lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ncccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: CVQAFQHAQPACLD-HSZRJFAPSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.96, ALogP 3.98, HBA 6, HBD 2, PSA 117.18, QED 0.4
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2nnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: KNVOFWNBZNIMKY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 563.59, ALogP 1.94, HBA 12, HBD 0, PSA 133.39, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cccc(OC(F)(F)F)c4)ccc23)cc1
InChIKey: XQIUCBUCSPQEJO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.38, ALogP 4.5, HBA 5, HBD 4, PSA 116.34, QED 0.26
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(N)=O)C(C)C)c1
InChIKey: MSKAIELHPGTGHE-MCHZRRGRSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 1269.64
Compound (SMILES): CCO/N=C/c1ccc(OCCC(C)CCN2CCN(c3ccnc(N)c3)C2=O)cc1
InChIKey: SRJKGDFZRYDLKM-YZSQISJMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 425.53, ALogP 3.77, HBA 6, HBD 1, PSA 93.28, QED 0.44
Compound (SMILES): Cc1ccccc1C[n+]1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1.[Br-]
InChIKey: SXYXVHCWGYVMER-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.44, ALogP 4.32, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)C(C(=O)N(C)C)C2
InChIKey: IBKDXOWKAHOVAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.52, ALogP 4.57, HBA 5, HBD 0, PSA 68.31, QED 0.57
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCc1ccccc1Cl
InChIKey: BONIQJSCNDUKGL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 310.18, ALogP 3.56, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): CC(=O)N1c2ccc(-c3ccsc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: VDHPCDUFNMXSRQ-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 1 (49 to 170 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.49, ALogP 4.74, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)c(NC3CCCCC3)n2c1
InChIKey: DYZAVWUONBQKCB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 29420 nM (pChEMBL 4.53000020980835)
Descriptors: MW 508.62, ALogP 6.12, HBA 6, HBD 1, PSA 75.94, QED 0.23
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccc(C(F)(F)F)cc4)cc(Cl)cc32)cc(C)c1F
InChIKey: QRIAJIVDARKHTF-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 516.97, ALogP 6.59, HBA 4, HBD 1, PSA 33.09, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1
InChIKey: RWZROUGAIMYXDL-XNTDXEJSSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 416.41, ALogP 5.02, HBA 6, HBD 2, PSA 124.42, QED 0.44
Compound (SMILES): O=C(NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)[C@H]1CC[C@H](C(F)(F)F)CC1
InChIKey: BDSSSOFJCDIACE-JBPLVUINSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.72, ALogP 8.29, HBA 3, HBD 2, PSA 58.56, QED 0.29
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc(-c5ccccc5)c[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: LFWRFHRONFZMNA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 470.51, ALogP 3.79, HBA 8, HBD 2, PSA 96.78, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1
InChIKey: UUDDDBCSZSMFDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.4, ALogP 4.56, HBA 6, HBD 2, PSA 107.75, QED 0.71
Compound (SMILES): COc1cc(C(=O)NC2CCCCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: IRCDNPBWELYZBD-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 492.62, ALogP 4.41, HBA 7, HBD 2, PSA 99.69, QED 0.62
Compound (SMILES): Cc1nc(-c2ccccc2)sc1COc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: DBKGUYHWHYTMGG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 403.48, ALogP 3.56, HBA 6, HBD 1, PSA 93.56, QED 0.65
Compound (SMILES): O=C(c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: GUUIRIMAQGOLHT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) using H-ras as substrate
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 555.48, ALogP 5.84, HBA 5, HBD 0, PSA 52.29, QED 0.26
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC(N)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: HUKKZVQQLCITFK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.02, ALogP 3.83, HBA 6, HBD 2, PSA 62.35, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C)cc2)OC1=O
InChIKey: LXSHLGKPFRFVQV-DDPFVEHASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 324.46, ALogP 5.99, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C(C)N4CCCC4)C5)ncc3F)cc2n1C(C)C
InChIKey: AGNLNZIKBGWSFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.65, ALogP 5.17, HBA 8, HBD 1, PSA 92.07, QED 0.35
Compound (SMILES): Cc1ncccc1-c1cc(F)cc(N2CC(N3CCN(c4ncccn4)CC3)CC2=O)c1
InChIKey: KRTLYJDCOZBDAH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.5, ALogP 2.91, HBA 6, HBD 0, PSA 65.46, QED 0.63
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3F)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1
InChIKey: FRWNZJJKXSGFNJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 554.33, ALogP 7.13, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: JRIVTLCAZKSBNE-XSTSSERXSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 807.05, ALogP 0.29, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(O)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: ZDTIJWKWNYJIAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 464.61, ALogP 4.88, HBA 7, HBD 2, PSA 74, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1F
InChIKey: YSLYCKPTUCUCPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.42, ALogP 3.72, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIKey: NYICKBDGGNYVTC-HJPURHCSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 466.49, ALogP 4, HBA 6, HBD 1, PSA 78.15, QED 0.45
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(-c2cscn2)cc(-c2nn[nH]n2)c1
InChIKey: BCRZPXIIINLQPD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length CBP bromodomain (R1081 to G1197 residues) expressed in bacterial expression system measured after 1 hr by bromoscan method
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.48, ALogP 3.84, HBA 8, HBD 2, PSA 122.75, QED 0.42
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4ccncc34)c12
InChIKey: BJKLUCNVBMHLON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1ccc([C@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)CCC(=O)O)cc1
InChIKey: IMCKLZUIKDKRAW-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.57
Compound (SMILES): CN1CCN(c2cccc(CN(C)C3CCCc4cccnc43)n2)CC1
InChIKey: AISQVXALLKVKPM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.5, ALogP 2.74, HBA 5, HBD 0, PSA 35.5, QED 0.85
Compound (SMILES): S=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1CC1CC1
InChIKey: BJCCOXOEBNDHTO-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.88, ALogP 5.1, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3NS(=O)(=O)C(F)(F)F)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: ZSRGSCRWQASAIX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 576.69, ALogP 7.69, HBA 4, HBD 3, PSA 90.54, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)N(C)c2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: ODLBIBMZAHIRHI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 511.67, ALogP 6.63, HBA 5, HBD 2, PSA 90.04, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: WCIDSNIXNCYSPH-HPMQQOSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 544.51, ALogP 1.64, HBA 11, HBD 5, PSA 189.28, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
InChIKey: HNUAUXSTGWMXRF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3ccnc(C(N)=O)n3)c2)C1=O
InChIKey: WKCIEFRRQOMUIG-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.35, ALogP 0.19, HBA 5, HBD 2, PSA 109.41, QED 0.76
Compound (SMILES): O=C(O)c1cccc(CCCCCC(=O)N2CCOC2=O)c1
InChIKey: BWUSZSYYPXVRFT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.33, ALogP 2.47, HBA 4, HBD 1, PSA 83.91, QED 0.78
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)c1
InChIKey: FXXJEARPECYZCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.45, ALogP 4.78, HBA 7, HBD 1, PSA 92.05, QED 0.45
Compound (SMILES): CCCC1=N[C@@H](C(C)C)C(=S)Nc2ccc(Cl)cc21
InChIKey: UPNFZYPJLIRMOO-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.85, ALogP 4.71, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): COc1ccc2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
InChIKey: CVVFFHZTMHQOMZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 432.46, ALogP 4.73, HBA 7, HBD 1, PSA 86.58, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccccc1Br
InChIKey: SXTDAAVJTRESPK-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.41, ALogP 3.15, HBA 8, HBD 1, PSA 76.05, QED 0.63
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIKey: WRRIRYQLTJZUKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 1.75, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CC(C)CCn1cnc2c(Nc3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: WSJUVPWAZCBRTD-SAABIXHNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.54, ALogP 4.3, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1
InChIKey: VZKJWTFPORBEEH-LOSJGSFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.65, ALogP 4.43, HBA 5, HBD 2, PSA 114.09, QED 0.41
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1nnnc1CN3S(C)(=O)=O
InChIKey: SETHAJZDJPUZDW-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.49, ALogP 2.47, HBA 8, HBD 1, PSA 123.22, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1OC
InChIKey: OQWXYIJGZBJBGH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.55, ALogP 3.4, HBA 8, HBD 4, PSA 137.41, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccc(Cl)cc2)cc1
InChIKey: PCIGRGMZILRUGD-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.32, ALogP 4.9, HBA 3, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CC3)nc2N(C)C1=O
InChIKey: NEIVLVMGHRRCDM-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 496.49, ALogP 5.21, HBA 5, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1)C(F)(F)F
InChIKey: FLOKUNMZCPFDCT-AWEZNQCLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.48, ALogP 3.76, HBA 6, HBD 0, PSA 81.5, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c1
InChIKey: DODAHQKFKYWPAF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 27040 nM (pChEMBL 4.570000171661377)
Descriptors: MW 328.39, ALogP 2.79, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4c(F)cc(/C=C5\CC(=O)NC5=O)cc4F)cs3)CC2)nc1
InChIKey: JBXCOICBVXWFCU-CNHKJKLMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 525.58, ALogP 4.17, HBA 8, HBD 1, PSA 97.31, QED 0.37
Compound (SMILES): C#Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: SKCCODGJEHKWHO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin) preincubated with NADPH followed by DBF substrate addition after 30 mins by fluorescence based assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 217.27, ALogP 3.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): Cc1cc2c(=O)[nH]ncc2nc1N1CCC(OCC2(C)CC2)CC1
InChIKey: LSGPWLLMJNFOJS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.42, ALogP 2.41, HBA 5, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=NN1CCOCC1
InChIKey: VTWBVNZLNQXFIV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 249.24, ALogP 0.81, HBA 4, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): Cn1ccnc1C(O)(c1ccnc(F)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: UCUWSCFHYLUMMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.34, ALogP 5.76, HBA 5, HBD 1, PSA 63.83, QED 0.33
Compound (SMILES): NCc1ccc(-c2ncccn2)cc1
InChIKey: NCQYEJBFHRMHKN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 185.23, ALogP 1.6, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): Cc1ccc(Cn2nnc3cc(C(N)=O)ccc32)cc1
InChIKey: MUVXJTHQYDWBAM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human full length C-terminal flag/His-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.3, ALogP 1.89, HBA 4, HBD 1, PSA 73.8, QED 0.79
Compound (SMILES): CN1c2cc(-c3ccncc3)sc2C(=O)NC1(C)C
InChIKey: IGGVZMGXHOUJJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 273.36, ALogP 2.73, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): Cl.NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: DRGIZFGSEKSFIC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Slow binding inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 substrate
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 335.45, ALogP 2.83, HBA 5, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): CN(C)Cc1ccc(N2CCC(N(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl
InChIKey: CZZPLRLKDXRERC-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human C-terminal His6-tagged OSC expressed in Pichia pastoris GS115 using 2,3-oxidosqualene as substrate after 90 mins by 1H NMR method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.99, ALogP 3.69, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: OKMNJCSWWXNIJM-OIDKVKGJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1558.93
Compound (SMILES): Cc1ccccc1CNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: MKVRLRPVYJXCMO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 362.43, ALogP 2.38, HBA 5, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIKey: AHAVPKAZYJDKPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 1.36, HBA 6, HBD 1, PSA 66.93, QED 0.83
Compound (SMILES): O=S(=O)(Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: RHNPKEKHLZQMJA-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 88.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2C#N)CC1C1CC1
InChIKey: SMZOVOYIYNDCGX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.42, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: LNKLNUAMTRHBLB-GCDKHYDKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin incubated for 5 mins using BAPNA as substrate by colorimetric assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3140.74
Compound (SMILES): COc1ccc(S(O)(O)N2CCSc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc32)cc1
InChIKey: FFHSVTVSFKWYGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 489.46, ALogP 5.64, HBA 6, HBD 3, PSA 73.16, QED 0.48
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)c(F)c2)c1
InChIKey: FBTXCROSIHTIDC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.36, ALogP 5.22, HBA 4, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): c1cc2ccc3cc2cc1CNCCOCCNCc1ccc2ccc(cc2c1)CNCCOCCNC3
InChIKey: GAVOKMJEFXZQJQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 assessed as reduction in abasic sites DNA cleavage using 6-FAM/TAMRA labelled 17-Tphi as substrate by fluorescence-based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 512.7, ALogP 4.1, HBA 6, HBD 4, PSA 66.58, QED 0.28
Compound (SMILES): Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)ccn1
InChIKey: GMIIBGMXAFTTLG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.48, ALogP 3.12, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CC(C)(O)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: IPPAERJETDTXRQ-GEPVFLLWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 534.63
Compound (SMILES): Cn1cc(NC(=O)c2ccc(F)c(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6c(S(=O)(=O)[O-])cccc6c5S(=O)(=O)[O-])n(C)c4)ccc3F)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZRBPWCNMBCYVML-UHFFFAOYSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1151.11
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)o1
InChIKey: USKBFUMRSGYUDN-IIYBCFIJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 751.69, ALogP 2.22, HBA 12, HBD 6, PSA 179.41, QED 0.14
Compound (SMILES): COc1ccc(-c2c3c4cc(O)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: BTTNGHZFYUKTRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 570.6, ALogP 5.48, HBA 10, HBD 3, PSA 126.24, QED 0.16
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC1CCN(S(C)(=O)=O)CC1
InChIKey: RFEKAMWNTVLKJF-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 673.83, ALogP 6.07, HBA 9, HBD 1, PSA 107.15, QED 0.23
Compound (SMILES): CC(C)c1ccccc1OCC(C)N1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: OKAFOYKPULJLPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.58, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cc1cc2nc(N3CCCNCC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: ICTAHWCZHDLTMH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 386.9, ALogP 4.29, HBA 4, HBD 1, PSA 33.09, QED 0.73
Compound (SMILES): CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: GMCLRYGENAWMDF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 492.96, ALogP 4.9, HBA 6, HBD 2, PSA 102.32, QED 0.25
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: YSKSTXLCXKYQRX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 419.55, ALogP 4.2, HBA 6, HBD 1, PSA 62.53, QED 0.47
Compound (SMILES): COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: VBDIOKSSYUZONA-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 481.6, ALogP 2.63, HBA 8, HBD 2, PSA 102.93, QED 0.59
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3Cl)ccc12
InChIKey: ICASHIUFLPHUSZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1
InChIKey: AEPLZYGXUVRBBF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.44, ALogP 4.22, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H]1CNC(=O)CO1
InChIKey: JTUOGOXWKQAKOR-OAQYLSRUSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 597.67, ALogP 4.52, HBA 9, HBD 2, PSA 108.1, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCN4CCC(CCO)CC4)cc3o2)cc1
InChIKey: UPKQMPVMJSONLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 465.59, ALogP 5.11, HBA 6, HBD 1, PSA 72.14, QED 0.4
Compound (SMILES): CNC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@@H]12
InChIKey: ALHFDAYGLLKSTJ-RARDXLECSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 327.42, ALogP 3.16, HBA 3, HBD 2, PSA 62.47, QED 0.85
Compound (SMILES): CNC(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Nc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c(C)c1
InChIKey: UWYJLJXDKKINEA-AWRGLXIESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 473.55, ALogP 5.15, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1)C(F)(F)F
InChIKey: VKGADGOKBFTLBI-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.39, ALogP 4.37, HBA 5, HBD 0, PSA 71.15, QED 0.56
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)cc1
InChIKey: MIKJZSSGWVFBKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 376.45, ALogP 3.49, HBA 7, HBD 2, PSA 124.4, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCO)ccc21
InChIKey: CPUYTQLSRRIINE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 458.6, ALogP 6.83, HBA 3, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cccc(F)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: QEPRVEDPLBQHQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 438.5, ALogP 4.03, HBA 6, HBD 0, PSA 62.99, QED 0.32
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2cccc(F)c2F)C1
InChIKey: CJSHXBNQPCUHJC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.36, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): c1cc(-c2ccc3c(c2)NCCO3)c2cc[nH]c2n1
InChIKey: MWKCSCLTUWXKIG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 148000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 251.29, ALogP 3.03, HBA 3, HBD 2, PSA 49.94, QED 0.7
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1cc(N2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: ZENJZLZEKPEWFK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): CCCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: LIVZIVCXWPDYCO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 537.09, ALogP 5.85, HBA 6, HBD 2, PSA 85.25, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc3ncccc3c2)cc1F
InChIKey: ZBWZKAJHOJNAGP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 505.53, ALogP 3.23, HBA 9, HBD 2, PSA 115.33, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1F)[C@H](NCCc1ccc(F)cc1)c1ccccc1
InChIKey: QGKRFJJLXSCEOR-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Induction of human recombinant N-terminal GST tagged-ULK1 (1 to 649 residues) kinase activity expressed in baculovirus infected insect Sf9 cells using MBP as substrate after 60 mins by ADP-glo assay
Measurement: EC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.4, ALogP 4.62, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H]21
InChIKey: YKQQDFBLNIXCDS-IZIIKQMZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 436.48, ALogP 4.16, HBA 3, HBD 1, PSA 77.92, QED 0.74