITFCBAZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 537.8, ALogP 9.18, HBA 4, HBD 2, PSA 56.84, QED 0.12
Compound (SMILES): COc1ccccc1C1=NOC2(CCC(=O)NC2=O)C1
InChIKey: VINFHGWFKCWIPO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.28, ALogP 0.99, HBA 5, HBD 1, PSA 76.99, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)C[C@@H]1CCNC1=O
InChIKey: OBGONSDSVAEVEW-QBWBYSJJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 568.65, ALogP 2.4, HBA 6, HBD 4, PSA 142.7, QED 0.26
Compound (SMILES): O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HCRBVFBQANEDDM-LMBAYHJBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease (Mpro) by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.5, ALogP 1.86, HBA 4, HBD 4, PSA 120.16, QED 0.36
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3cccc(F)c3)ccc(O)c2N1
InChIKey: BWNYQYBKHDVIOB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 360.39, ALogP 2.12, HBA 5, HBD 4, PSA 90.82, QED 0.45
Compound (SMILES): O=c1nc(NCc2cccnc2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: HFBVRLGSQINUJO-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 2.34, HBA 5, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIKey: ACOGGJLCVQODGT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 42.93 nM (pChEMBL 7.369999885559082)
Descriptors: MW 404.43, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CN(C(=O)Cc2ccccc2)C/C1=C\c1ccccc1Br
InChIKey: WRXXAJNPAFQONC-QAOSGDJLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 as substrate in presence of 3H-SAM incubated for 1 hr
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 551.28, ALogP 6.33, HBA 2, HBD 0, PSA 37.38, QED 0.36
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: KITVZXXEQNBPOL-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.48, ALogP 4.42, HBA 3, HBD 3, PSA 83.8, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@@H](CO)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: BDQWSUFOTXTHGI-SFYZADRCSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometry
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.31, ALogP -1.6, HBA 8, HBD 5, PSA 187.66, QED 0.38
Compound (SMILES): Cn1cc(C(F)(F)F)c2cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c(=O)[nH]c21
InChIKey: QPXAPWFYSQHTAQ-NHPVSCMHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 441.46, ALogP 4.4, HBA 5, HBD 1, PSA 68.5, QED 0.51
Compound (SMILES): CCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIKey: KPGRXBGZRDITPD-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.39, ALogP 2.98, HBA 4, HBD 3, PSA 104.06, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BENCTWHWLWHQNK-YSFOXDICSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1895.09
Compound (SMILES): CSC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: PZJGNXTXPXTUBI-LUKWVAJMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 512.63, ALogP 0.7, HBA 6, HBD 4, PSA 141.83, QED 0.37
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: FMUXYYPNFKETJL-OAHLLOKOSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.4, ALogP 2.94, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): CC(C)C(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: LNWHURZZOXPMPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 436.56, ALogP 2.71, HBA 8, HBD 1, PSA 129.88, QED 0.63
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: ZSQVLBAJPVNTPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 152.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 519.65, ALogP 7.03, HBA 5, HBD 3, PSA 91.93, QED 0.18
Compound (SMILES): COc1cc(CC(=O)OC(C)(C)C)c(Cc2cc(OC)c(OC)cc2-c2ccccc2)cc1OC
InChIKey: UGEDIHZQKNVQGS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 478.59, ALogP 5.86, HBA 6, HBD 0, PSA 63.22, QED 0.36
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCOCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: ARHQWFJCIDXHQD-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.37, ALogP 4.48, HBA 6, HBD 3, PSA 99.35, QED 0.43
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1N1CCOCC1
InChIKey: HITHEBPPLACRAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 419.45, ALogP 2.14, HBA 9, HBD 2, PSA 124.33, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: FLFNAHDPAHKVGI-FSNNUDCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1014.29
Compound (SMILES): COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1
InChIKey: ZVWPOIUAPXDLMB-NDEPHWFRSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 527.67, ALogP 3.81, HBA 8, HBD 1, PSA 92.17, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(N)c1
InChIKey: UMOJAPMFIWQZOE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 324.43, ALogP 2.58, HBA 4, HBD 2, PSA 61.6, QED 0.85
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: JKWJAPMUJBALDG-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 505.38, ALogP 5.08, HBA 5, HBD 3, PSA 86.46, QED 0.41
Compound (SMILES): CC(C)=CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: PFESCBSFHLJETJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.53, ALogP 4.37, HBA 7, HBD 2, PSA 119.13, QED 0.35
Compound (SMILES): Cc1nc2cc(Br)c(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(F)c(F)c(F)c3)cc2s1
InChIKey: HMCSGAYLZYBASR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 593.39, ALogP 3.47, HBA 11, HBD 1, PSA 112.52, QED 0.3
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: MOCKMOFBWFOOIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 370.43, ALogP 5.59, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): COc1ccc(C(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: DAWZHPRSUMPTST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.27, ALogP 2.87, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1OC
InChIKey: SIKMFSCAHDNGSX-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 627.15, ALogP 5.4, HBA 6, HBD 5, PSA 141.22, QED 0.05
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CN3C(=O)CNC3=O)C2)c(OC(F)F)n1
InChIKey: RBVJFYUQCKPNML-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.52, ALogP 2.39, HBA 6, HBD 2, PSA 120.94, QED 0.52
Compound (SMILES): CN1CCN(CC2Cc3cc(Cl)ccc3-n3c(nnc3[C@H]3CC[C@H](Oc4ccccn4)CC3)C2)CC1
InChIKey: OQRNLJQQBQUBGH-DVXFSSKHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 507.08, ALogP 4.38, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): Cn1cc2ccc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(OC(F)F)cc4)c3=O)cc2n1
InChIKey: YGTOPCQLDGBBKM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.45, ALogP 4.75, HBA 6, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: AVZAKRMYVPBYAL-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) by ADP-glo plus luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.62, ALogP 3.59, HBA 10, HBD 2, PSA 131.04, QED 0.44
Compound (SMILES): N[C@H](CC1CC1)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: FNVWDINESRDNCY-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.4, ALogP 3.3, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: QDFBXWOUFPVFCS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.43, ALogP 5.19, HBA 4, HBD 3, PSA 82.45, QED 0.59
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: YDQJPRYHUOYWBW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 60.23 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.42, ALogP 5.25, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): CCN1C(=O)N(c2ccc(C)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: CVGPFCFJZWOQPN-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.51, ALogP 3.04, HBA 4, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): C=CCc1cccc(-c2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)[nH]2)c1OC(=O)COC
InChIKey: XJUOIVVGPFMWJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 measured after 5 mins by absorbance based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.39, ALogP 7, HBA 4, HBD 1, PSA 64.21, QED 0.16
Compound (SMILES): Cc1c(Br)cncc1NC[C@@H](N)CC1CCCCC1
InChIKey: FOZZLPLXHFNHET-ZDUSSCGKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.28, ALogP 3.86, HBA 3, HBD 2, PSA 50.94, QED 0.86
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c(=O)oc2c1
InChIKey: DTKUCLQUYAXXHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3904 nM (pChEMBL 5.409999847412109)
Descriptors: MW 408.82, ALogP 2.35, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): CC/C=C\C[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCC(=O)O
InChIKey: QBTJOLCUKWLTIC-AXRBAIMGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.49, ALogP 3.46, HBA 4, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): COc1ccc(C(=O)NCCO)cc1Nc1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: ITDXVMAQUXKBGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 1432 nM (pChEMBL 5.840000152587891)
Descriptors: MW 445.44, ALogP 4.17, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): O=C(c1ccnc2ccc(Nc3ccc(Cl)cc3)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: SRBNTUPABNYALK-KRWDZBQOSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.94, ALogP 4.68, HBA 5, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): Cn1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)n1
InChIKey: CDKIFTFPWPSRBR-NFDXJKLISA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 552.43, ALogP 2.49, HBA 10, HBD 4, PSA 152.07, QED 0.25
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1C(=O)NS(C)(=O)=O)C2(C)C
InChIKey: UKEFGCPTPTYCSI-RTHCMUBDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 740.79, ALogP 4.07, HBA 12, HBD 1, PSA 193.15, QED 0.22
Compound (SMILES): Cc1nn([C@@H](C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1cc(Cl)c(F)cc1F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: OIVLQLFOERAHPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.87, ALogP 2.19, HBA 6, HBD 2, PSA 110.16, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(Cl)ncc3[nH]2)cc1O
InChIKey: MRGZBJAQDGISRV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition Assay: Materials:    Assay Buffer: 1 mM CaCl2, 0.2 mM ZnCl2, 50 mM Tris, pH 9.0    Substrate: 8 mM Thymidine 5′-monophosphate p-nitrophenol ester sodium salt (Sigma Cat # T4510)    Enzyme: 5 ng/μL Recombinant Human ENPP-1 Protein (R&D Cat #6136-EN-010) DMSO    96-well clear assay platesMethods:An eight point serial dilution of drugs was prepared in 10× in assay buffer with the final assay concentrations starting at 10 μM, 3 μM, 1 μM, 0.3 μM . . . 0 μM. A dilution of DMSO was included as a control. The assay plate was set up as follows with each well in duplicate: 81 μL assay buffer+10 μL ENPP1 inhibitor or DMSO+5 μL Substrate+4 μL Enzyme. Both the enzyme and substrate were added to opposite sides of the well to ensure that there was no interaction until all wells had both components. The plate was then centrifuged gently for 10 seconds, followed by an incubation at 37° C. for 45 minutes. The reaction was quantified by measuring absorbance at 405 nm using the Envision.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.81, ALogP 3.06, HBA 6, HBD 3, PSA 100.13, QED 0.47
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(C#N)cc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: PUKGKZKXDAYXGE-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 436.5, ALogP 2.48, HBA 8, HBD 1, PSA 116.9, QED 0.52
Compound (SMILES): Cc1cccc(CN(C(=O)C2CCCCC2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)c1
InChIKey: MJQJTOSEOTYHQJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.62, ALogP 5.7, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(=O)(=O)Nc4ncccn4)cc3)C2=O)cc1
InChIKey: FFIGELZLQOBMQG-BWAHOGKJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 559.05, ALogP 4.83, HBA 7, HBD 1, PSA 107.86, QED 0.33
Compound (SMILES): CCN(C)C(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: VJBLDOFCMLBACV-LXAPUOBYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.01, ALogP 3.19, HBA 6, HBD 0, PSA 110.06, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc2c(c1)OCCO2
InChIKey: PSLGWQGQZQZWNQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.72, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1ncc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIKey: WTCBERHGQFMCOG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 675.75, ALogP 5.39, HBA 9, HBD 2, PSA 133.41, QED 0.22
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2s1
InChIKey: VBIMGOQRXJUTDD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.44, ALogP 7.88, HBA 4, HBD 1, PSA 37.81, QED 0.26
Compound (SMILES): CC(C)NC1Cc2ccccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: SSAINJJAJATWLV-UVXAETBJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.56, ALogP 4.23, HBA 6, HBD 1, PSA 64.86, QED 0.67
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: XKKXPOASUICGGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.58, ALogP 5.94, HBA 7, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N(c1ccccc1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: ITBDKJNFDBYOEZ-LQKHFFDKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 746.91, ALogP 5.54, HBA 7, HBD 3, PSA 135.3, QED 0.24