lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N2Cc3c[nH]c(=O)c4c(C)cc(n34)-c3cc(CS(C)(=O)=O)ccc32)cc1
InChIKey: WCJISXUDMQQHNG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.54, ALogP 3.62, HBA 5, HBD 1, PSA 91.72, QED 0.5
Compound (SMILES): COc1cc(C2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: AXFPGFHGJZYNJW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 810.38, ALogP 6.11, HBA 11, HBD 3, PSA 162.93, QED 0.13
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: RCISSXZVCHNREW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 15.52 nM (pChEMBL 7.809999942779541)
Descriptors: MW 742.32, ALogP 7.26, HBA 8, HBD 3, PSA 121.25, QED 0.09
Compound (SMILES): CC(=O)N1CCOc2c(Cl)cccc21
InChIKey: SAMJJBREYMFVNS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 211.65, ALogP 2.09, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3ccccc3c3nc4ccccn4c23)c1
InChIKey: JZILXDYGBLJHBI-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.34, ALogP 4.61, HBA 5, HBD 0, PSA 73.33, QED 0.35
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(Br)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: HYFUGSZPSPPAPH-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.26, ALogP 5.02, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2F)cc1
InChIKey: KCNAHEWMYWZBSO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 512.36, ALogP 7.54, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1CC(=O)NCc1cccnc1
InChIKey: IRMSMKGLZANYSL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 366.38, ALogP 1.13, HBA 6, HBD 2, PSA 114.18, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: WHCPLSDTJRTCLV-BFBPOKCASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1493.89
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CS(=O)(=O)c3ccccc3)nn2)cc1
InChIKey: CKPHTEVIQGSUMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human C-terminal GST tagged HDAC1 expressed in Sf9 insect cells using aminoluciferin peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.62, ALogP 4.94, HBA 8, HBD 2, PSA 119.97, QED 0.3
Compound (SMILES): COc1cc2c(cc1CN1CCC[C@H]1C(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: HMAUCDQKWRSGKJ-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 138.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 470.53, ALogP 4.52, HBA 5, HBD 1, PSA 87.15, QED 0.53
Compound (SMILES): CCC(C)n1cc(C)c2c(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: YZRKQABQSVHMDL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.69, ALogP 5.57, HBA 5, HBD 3, PSA 104.68, QED 0.26
Compound (SMILES): CCCCCCNc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: RDFHZZQHUPCSJO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.76, ALogP 6.2, HBA 8, HBD 3, PSA 121.79, QED 0.16
Compound (SMILES): OC(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: JNBGPNVJXHXKAA-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 311.38, ALogP 2.9, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4ccccc4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
InChIKey: VACQJGZHGGHXKH-VBHAUSMQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 594.61, ALogP 1.27, HBA 12, HBD 3, PSA 196.17, QED 0.16
Compound (SMILES): CCOCCc1cc(Cl)cnc1-c1ccc(N(CC)CC)nc1
InChIKey: OJPJBDNGAWVDBC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.86, ALogP 4.22, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: GVVGCLUTJOAUON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.5, ALogP 0.72, HBA 6, HBD 1, PSA 98.72, QED 0.58
Compound (SMILES): Cc1ncccc1-c1cc2ncnc(Nc3ccc(N4CCCC4=O)cc3)c2s1
InChIKey: DUWAVHBYBNJJMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.5, ALogP 4.93, HBA 6, HBD 1, PSA 71.01, QED 0.52
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: BGSZOWFHHBHWIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 523.87, ALogP 4.31, HBA 6, HBD 3, PSA 101.18, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)N(CC(F)(F)F)c5ccccc5)C3O4)cc2)cn1
InChIKey: FPZBBIRHMHUYGI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 581.62, ALogP 5.64, HBA 6, HBD 1, PSA 84.66, QED 0.31
Compound (SMILES): O=C(NC1CCCc2c1[nH]c1ccc(F)cc21)C1CCNC1
InChIKey: QNIRSYJHVBZKSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 301.37, ALogP 2.41, HBA 2, HBD 3, PSA 56.92, QED 0.8
Compound (SMILES): Fc1ccc(Nc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1
InChIKey: MNTOUOATMUICMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): CN(C)C1CN(CC(=O)Nc2ccc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)C1
InChIKey: HIMVKCDKGMEKJE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 518.64, ALogP 3.25, HBA 7, HBD 2, PSA 99.57, QED 0.37
Compound (SMILES): O=C(COc1ccc(C2CCC(=O)NC2=O)cc1)NCCCCNC(=O)COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: HAXFFMMXBIRMBT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 906.93, ALogP 4.94, HBA 11, HBD 5, PSA 209.9, QED 0.07
Compound (SMILES): CCC(=O)N1CCC(CC(=O)N2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: JJLVPJOSPCNACL-JVTIHQILSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 623.81, ALogP 5.41, HBA 4, HBD 2, PSA 102.06, QED 0.44
Compound (SMILES): CCCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: LRRSQDMHWPHEMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 452.49, ALogP 1.96, HBA 5, HBD 1, PSA 95.48, QED 0.62
Compound (SMILES): CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NCC3(CO)CC3)cnn12
InChIKey: PCECNKXTZUMHRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin)
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.44, ALogP 1.42, HBA 9, HBD 4, PSA 125.7, QED 0.45
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(F)c(OCCNCCCF)c2)N1CC(F)(F)F
InChIKey: IYDSJLZRONWCJO-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): COc1cc2nn(CCS(C)(=O)=O)cc2cc1NC(=O)c1cccc(C(C)(C)O)n1
InChIKey: PZZUSMRBJJKSMM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.5, ALogP 1.96, HBA 8, HBD 2, PSA 123.41, QED 0.58
Compound (SMILES): Cc1nccnc1N(C(=O)c1ccc(-n2nnc3cccnc32)cc1)[C@@H]1CCCNC1
InChIKey: PODJOASJYJQNFZ-GOSISDBHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 414.47, ALogP 2.31, HBA 8, HBD 1, PSA 101.72, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(C(F)F)nc12
InChIKey: AYMKMXCMBFWJSZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 588.32, ALogP 6.85, HBA 6, HBD 2, PSA 93.45, QED 0.24
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccnn2)CC1)c1c(F)cccc1Cl
InChIKey: VRYYRQJTVGMCGQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.96, ALogP 4.68, HBA 7, HBD 1, PSA 80.24, QED 0.47
Compound (SMILES): O=c1[nH]cnc2ccc(N3Cc4cccc(F)c4C3)cc12
InChIKey: FTLCAXKGOGPSDT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 281.29, ALogP 2.58, HBA 3, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]nnc21
InChIKey: WMEYSPVSOOOGFN-AVDGVHPESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 694.52, ALogP 0.32, HBA 19, HBD 5, PSA 255.83, QED 0.14
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: MIFPZJRPCSILQA-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.57, ALogP 4.36, HBA 7, HBD 1, PSA 99.73, QED 0.44
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CN(C)CCO)c3)o2)cccc1-c1ccccc1
InChIKey: FZUYDCMVLZIWMI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 475.61, ALogP 5.34, HBA 7, HBD 1, PSA 71.62, QED 0.29
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)nn23)cc1OC
InChIKey: SSUSWJVBQSZBDO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 467.53, ALogP 3.11, HBA 8, HBD 0, PSA 98.5, QED 0.58
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3=O)nc12
InChIKey: MHFNSLQINSVGBA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 575.47, ALogP 5.94, HBA 8, HBD 1, PSA 109, QED 0.29
Compound (SMILES): C=CCCCOc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)CCC=C)nn3)s2)c1
InChIKey: JXLJXJABLVQGOT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 534.69, ALogP 5.32, HBA 8, HBD 2, PSA 118.99, QED 0.18
Compound (SMILES): CN(C)C(=O)C(C)(NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: IQXARJBCZSJUJH-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.46, ALogP 6.12, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Nc1nn(-c2ccc3ncccc3c2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: CBAJXTVUCJMMRE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.4, ALogP 1.45, HBA 8, HBD 4, PSA 148.05, QED 0.29
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCC(=O)NCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: XVXTUHJPGWZCKO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 34.07 nM (pChEMBL 7.46999979019165)
Descriptors: MW 670.65, ALogP 4.22, HBA 9, HBD 3, PSA 144.54, QED 0.24
Compound (SMILES): CCc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OC(C)C)nc1Cl
InChIKey: XMHPDQZPHXNEPZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 350.81, ALogP 2.76, HBA 4, HBD 3, PSA 110.1, QED 0.74
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)c1ncc(-c2cccc3ccccc23)[nH]1
InChIKey: WBFVBKGVHUPYAM-INIZCTEOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 303.37, ALogP 3.2, HBA 3, HBD 3, PSA 83.38, QED 0.54
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ITVHGRMYDUEOHH-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.38, ALogP 3.05, HBA 5, HBD 1, PSA 78.16, QED 0.88
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: AGAHUDRTROMWDA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.98, ALogP 2.79, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: SKXOHVUNADFNTQ-BCQYBHJQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human PANC-1 cells assessed as reduction in phosphorylation of ERK 1/2 level incubated for 3 hrs
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 581.67, ALogP 5.17, HBA 7, HBD 2, PSA 73.75, QED 0.32
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc(Cl)cc1Cl
InChIKey: SJCVHJDZCQTEQU-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.19, ALogP 3.49, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CCn1ccc2cccc(C(Cc3ccc(Br)cc3)n3ccnc3)c21
InChIKey: JBTRRFCWWCBQHJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 69.98 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.32, ALogP 5.45, HBA 3, HBD 0, PSA 22.75, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XVNHQZDIUDHWAK-BBRYINCHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 3360.86
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2nc(C(F)(F)F)cs2)cc1
InChIKey: AQWSEGWNAGCVDK-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 577.49, ALogP 5.98, HBA 7, HBD 2, PSA 117.11, QED 0.24
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccncn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)s2)CC1
InChIKey: OKWZDFQSJSHQNV-CVEARBPZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of human 8His tagged AEP using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.97, ALogP 1.63, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: QXINGZZZHDUCHT-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 523.55, ALogP -1.71, HBA 13, HBD 4, PSA 223.41, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2ccc3scnc3c2)cn(Cc2ccccc2F)c1=O
InChIKey: LWKITHKNKMYWJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 563.62, ALogP 5.55, HBA 9, HBD 1, PSA 107.59, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccc(OS(N)(=O)=O)cc3)o2)cc(C)c1O
InChIKey: PCXIPLPSMPTHHI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate incubated for 1 hr followed by substrate addition measured after 24 hrs in presence of E1S by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.07, QED 0.66
Compound (SMILES): CC1=NN2CC1CN(C)CCCCNC(=O)c1nn(C)c3ccc(cc13)Nc1nccc2n1
InChIKey: YZCBKHXZKKUODB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.55, ALogP 2.37, HBA 9, HBD 2, PSA 103.57, QED 0.55
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CC[C@@](O)(CN2Cc3c(C(=O)N(C)C)cccc3C2=O)C2(CCCC2)C1
InChIKey: SGBSHNNAUHUXHG-VGFJAJBZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 517.67, ALogP 3.75, HBA 4, HBD 1, PSA 81.16, QED 0.63
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: JQRDCBXZBZUMBC-VPYROQPTSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 353.47, ALogP 2.86, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): Cc1nc2cc(C(=O)Nc3cc(-c4nc5ccccc5[nH]4)n[nH]3)ccc2o1
InChIKey: SHSGAROLHQNLQH-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.36, ALogP 3.65, HBA 5, HBD 3, PSA 112.49, QED 0.46
Compound (SMILES): C=CN(c1cccc2ccccc12)S(=O)(=O)c1ccc(OC)cc1
InChIKey: APBKDCFKCDZOMI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation (unknown origin)
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 339.42, ALogP 4.19, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: FTHRWQIDEBZQAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 756.35, ALogP 7.65, HBA 8, HBD 3, PSA 121.25, QED 0.08
Compound (SMILES): CSc1ccc(C(=O)N2CCOCC2)cc1-c1cncnc1
InChIKey: RGOJACSSKDBLMB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 315.4, ALogP 2.34, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: JPLSJYUGVAKRFO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.9, ALogP 4.32, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CN(C)c1cccc(-n2cc(C(=O)N3CCC(F)CC3)c3ccccc3c2=O)c1
InChIKey: WNFUUNTVMARVCU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 3.63, HBA 4, HBD 0, PSA 45.55, QED 0.68
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2nc3cc(Cl)ccc3[nH]2)CC1c1ccco1
InChIKey: GAAXBYBOTPWJKN-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 456.73 nM (pChEMBL 6.340000152587891)
Descriptors: MW 386.8, ALogP 3.35, HBA 5, HBD 2, PSA 111.79, QED 0.7
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(CCF)CC3)C2)cn(C)c1=O
InChIKey: PQNXSTWIQPFUKV-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.63, ALogP 3.63, HBA 6, HBD 0, PSA 63.37, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: AFRZRFVMKAOECI-VQCLESMTSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1777
Compound (SMILES): O=c1ccc2ccc(Cn3cnnc3)cc2o1
InChIKey: PZNOHKXDGPHNOX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 227.22, ALogP 1.43, HBA 5, HBD 0, PSA 60.92, QED 0.62
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(N2CCOCC2)cc1
InChIKey: NRCVYKNWXLCCCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.33, ALogP 2.1, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: DSNYQOSZTNNPHJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 506.29, ALogP 5.24, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CC(C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(C1)C2
InChIKey: QUXMELARKXTWBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.36, ALogP 4.18, HBA 4, HBD 1, PSA 56.73, QED 0.91
Compound (SMILES): COC(=O)C1=C(CN2CCN3C(=O)N(CC4(C(=O)O)CC4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: NTZFATHEXCZUMD-KKSFZXQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 603.08, ALogP 2.74, HBA 9, HBD 2, PSA 127.67, QED 0.44
Compound (SMILES): CN1CCC[C@H](OC(=O)NC(C)(C)c2csc(-c3ccc(F)cc3)n2)C1
InChIKey: NQCFOVMPBUOISF-HNNXBMFYSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 4, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCN(CC)CC1
InChIKey: RUWYRASQXMQPFZ-PZGXJGMVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 652.8, ALogP 5.54, HBA 10, HBD 3, PSA 132.03, QED 0.23
Compound (SMILES): CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: HVPOBFJNXNIEGT-LTGZKZEYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 495.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.41, ALogP 1.4, HBA 7, HBD 2, PSA 141.01, QED 0.77
Compound (SMILES): CCOc1ccc(-c2nn(C(C)c3nn(-c4cccc(S(C)(=O)=O)c4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1F
InChIKey: IGPKEXDXYSBFQC-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 in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 606.08, ALogP 5.62, HBA 10, HBD 1, PSA 130.81, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC4CC4)c23)c1
InChIKey: NMHYHKXVWLIPKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.45, ALogP 5.26, HBA 5, HBD 2, PSA 80.05, QED 0.43
Compound (SMILES): COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
InChIKey: GAIKJOGQIJBQEV-DEOSSOPVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 623.06, ALogP 4.98, HBA 10, HBD 2, PSA 142.89, QED 0.23
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5nccc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
InChIKey: PQCNTQCJAZOYTD-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): COc1cc(-c2ccc3cc[nH]c3n2)cc(OC)c1OC
InChIKey: VTYCFWLPCLQHQX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cc(Br)ccc32)cc1
InChIKey: SPSPZCDXOISELV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 390.19, ALogP 1.62, HBA 5, HBD 3, PSA 104.19, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5cccc(Cl)c5)cc4)ccc3[nH]1)CC2
InChIKey: GJSWHZMXYKPVOJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 566.06, ALogP 6.96, HBA 4, HBD 2, PSA 83.66, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Oc3c(Cl)cccc3C(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: KJRDQMCJKNIXBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 567.88, ALogP 7.72, HBA 6, HBD 2, PSA 89.03, QED 0.23
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(CCC#N)c3)c(Cl)cn2)sn1
InChIKey: APVPQCNUCJXTQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.83, ALogP 4.02, HBA 7, HBD 1, PSA 79.42, QED 0.76
Compound (SMILES): Oc1ccccc1C(c1ccc(C(F)(F)F)cc1)N1CCN(c2cnccn2)CC1
InChIKey: BZCDIWSULZOTPM-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.43, ALogP 4.11, HBA 5, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC(F)F)s1
InChIKey: PFFXDYHEBXOIFB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 441.85, ALogP 3.86, HBA 8, HBD 1, PSA 99.12, QED 0.56
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)nn1
InChIKey: MQIIBBWQKCLVIK-LGXXXXLNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 354.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 620.7, ALogP 2.77, HBA 12, HBD 4, PSA 149.58, QED 0.17
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)CNc3ccc(Cl)cc3)CC2)cc1O
InChIKey: PNWJJULLNCIIMB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 22.53 nM (pChEMBL 7.650000095367432)
Descriptors: MW 446.89, ALogP 2.07, HBA 6, HBD 4, PSA 131.86, QED 0.51
Compound (SMILES): CN1CCN(c2cccc(-c3cnc4[nH]nc(-c5cc(F)cc(NC(=O)Nc6cncnc6)c5)c4c3)c2)CC1
InChIKey: OJWJEXPFOCURBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 523.58, ALogP 4.62, HBA 7, HBD 3, PSA 114.96, QED 0.31
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(C(F)(F)c2ccccc2)cc1
InChIKey: NGWHVYLTCSTCFK-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 536.49, ALogP 5.85, HBA 4, HBD 2, PSA 94.99, QED 0.27
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(S)n12
InChIKey: DIGFTQNOPPPWDS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 267.33, ALogP 2.25, HBA 7, HBD 1, PSA 48.65, QED 0.72
Compound (SMILES): Cc1nn(C)c2nc(NCC(C)(C)N)cc(NCc3cccc(C(F)(F)F)c3)c12
InChIKey: AEERPFPYPQQCQI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.46, ALogP 4.06, HBA 6, HBD 3, PSA 80.79, QED 0.58
Compound (SMILES): CCN(CC)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FMUVDVQMIODRHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 571.53, ALogP 5.2, HBA 3, HBD 1, PSA 103.72, QED 0.32
Compound (SMILES): CCS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: NHXXXFPAEPFCEJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.6, ALogP 3.31, HBA 8, HBD 1, PSA 106.42, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CCC4)cc3)n2)cc1OC
InChIKey: GCZJCDQGYPXFCY-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.47, ALogP 2.57, HBA 7, HBD 1, PSA 106.79, QED 0.58