lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)c(-c2ccc(CC(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: IVSBFLYCDBOKCS-GSGOWXKQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 646.62, ALogP 4.98, HBA 6, HBD 3, PSA 138.87, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3ccccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: WBHXABFPDOURSW-OAHLLOKOSA-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 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.51, ALogP 3.28, HBA 7, HBD 0, PSA 77.32, QED 0.5
Compound (SMILES): COC(=O)CCc1ccc(OC)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(OC)c(OC)c1)O2
InChIKey: ILAXSBTUBPYYSI-LEWJYISDSA-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.45, ALogP 3.21, HBA 8, HBD 0, PSA 89.52, QED 0.59
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: NFYSHFWLDDXPKM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 465.51, ALogP 4.11, HBA 6, HBD 0, PSA 83.95, QED 0.4
Compound (SMILES): CSc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: VTMRHGUPNPYOJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.3, ALogP 5.93, HBA 4, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): CC(C)Oc1ccc2c(c1)c[n+](CCO)c1ccc(F)cc21.[Br-]
InChIKey: XOZNSLBGMPXCNI-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 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 300.35, ALogP 3.2, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(=O)cc(C(=O)N[C@H]3CCCC[C@H]3Nc3c(C(=O)N4CCOCC4)cc(C4CC4)cc3[N+](=O)[O-])c2c1
InChIKey: SFLXXRLRVFFRKD-FTJBHMTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 589.65, ALogP 3.95, HBA 8, HBD 3, PSA 155.9, QED 0.26
Compound (SMILES): CN1CCN(CC(=O)NCC2(Cc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: UBUNXJOALYPHGC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.69, ALogP 4.03, HBA 4, HBD 1, PSA 38.82, QED 0.52
Compound (SMILES): CC1=C(C)C(=O)N(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: LSAYLXLTQNOOBI-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 352.23, ALogP 3.76, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIKey: NNMHBDJBLNKPDT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 181.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 515.64, ALogP 4.36, HBA 7, HBD 2, PSA 122.79, QED 0.35
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ccc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: NEFFFNZQJIYJPO-ZDUSSCGKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 513.48, ALogP 0.86, HBA 9, HBD 4, PSA 152.78, QED 0.22
Compound (SMILES): Cn1cc2cc(Nc3nc(=O)n(Cc4ccc[nH]c4=O)c(=O)n3Cc3cc(F)c(F)c(F)c3)c(Cl)cc2n1
InChIKey: AVYIMPSZDKRTMA-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 543.89, ALogP 2.89, HBA 9, HBD 2, PSA 119.6, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OC(F)(F)O2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: XUSWOQFOODPFHZ-XXGJMCRQSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 662.67, ALogP 0.86, HBA 10, HBD 5, PSA 209.9, QED 0.19
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIKey: SRZTYCDVHBJGCJ-SFHVURJKSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 570.6, ALogP 4.85, HBA 8, HBD 3, PSA 118.13, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2cccc(Br)c2)c2ccccc2)cc1
InChIKey: YHGHHOSSIWSCNC-QJOMJCCJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 464.36, ALogP 5.93, HBA 3, HBD 1, PSA 55.4, QED 0.29
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: CBBGDICATMCIDB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 678.79, ALogP 7.14, HBA 8, HBD 2, PSA 108.92, QED 0.16
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccc(O)cc2s1
InChIKey: YIPZTRNIUXJAFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.33, ALogP 4.97, HBA 4, HBD 2, PSA 62.22, QED 0.59
Compound (SMILES): Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CC2(COC2)C1
InChIKey: OMIDKOJCKNBMNR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.21, ALogP 3.63, HBA 5, HBD 1, PSA 42.32, QED 0.73
Compound (SMILES): CC(C)c1cc(-c2cc(C(=O)O)cn3cc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CCC4C(=O)NCCN4CCOCC4)nc23)ccc1C=O
InChIKey: VLFFMAJXRCZCDP-UHFFFAOYSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Antagonist activity at human recombinant His-tagged wild type IL-1 beta assessed as inhibition of IL-1 beta/Alexa 647 labeled human IL-1R1 (1 to 332) interaction preincubated with IL-1 beta for 1 hr followed by IL-1R1 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 730.84, ALogP 2.99, HBA 10, HBD 2, PSA 170.93, QED 0.22
Compound (SMILES): FCCNc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: RAZXEXKFOYEPMW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 393.2, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: GJIXUYYGNRUYHR-XNFXDJCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1166.4
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](CN4CCC5(CC4)CC(CNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: CDSPEECLQHSSQW-YDKYQZJISA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 840.9, ALogP 6.45, HBA 11, HBD 3, PSA 167.86, QED 0.15
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)C4CCOCC4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: PKVUKOYFAIHUHI-ZHZULCJRSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 472.55, ALogP 3.85, HBA 5, HBD 2, PSA 96.55, QED 0.56
Compound (SMILES): Cl.N#Cc1ccc(-c2nnn(Cc3cccc(CNC(=O)CN)c3)n2)cc1
InChIKey: IVRHUYKHUGZJRG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.38, ALogP 0.83, HBA 7, HBD 2, PSA 122.51, QED 0.68
Compound (SMILES): O=c1c2cccc(Br)c2sn1-c1ccccc1
InChIKey: ZXAJHYMHGAYFBZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): CCn1cc2cc(Nc3nc(=O)n(-c4cncc(Cl)c4)c(=O)n3Cc3cc(C#N)ccc3Cl)ccc2n1
InChIKey: HZNQYKFVVNVRIS-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 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 533.38, ALogP 4.13, HBA 10, HBD 1, PSA 123.42, QED 0.35
Compound (SMILES): COc1ccc(C(=O)COc2ccc(C(F)(F)F)cc2)cc1
InChIKey: BDIIULHZVGGHSI-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.27, ALogP 3.98, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(F)cc1
InChIKey: DQYCUUOPVODXPC-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 381.39, ALogP 3.81, HBA 6, HBD 2, PSA 84.23, QED 0.41
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCC(=O)c2ccc(O)cc2)c1
InChIKey: JEQWMSZFVYEBQQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.49, ALogP 4.19, HBA 4, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): SC[C@H]1SC[C@@H]2Sc3ccccc3N21
InChIKey: MEJQWEINVXTSHQ-ZJUUUORDSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 241.41, ALogP 2.93, HBA 4, HBD 1, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: ZIJNNAAWBMJSIB-SECBINFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.39, ALogP 2.99, HBA 5, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC(C)n1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChIKey: YQISECAUVKBUIL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 338.8, ALogP 3.97, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): CNCCN(C)Cc1ccccc1O[C@H]1CCCC[C@H]1C.Cl.Cl
InChIKey: BBVIKBJAKLDVFX-CKDKJTBNSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.45, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3cccnc3c2)cc1
InChIKey: IEGANUMJBPOWSR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of forskolin-reduced cAMP production incubated for 30 mins by cAMP-Glo assay
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(C2CC2)cc1[N+](=O)[O-])c1cc(=O)[nH]c2ccccc12
InChIKey: WVDFVEQHSWMZPI-RPBOFIJWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 559.62, ALogP 3.94, HBA 7, HBD 3, PSA 146.67, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NCc1ccccc1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: QQCUVADHAFMSDO-FHQLIMNDSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 474.41
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](CC(C)C)C(N)=O)C1=O
InChIKey: IUXBOAABFPOSGQ-JGLGAHODSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 980.27, ALogP 2.32, HBA 10, HBD 10, PSA 291.19, QED 0.03
Compound (SMILES): CCC(C)OC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: PGLFYOYWFPMBOP-COTUPUOWSA-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 522.02, ALogP 4.05, HBA 7, HBD 0, PSA 116.05, QED 0.22
Compound (SMILES): COc1ccc([C@@H]2COC(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: JAFUIIMPFNQELF-JKSUJKDBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 360.8, ALogP 3.18, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): O=C1Nc2cccc(NC(=O)c3ccncc3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: FQNVIWGHYYOMSY-GDNBJRDFSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 21840 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.4, ALogP 3.7, HBA 4, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/CCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: JHZTXGOCJWOSGQ-GZTJUZNOSA-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 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 511.76, ALogP 9.24, HBA 4, HBD 3, PSA 79.62, QED 0.13
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3cc(C4CC4)ccc23)C1=O
InChIKey: HLWZEZIBCYNAAT-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.31, ALogP 3.17, HBA 5, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(C(=O)NNCC3CCCC3)cc2)CC1
InChIKey: AABLXNQNALWNDW-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 = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.45, ALogP 1.86, HBA 4, HBD 2, PSA 47.61, QED 0.81
Compound (SMILES): CC(C)(O)c1cc2nn([C@H]3CC[C@H](CN4CCC(O[C@H]5C[C@H](Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: KLKZEZBWHOQDRM-FDNLEIHHSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 884.96, ALogP 6.19, HBA 12, HBD 4, PSA 188.09, QED 0.13
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2)S1
InChIKey: KQEYNZUGGJGIJM-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 472.55, ALogP 4.55, HBA 8, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): Cc1cc(-c2nccn2Cc2ncccn2)cn(C)c1=O
InChIKey: OVFMDDLDADYHAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.32, ALogP 1.4, HBA 6, HBD 0, PSA 65.6, QED 0.73
Compound (SMILES): CC(C)NCc1ccc(-c2[nH]c3cccc4c3c2C=NNC4=O)cc1
InChIKey: CDDMAJJEUDLCTJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 13.99 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.41, ALogP 3.41, HBA 3, HBD 3, PSA 69.28, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5[nH]ccc5c4)n3c2)cc1)N1CCOCC1
InChIKey: YGEWKUHRRFHCPK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.49, ALogP 4.62, HBA 4, HBD 1, PSA 62.63, QED 0.46
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cc[nH]n3)cnc3[nH]ccc23)CC1
InChIKey: MPXOXBLMHVCHQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 6295 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PLIABUIGCUQHPJ-WGDHNJGHSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 598.72, ALogP 0.41, HBA 8, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: HHDHCTMABDJIAY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 519.63, ALogP 6.51, HBA 6, HBD 4, PSA 109.14, QED 0.17
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BIFMDHUVYGGFCU-GHOSXJJBSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 646.63, ALogP 2.23, HBA 11, HBD 4, PSA 174.9, QED 0.09
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(OC(F)F)cc5)c4c3)cc2)CC1
InChIKey: MWKWHUCUTXPQAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 369.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.48, ALogP 4.65, HBA 5, HBD 1, PSA 57.28, QED 0.49
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCS(=O)(=O)C4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: BYSFXIQDUPPRJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.55, ALogP 3.03, HBA 9, HBD 1, PSA 124.66, QED 0.44
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)C1CCCCC1
InChIKey: AJDXBCTVPPUSPJ-QGZVFWFLSA-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 479.61, ALogP 4.32, HBA 7, HBD 1, PSA 93.11, QED 0.47
Compound (SMILES): CC1CN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2F)CCN1C(=O)c1ccc(Cl)o1
InChIKey: RONJODICNPJBCE-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 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 509.93, ALogP 3.7, HBA 5, HBD 2, PSA 125.53, QED 0.43
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(N4CCCC4)cc3)nn2)cc1F
InChIKey: CQOQIZYRJZHNKG-MGBOEYOKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 395.46, ALogP 3.79, HBA 5, HBD 1, PSA 45.98, QED 0.69
Compound (SMILES): C#CCCCNC[C@H](O)COc1ccccc1CC=C
InChIKey: MFMPLFSKHJHREU-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 273.38, ALogP 2.16, HBA 3, HBD 2, PSA 41.49, QED 0.39
Compound (SMILES): CC1(N)CCN(C(=O)c2ccc(Sc3ccccc3Cl)o2)CC1
InChIKey: LEZUSEFYHAIZSI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.87, ALogP 4.04, HBA 4, HBD 1, PSA 59.47, QED 0.91
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: QODVNECFJBFCRO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 287.71, ALogP -1.24, HBA 7, HBD 5, PSA 154.24, QED 0.34
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5ccc(OC)cc5oc4=O)cs3)c(=O)oc12
InChIKey: CABSZTHBCGIJHC-CCVNUDIWSA-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 503.54, ALogP 5.27, HBA 10, HBD 1, PSA 116.16, QED 0.18
Compound (SMILES): CCCSc1nc2sc3c(c2c(=O)n1CC)CCc1ccccc1-3
InChIKey: KRXLRTQYEQXONO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) using fluorogenic peptide substrate by fluorescent assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.52, ALogP 4.75, HBA 5, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc2oc3ccccc3c12
InChIKey: WPSXNXIWEUSCHP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 298.18, ALogP 3.81, HBA 2, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccc(C)nc2)cc1
InChIKey: LORBWCXDBZZGAT-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 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 384.41, ALogP 4.2, HBA 6, HBD 2, PSA 97.75, QED 0.66
Compound (SMILES): CN(Nc1ccc(C(F)(F)F)c(Cl)n1)C(=O)CCl
InChIKey: GTYGELJZWATVIL-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.08, ALogP 2.78, HBA 3, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(COCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)cc21
InChIKey: BDWGJXBHMPCANL-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 = 522.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 580.51, ALogP 7.39, HBA 6, HBD 1, PSA 80.73, QED 0.23
Compound (SMILES): C=CC(=O)N1CC[C@]12C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
InChIKey: IDTDZMWNYMXUDY-RYECUYIGSA-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 = 558 nM (pChEMBL 6.25)
Descriptors: MW 519.61, ALogP 5.28, HBA 8, HBD 0, PSA 90.96, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)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](C)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: XMIXCGBPZNUDIF-VRACNRBSSA-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 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1879.13
Compound (SMILES): O=S(=O)(NCC1CC1)c1ccccc1
InChIKey: ZEEQKMBWAJJCNO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 410000 nM (pChEMBL 3.390000104904175)
Descriptors: MW 211.29, ALogP 1.37, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cl.O=C(CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)Nc1ccccc1
InChIKey: OKGPHIBPHOYCDO-MELYUZJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 642.17 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.32, ALogP 3.05, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccncc2)n1)C(=O)NCc1ccccc1
InChIKey: CWLQVFRMYVBVQR-VWLOTQADSA-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 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 568.08, ALogP 4.78, HBA 5, HBD 5, PSA 135.65, QED 0.07
Compound (SMILES): O=C1NC2(CCN(CC3CCOCC3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIKey: KMISAZMEDOBEJT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.42, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cc2ccc(CN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SYSHFNAPMVBRGB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841, ALogP 9.03, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): CS(=O)(=O)/C=C/C#N
InChIKey: QAJYKGIAZXWHAX-DUXPYHPUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 131.16, ALogP 0.07, HBA 3, HBD 0, PSA 57.93, QED 0.47
Compound (SMILES): COc1cc(-c2ncc(F)c(Nc3ccc4cc(C)cc(N)c4c3)n2)cc(OC)c1OC
InChIKey: NVPRTQNSZPAAGB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.47, ALogP 5.1, HBA 7, HBD 2, PSA 91.52, QED 0.41
Compound (SMILES): Oc1noc2cccc(Nc3ccc(-c4ccccc4C(F)(F)F)cc3)c12
InChIKey: QYAQTFQNYDVHQT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 370.33, ALogP 5.96, HBA 4, HBD 2, PSA 58.29, QED 0.47
Compound (SMILES): Cc1cc(-c2nn([C@@H]3CCCN(C(=O)[C@H](C)Cl)C3)c3ncnc(C)c23)ccc1Oc1ccc2c(c1)ncn2C
InChIKey: ALSMWKJTQFPHTI-GHTZIAJQSA-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 = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 544.06, ALogP 5.58, HBA 8, HBD 0, PSA 90.96, QED 0.27
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccn2)cc1
InChIKey: UNFDJHFGKZUZCU-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): Cc1cccc(C2CC(=O)C(=CNCCN(C)C)C(=O)C2)c1
InChIKey: XRFRRARYHSCLPW-VBKFSLOCSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 300.4, ALogP 2.05, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(O)c2)n1
InChIKey: KCTPHIOYWMANBF-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 MST analysis
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 290.32, ALogP 1.02, HBA 7, HBD 4, PSA 99.53, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCC[C@]1(O)C[C@H](CC(=O)[O-])C[N+](C)(C)C1
InChIKey: YADSEVYQFYJUIK-UPVQGACJSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Binding affinity to rat heart mitochondria CPT1 assessed as inhibition constant incubated for 3 to 6 mins by Liquid scintillation counting method
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.64, ALogP 4.44, HBA 3, HBD 1, PSA 60.36, QED 0.31
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(N[C@@H]4CCNC4)c3n2)cn1
InChIKey: JAJSIWPSPROYAQ-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.36, ALogP 3.48, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CCc1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)nccn12
InChIKey: ZBHRMBTXAQKWCM-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 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 481.48, ALogP 4.57, HBA 6, HBD 1, PSA 85.75, QED 0.45
Compound (SMILES): Oc1noc2cccc(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: VPTQRQPIWFBHFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.33, ALogP 5.07, HBA 5, HBD 2, PSA 67.52, QED 0.55
Compound (SMILES): COc1cc(CNCCO)nc(Nc2ccccc2O)n1
InChIKey: UBWAHEQCCPLVBR-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 MST analysis
Measurement: Kd = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.32, ALogP 1.02, HBA 7, HBD 4, PSA 99.53, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIKey: GLPJRTYLIVEELP-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 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 570.51, ALogP 5.35, HBA 7, HBD 2, PSA 122.79, QED 0.28
Compound (SMILES): Cc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1ccccc1
InChIKey: ZFBSIHRLEZLPOG-SDNWHVSQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 5.06, HBA 4, HBD 0, PSA 60.17, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(CC2CCCCC2)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: JRWNLCLWYXHXBT-BVDVTYOLSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.72, ALogP 0.77, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C(=O)CCC3)cc1
InChIKey: ZDXQXBYRSSKFPO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.38, ALogP 3.33, HBA 4, HBD 2, PSA 71.33, QED 0.57
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: BMFNHABDCVOAHO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.48, ALogP 2.74, HBA 7, HBD 3, PSA 104.96, QED 0.57
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)CC4C3)cc21
InChIKey: UFWFRIFXHMKCFZ-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 = 671.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 581.59, ALogP 6.74, HBA 7, HBD 1, PSA 89.96, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)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](CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JHBMFEYJXZTCEA-FXIKPESISA-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 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1780.05
Compound (SMILES): Nc1cccc(C(=O)Nc2cccc(NC(=O)CO)c2)c1
InChIKey: ZUYJLZNGQZIENF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 1.45, HBA 4, HBD 4, PSA 104.45, QED 0.64
Compound (SMILES): O=C(O)c1cc2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc2s1
InChIKey: LSYBJDLZMFIXCJ-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 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 583.54, ALogP 8.4, HBA 6, HBD 1, PSA 75.8, QED 0.24
Compound (SMILES): Cc1cc(-c2nc(C(=O)O)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: JBZUEANEUIRTBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.35, ALogP 2.3, HBA 5, HBD 1, PSA 77.12, QED 0.8
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2c(Cl)cccc2Cl)CC1=O
InChIKey: RAVZCHNYNOQUND-BENRWUELSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.27, ALogP 3.04, HBA 4, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)c(C)c3)c3c(N)ncnc32)C1
InChIKey: UYXYRAKKUCLNAF-GOSISDBHSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.55, ALogP 3.57, HBA 10, HBD 1, PSA 129.35, QED 0.37
Compound (SMILES): C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: SQTAVUCHOVVOFD-PTDIAZOFSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.63, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)cn1
InChIKey: ABISBLYRQGXUTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 146.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 504.37, ALogP 5.73, HBA 7, HBD 2, PSA 89.03, QED 0.33