lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)(C)CCCC)c(C(=O)NC)c1O
InChIKey: CXPMTKHXFGCIMW-ZWKOTPCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.58, ALogP 5.94, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CC(CC(=O)O)c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: DTMKWLBIPIJVEE-YOFSQIOKSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.6, ALogP 5.36, HBA 5, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): CC(C)(C)CC(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1
InChIKey: KPPDQYCGRCZHMK-OALUTQOASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.63, ALogP 3.74, HBA 4, HBD 2, PSA 95.58, QED 0.47
Compound (SMILES): O=C(Oc1ccccc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: WUPDUYZTCXMGML-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 292.34, ALogP 3.73, HBA 2, HBD 1, PSA 45.33, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccccc2)c(Cl)cc1Cl
InChIKey: WTYIFSNJHUSAJN-QGMBQPNBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.22, ALogP 2.83, HBA 5, HBD 1, PSA 98.82, QED 0.51
Compound (SMILES): CCn1cc(-c2nc(C)c(C(=O)N3CCCCCC3)s2)c2cccnc21
InChIKey: XYYYLVUGGHLMPH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 368.51, ALogP 4.5, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3ccc(Cl)cc3)ccc(O)c2N1
InChIKey: FRAHTXRIDLUEJY-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 = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 376.84, ALogP 2.63, HBA 5, HBD 4, PSA 90.82, QED 0.44
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)NCC(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: ZTHQSIAJTRVZTG-QPJJXVBHSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.47, ALogP 0.94, HBA 8, HBD 4, PSA 169, QED 0.17
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)NCC2(N)CCNCC2)cc1
InChIKey: UCGQRAFESYCAPJ-ODTVBPJYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 938.43, ALogP 2.09, HBA 11, HBD 9, PSA 279.91, QED 0.08
Compound (SMILES): COC1CCCC2(CCNCC2)CNc2nc(n3ncc(C(C)C)c3n2)NCc2ccccc2OC1
InChIKey: XSKBBXDFCDHKGM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 493.66, ALogP 4.22, HBA 9, HBD 3, PSA 97.63, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCNCC4)c3c2)CC1
InChIKey: TYIICAUISBPJBV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 570.69, ALogP 5.28, HBA 7, HBD 3, PSA 77.04, QED 0.25
Compound (SMILES): CCOC(=O)COc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C
InChIKey: FOMWYPGWNGTFQR-HSVJZKSBSA-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 735.74, ALogP 4.55, HBA 12, HBD 1, PSA 193.51, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LYYCGWDNOIGZCS-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 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 538.05, ALogP 2.92, HBA 6, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): N#Cc1ccccc1CN1CCc2[nH]c(NCc3ccccc3)nc(=O)c2C1
InChIKey: BLSLJZGXLAJSCY-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 371.44, ALogP 2.81, HBA 5, HBD 2, PSA 84.81, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O
InChIKey: WDMNRYZDTZMQOS-KEXXGOCASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 468.51, ALogP 2.37, HBA 5, HBD 4, PSA 173.36, QED 0.22
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C3CC3)cnc21
InChIKey: DUSDTTAHLDPXMY-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 443.51, ALogP 3.06, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): COc1cc(SCCC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: GCOUXUZPHCLXJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 309.35, ALogP 3.25, HBA 4, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): Cc1cccc(F)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: IUTHEOCJFAFDRT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 497.54, ALogP 6.76, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-n1c(CBr)nc2c(sc(=S)n2-c2cccc(Cl)c2)c1=O
InChIKey: YHHMDJKECXKKGS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.85, ALogP 5.53, HBA 8, HBD 0, PSA 58.28, QED 0.25
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C3=CCOCC3)c(C)nc21
InChIKey: FALZOWANVMDHFY-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.58, ALogP 3.29, HBA 9, HBD 2, PSA 124.32, QED 0.44
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cc4cc(-c5csc(C(=O)NCC(F)(F)F)c5)cnc4[nH]3)cc2)CC1
InChIKey: PPDSOZHOCMKIED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 543.62, ALogP 4.88, HBA 6, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): CN1Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc2C1=O
InChIKey: OQYZOBBQAYXBJR-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 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 530.59, ALogP 2.44, HBA 9, HBD 2, PSA 125.05, QED 0.51
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12
InChIKey: XFPINXVUMYRJFL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 367.41, ALogP 3.4, HBA 6, HBD 1, PSA 97.18, QED 0.55
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: GOVDXTMTDHMHNP-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 466.33, ALogP 4.89, HBA 4, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: UYOXCQWGPIVWNX-PXLJZGITSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 984.05, ALogP 8.6, HBA 16, HBD 3, PSA 184.75, QED 0.08
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCC3)nc2C2CC3(CCCC3)N=C21
InChIKey: HEAHQDXIJFEHHT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 326.44, ALogP 3.43, HBA 3, HBD 1, PSA 61.35, QED 0.9
Compound (SMILES): CNC1CCc2nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n2-c2ccc(Cl)cc21
InChIKey: NNQZGZALFWHWGN-JTQDMSAYSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.95, ALogP 4.63, HBA 6, HBD 1, PSA 64.86, QED 0.66
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2)n[nH]c(=O)c1C
InChIKey: DJZCEHUMLZCKBG-JHCNFFOBSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 670.64
Compound (SMILES): Cc1cccc(C)c1N1CCC(n2c(=O)n(Cc3ccccc3C#N)c3ccccc32)CC1
InChIKey: SDCMJRUZRZVKIL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 436.56, ALogP 5.18, HBA 5, HBD 0, PSA 53.96, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(F)c(Br)c1
InChIKey: AXRPDGLNFPRTNF-ORCRQEGFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.18, ALogP 4.26, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@@H]4CNC[C@@H](F)C4)nc4ccsc34)c[nH]c12
InChIKey: DHZKWPMYADCRCR-KBPBESRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.5, ALogP 4.07, HBA 7, HBD 3, PSA 106.49, QED 0.39
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(Cc4ccccc4)c3c2)CC1
InChIKey: HGPMMTMGXICYTI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 563.66, ALogP 6.33, HBA 6, HBD 2, PSA 65.01, QED 0.24
Compound (SMILES): CC(C)c1cc(-c2cncn2Cc2ccccc2)c(O)cc1O
InChIKey: VCWCJQJNXDWRRC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.38, ALogP 4.13, HBA 4, HBD 2, PSA 58.28, QED 0.76
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccccc3)cc12
InChIKey: RXRVQUSZLXTZOB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 322.41, ALogP 3.49, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.Cl
InChIKey: DGWKCDJLDBTAPQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.01318 nM (pChEMBL 10.880000114440918)
Descriptors: MW 358.39, ALogP 1.6, HBA 6, HBD 4, PSA 100.05, QED 0.44
Compound (SMILES): Cc1ccc2c(C(C)n3nc(C)c4c(N)ncnc43)nn(-c3cccnc3)c2c1
InChIKey: QKCKDYYZJYFSBY-UHFFFAOYSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.45, ALogP 3.37, HBA 8, HBD 1, PSA 100.33, QED 0.51
Compound (SMILES): CC(C)Cc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: WWARMJYUYZKGTE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 271.36, ALogP 3.06, HBA 2, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): Nc1cc(-c2cc(C3CCNCC3)n[nH]2)ccn1
InChIKey: QRDADMUYUNCQDD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 198.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 243.31, ALogP 1.52, HBA 4, HBD 3, PSA 79.62, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1)C(F)(F)F
InChIKey: MTXDMTPPFNPSCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.48, ALogP 6.41, HBA 3, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): O=C(O)CC(O)(CCc1ccc(N2CCOCC2)cc1)C(=O)O
InChIKey: KZTQSSNFXUGOCP-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 323.35, ALogP 0.75, HBA 5, HBD 3, PSA 107.3, QED 0.68
Compound (SMILES): Cc1cccc([C@H](C)Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)n1
InChIKey: HMLYVGRKDWVWLJ-JTQLQIEISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells preincubated for 30 mins followed by AMP addition and measured after 45 mins by plate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 379.38, ALogP 1.25, HBA 8, HBD 2, PSA 131.44, QED 0.55
Compound (SMILES): CC1(CC/C=N/Nc2nc3ccccc3s2)CCc2cc(OCc3ccc(F)cc3)ccc2O1
InChIKey: XZZBEVKWMQCPFH-MUFRIFMGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha transfected in african green monkey COS7 cells assessed transcriptional activation incubated for 24 hrs by luciferase assay
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 475.59, ALogP 6.98, HBA 6, HBD 1, PSA 55.74, QED 0.22
Compound (SMILES): CO[C@H]1CC[C@H](c2nc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c(F)cnc3[nH]2)CC1
InChIKey: WKXADXFEINTISP-SAABIXHNSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as luciferase activity by Bright-Glo luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.53, ALogP 5.69, HBA 5, HBD 1, PSA 80.34, QED 0.44
Compound (SMILES): CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)CCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)nc1)C(=O)O
InChIKey: MBUYUWBEGSYTEC-FWIWLVIWSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Binding affinity to 6-His tagged sortilin (unknown origin) assessed as equilibrium dissociation constant by MST analysis
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 892.08, ALogP 3.81, HBA 14, HBD 5, PSA 223.36, QED 0.05
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: IPGYSZCABXGCLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 295.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 509.49, ALogP 3.12, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): CN(c1ccccc1)c1cc(C(F)(F)F)nc(OCCC(=O)O)n1
InChIKey: POTMBUSFAIMECV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.29, ALogP 3.12, HBA 5, HBD 1, PSA 75.55, QED 0.87
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CC[C@H](N)C4)nc4ccsc34)c[nH]c12
InChIKey: BJUVKGRXPAYTCZ-STQMWFEESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 425.5, ALogP 4.38, HBA 6, HBD 3, PSA 96.69, QED 0.42
Compound (SMILES): CC(O)CN1CCCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CMZINDIOOQTQCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.57, ALogP 3.19, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)NCC(C)C)c3)nc2c1
InChIKey: ZVYJXZVOFLDMLW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.29
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: HYVFCOFSKAKNHX-XPJNUEMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 435.92, ALogP 2.74, HBA 6, HBD 2, PSA 103.39, QED 0.75
Compound (SMILES): N#Cc1c(-c2cc3ccccc3[nH]c2=O)cc(-c2cccc(O)c2)nc1S
InChIKey: LCCIRVAZWPINKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.42, ALogP 4.12, HBA 5, HBD 3, PSA 89.77, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C[C@H]2CC[C@H](CC2)NC(=O)COc2c(Cl)cccc2COc2ccc(cc2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: MPKSGGUKNJGCBN-ZFIVKTHJSA-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 717.31, ALogP 5.29, HBA 6, HBD 4, PSA 134.86, QED 0.29
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3=CCOCC3)cc12
InChIKey: GWFVXLVMQSOGCS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.42, ALogP 2.62, HBA 5, HBD 1, PSA 63.27, QED 0.93
Compound (SMILES): C#Cc1cn([C@@H]2S[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: NHBKCPSDMWHHLZ-QYVSTXNMSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human N-terminal GST-tagged haspin (470 to end residues) expressed in baculovirus infected Sf9 cells using histone H3 peptide as substrate by ADP-Glo kinase assay
Measurement: IC50 = 0.155 nM (pChEMBL 9.8100004196167)
Descriptors: MW 331.36, ALogP 0.64, HBA 8, HBD 3, PSA 145.95, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(N2CCN(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
InChIKey: BSNCXJCKUNBRIZ-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 4296 nM (pChEMBL 5.369999885559082)
Descriptors: MW 489.5, ALogP 2.45, HBA 6, HBD 3, PSA 108.7, QED 0.58
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCOCC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: PSGXBUYMTDAVIF-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 519.4, ALogP 5.08, HBA 5, HBD 3, PSA 86.46, QED 0.38
Compound (SMILES): NCCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: RFLLKKLVSPBDNC-COPLHBTASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.22
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1O
InChIKey: AHVGLDJPZAVROH-SXGWCWSVSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 40550 nM (pChEMBL 4.389999866485596)
Descriptors: MW 386.39, ALogP 3.55, HBA 7, HBD 1, PSA 109.98, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCc3cc(Cl)cc(Cl)c3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FHPKOUILXQUEDN-IQNBLMFKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 40.19 nM (pChEMBL 7.400000095367432)
Descriptors: MW 683.77, ALogP 7.69, HBA 6, HBD 3, PSA 98.58, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: XEJHCDNMHMPOBK-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 285.3, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc4cc[nH]c34)nn2)nc(N)n1
InChIKey: SVCYCYNYJHLYHC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 7861.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccoc2)c1
InChIKey: SDCHVTOBNSCSJE-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.45, ALogP 4.08, HBA 4, HBD 2, PSA 77.49, QED 0.66
Compound (SMILES): COC(=O)[C@H](C)NCc1ccc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC5)cn4)c3C)c2C)nc1
InChIKey: XXYALSWKUJAOER-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 756.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 620.75, ALogP 5.51, HBA 8, HBD 3, PSA 125.55, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(C)c1
InChIKey: LQTVAUXVVJHTQY-NRSPTQNISA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.6, ALogP 6.3, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC5)cc4n3)cc12)c1cccc(F)c1
InChIKey: MKXZMZDWXMAKDR-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 496.55, ALogP 4.87, HBA 6, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2F)c1Cl)c1ccc2c(n1)CCN(CCO)C2
InChIKey: NRIBRJGMKCTZOP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 21.61 nM (pChEMBL 7.670000076293945)
Descriptors: MW 425.89, ALogP 4.14, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UWUFZBBTPNPUEY-NDWCYBODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1204.45
Compound (SMILES): CCOc1cc2c(cc1OCC)-c1c(-c3ccc(F)cc3)c(/C=N/c3ccc(O)cc3)c(-c3ccccc3)n1CC2
InChIKey: MZLFKKSHGUCZMK-SEBMTOOBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein (unknown origin) expressed in MDCK-MDR1 cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 546.64, ALogP 8.44, HBA 5, HBD 1, PSA 55.98, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6cccc(C)c6)c(=O)c45)cc3F)c2cc1OC
InChIKey: MGGANBWHQUWTFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 548.57, ALogP 7.14, HBA 7, HBD 2, PSA 98.36, QED 0.22
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc(Cl)c(Cl)c2[nH]c3c(c12)CC1(CC3)CCN(C(=O)CO)C1
InChIKey: KYQRKIWGIGWDFZ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 501.34, ALogP 4.59, HBA 4, HBD 2, PSA 74.15, QED 0.54
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6CC5CN6)cn4)ncc3F)ccc2nn1C
InChIKey: UHTVRDCQODDDFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 458.55, ALogP 3.98, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccc(F)cc1F
InChIKey: HNMBTZKYHKSCNH-BTYIYWSLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 561.59, ALogP 1.56, HBA 6, HBD 6, PSA 165.73, QED 0.18
Compound (SMILES): CCOc1ccc(-c2c(C=O)c(-c3ccco3)n3c2-c2cc(OCC)c(OCC)cc2CC3)cc1OCC
InChIKey: SQFLBKQVDDVYDL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein (unknown origin) expressed in MDCK-MDR1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 515.61, ALogP 7.05, HBA 7, HBD 0, PSA 72.06, QED 0.2
Compound (SMILES): O=C(NCC(F)(F)F)c1cncc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)c1
InChIKey: GTXONKYCTWPXEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2cccc3c2OCO3)c(N)n1
InChIKey: RWRVJGJHBRRRAI-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 318.29, ALogP 0.36, HBA 9, HBD 3, PSA 165.44, QED 0.53
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AANQUQOXAFJDFZ-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 831.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.89, ALogP 3.74, HBA 5, HBD 2, PSA 79.6, QED 0.7
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: RXSINYBSAXNKEJ-PXLJZGITSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1042.09
Compound (SMILES): COc1ccc2[nH]c(=O)c(-c3cc(-c4cccc(O)c4)[nH]c(=O)c3C#N)cc2c1
InChIKey: KNMUTGAFQMSUSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.38, ALogP 3.14, HBA 5, HBD 3, PSA 118.97, QED 0.5
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CC1CC1
InChIKey: KGQVFHLTHDWEEJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 19.18 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.18, ALogP 3.61, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc(O)cc2)cnc1N
InChIKey: HMVOCICCTIDOOG-YVEFUNNKSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 368.44, ALogP 2.62, HBA 5, HBD 3, PSA 108.55, QED 0.71
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: ZKAKSFVINDWSEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.55, ALogP 4.27, HBA 8, HBD 1, PSA 79.3, QED 0.48
Compound (SMILES): Clc1cccc(NCc2cccc(OCc3ccccc3)c2)c1
InChIKey: CIANNNXVUQETDX-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 323.82, ALogP 5.53, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)NC(C)c3cccc(F)c3)cn4C)ccn2n1
InChIKey: WPOMDFBNOALBRN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 498.56, ALogP 5.11, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1cnc2c(N)ncnc21
InChIKey: HXBJKNSLVVFWFY-UHFFFAOYSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.84, ALogP 3.41, HBA 8, HBD 1, PSA 100.33, QED 0.51
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCc1ccccc1
InChIKey: LLKFFEORXQCHEQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 394.27, ALogP 4.83, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C(NCC(F)(F)F)c1cccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)n1
InChIKey: FCZNMMNTWMSUIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: IELXVRGBXDSTMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 576.63, ALogP 7.63, HBA 8, HBD 1, PSA 87.5, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)N(Cc2cccc(C)c2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIKey: LUTLFAAGDXVKQV-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 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.6, ALogP 5.74, HBA 4, HBD 1, PSA 67.87, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](C)NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1
InChIKey: RSPOVGREJRFLGM-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.29
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3)s2)=C(O)C1
InChIKey: FIYANPCLDSDSNU-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 28990 nM (pChEMBL 4.539999961853027)
Descriptors: MW 450.6, ALogP 6.9, HBA 5, HBD 2, PSA 74.6, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: BTKRWKKHLIWZCM-QCDWPBSNSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 658.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: PNXFHMRFEKEVON-LCQMPJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 ET domain (601 to 683 residues) (unknown origin) by SPR analysis
Measurement: Kd = 5427 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1262.49
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)on5)cc4)c23)cn1
InChIKey: GHDVJWMWXFSAGW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.6, ALogP 5.72, HBA 8, HBD 3, PSA 126.55, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(N2CCC2)c1
InChIKey: CTKLRBUXLAQKDK-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.53, ALogP 4.38, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): COCCn1cc(-c2ccc(C)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: QCLJQTOGBRCCMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 634.71, ALogP 7.39, HBA 9, HBD 2, PSA 107.73, QED 0.15
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1
InChIKey: GXDUGFATCFNLPD-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.5, ALogP 1.28, HBA 7, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(s1)-c1ccccc1S(=O)(=O)C3)CC2
InChIKey: RSQYBMWYQIQBLX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 469.58, ALogP 4.48, HBA 6, HBD 0, PSA 72.91, QED 0.57
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc4cnccc4cc23)n1
InChIKey: PUALMDIOHBZAKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: GMTGHABHNFHVDN-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 522.6, ALogP 6.33, HBA 7, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): Cc1ccc(Nc2nc(N)c(C(=O)Nc3c(C)cccc3Cl)s2)cc1
InChIKey: MAHKPOCQJPHDDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.88, ALogP 4.99, HBA 5, HBD 3, PSA 80.04, QED 0.6