lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cccc(N3CCOCC3)c2)c(O)c1CC=C(C)C
InChIKey: ITTVFRZCYUKCDP-PKNBQFBNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 437.54, ALogP 4.65, HBA 6, HBD 1, PSA 68.23, QED 0.37
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCC3)c3cc(CO)ccc23)c1
InChIKey: JZJYBYULSUQEDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.46, ALogP 4.16, HBA 3, HBD 2, PSA 51.18, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)C[C@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: DDTMRNJEWBRQLK-ZXYASIKESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 631.76, ALogP 5.67, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): CN(C)c1cc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)ncn1
InChIKey: GBVCKJQJJJMVHA-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by fluorescence detection assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.54, ALogP 1.02, HBA 8, HBD 3, PSA 131, QED 0.29
Compound (SMILES): OCCN(Cc1nc2c(OCC3CCCCC3)cccc2[nH]1)CC1CCCCC1
InChIKey: NCCCFRPEFSLNJV-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 399.58, ALogP 4.9, HBA 4, HBD 2, PSA 61.38, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc2cccnc2c1)n1cc(C2=CCNCC2)c2cc(Cl)ccc21
InChIKey: MSWZLRLBKLDMKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human D2L receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: CPFIGMBLLZNRDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 456.97, ALogP 2.96, HBA 6, HBD 2, PSA 115.56, QED 0.34
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CSC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: MVPTZZBXVHECDF-YNUOKGAKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 671.59 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2392.77
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ccccc2)cc1
InChIKey: DTUYIDRKQUOHOD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 4.13, HBA 3, HBD 3, PSA 67.15, QED 0.62
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCC2(C4)OCCO2)cc(OC)c1
InChIKey: OXACRCNFDQBFED-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.51, ALogP 2.95, HBA 8, HBD 0, PSA 71.81, QED 0.62
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: HKBDAOPASNHUNF-KRXBUXKQSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.25, ALogP 0.5, HBA 7, HBD 4, PSA 173.79, QED 0.2
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1C
InChIKey: VLLASYGOTZYGLE-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.96, ALogP 3.8, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): O=C(NCCc1cccs1)[C@]1(O)CCN(c2ccccc2)C1=O
InChIKey: FZATYXICMFSLHR-QGZVFWFLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 330.41, ALogP 1.57, HBA 4, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)s1
InChIKey: DYQXYJCERCWWPL-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 479.61, ALogP 4.33, HBA 5, HBD 4, PSA 129.97, QED 0.36
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)C3CCN(C)CC3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: VMYMCXBXPGGXQF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.61, ALogP 2.74, HBA 8, HBD 3, PSA 140.81, QED 0.35
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(N5CCCC5(C)C)nc34)[nH]c21
InChIKey: XTWLLGKUEJXNPC-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.48, ALogP 3.11, HBA 5, HBD 2, PSA 83.02, QED 0.7
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCN)c1
InChIKey: DVHXGAIYRHHWGU-MRXNPFEDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.49, ALogP 3.62, HBA 5, HBD 3, PSA 89.27, QED 0.55
Compound (SMILES): CCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1CC
InChIKey: IFPPLDHQMXCVAD-ZETCQYMHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.37, ALogP 2.7, HBA 5, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QRHGYABXBVODEX-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.4, ALogP 2.18, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1OC
InChIKey: NUMWHFJPRHDKAQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.44, ALogP 3.69, HBA 5, HBD 3, PSA 96.89, QED 0.26
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: KGVYFBDJZTZLSL-FCDQGJHFSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 57880 nM (pChEMBL 4.239999771118164)
Descriptors: MW 455.75, ALogP 5.08, HBA 4, HBD 2, PSA 78.76, QED 0.32
Compound (SMILES): CCC(C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1)n1cnc2c(N)ncnc21
InChIKey: SMKQEYQYYIACKV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.49, ALogP 3.44, HBA 8, HBD 1, PSA 119.36, QED 0.51
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1
InChIKey: LZLNIHXKWZZQLE-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Biochemical assay (BCAT1)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.37, ALogP 4.8, HBA 4, HBD 1, PSA 64.09, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3c2CCN(CC(F)(F)F)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: RKEYEUXXTDJBPE-KGLIPLIRSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 565.95, ALogP 3.77, HBA 7, HBD 0, PSA 70.39, QED 0.53
Compound (SMILES): Cc1ncncc1-c1ccc(C(C(=O)NO)c2ccccc2F)cc1
InChIKey: FWBWKCSAAOHVRU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.35, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3CC4CCN3CC4)[nH]c(=O)c2s1
InChIKey: XGVXKJKTISMIOW-CYBMUJFWSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 341.44, ALogP 2.84, HBA 5, HBD 2, PSA 77.67, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: ATCYWTVPBMJFBN-LBWJJRGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 880.06, ALogP 4.83, HBA 9, HBD 7, PSA 213.75, QED 0.03
Compound (SMILES): CC1CCCCC1NC(=O)C1CCN(c2nnc(-n3cccn3)s2)CC1
InChIKey: FDVRGUKZYCSFRL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 2.64, HBA 7, HBD 1, PSA 75.94, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)[C@H](C)O
InChIKey: FSKIWYBEOYSYHV-BNCLPOJTSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4427.86
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIKey: SMLGPJJVMONVQI-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 519.67, ALogP 4.75, HBA 7, HBD 0, PSA 53.96, QED 0.43
Compound (SMILES): O=C(CCN[C@H]1CC[C@]2(CCC(=O)N2)CC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: NEGGTEBTICFILC-AHPHSXTOSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 510.69, ALogP 3.58, HBA 8, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CCCOc1ccc(NC(=O)CN2CCCCC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: MUBCHHXJJJJCOU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 426.56, ALogP 3.77, HBA 5, HBD 2, PSA 87.32, QED 0.64
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@H]2C
InChIKey: VFCOQWDSMKTDCV-KBPBESRZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 444.63, ALogP 4.18, HBA 7, HBD 3, PSA 75.28, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OC4CC4)ccc3c1)nn2CC1CCOCC1
InChIKey: YHPDTRLYBOEIDJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 415.5, ALogP 4.2, HBA 7, HBD 1, PSA 88.08, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: LNXPXCVWRDGGAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.85, ALogP 2.8, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.Cl
InChIKey: NXUHFNUAQPTZHP-QZNKMIFOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.62, ALogP 5.33, HBA 3, HBD 3, PSA 92.42, QED 0.19
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: RGCIZZJWKXUYBB-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 441.51, ALogP 2.52, HBA 7, HBD 1, PSA 107.36, QED 0.56
Compound (SMILES): CN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: DLMFTGKXTGDZCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 357.48, ALogP 2.14, HBA 4, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccn(C3CCCCC3)c2=O)c1
InChIKey: IZNZTRMMPXEYJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.59, ALogP 5.8, HBA 6, HBD 1, PSA 87.36, QED 0.43
Compound (SMILES): O=C1NCCc2cc(-c3cccc(F)c3)ccc21
InChIKey: DXOKCWHJLBVPQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.26, ALogP 2.78, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): C[S+]([O-])c1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)cn1
InChIKey: VAXDIUSMHANIGV-FMQZQXMHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 504.39, ALogP 3.99, HBA 8, HBD 1, PSA 108.26, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCCCCC1)[C@H](C)C(=O)N2C
InChIKey: XYWMSJMLQUWWJF-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 521.66, ALogP 4.32, HBA 7, HBD 2, PSA 98.24, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Cl)c(/C=C/[N+](=O)[O-])c1
InChIKey: PAJVAZDCAOOVIW-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 313.74, ALogP 3.31, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): COc1cccc2c1CCC2=O
InChIKey: BTYSYELHQDGJAB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.19, ALogP 1.82, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(O)(CSc1ccccc1C(F)(F)F)C(F)(F)F
InChIKey: MQZLJJILMXVQFR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 522.35, ALogP 5.66, HBA 5, HBD 2, PSA 92.47, QED 0.22
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12
InChIKey: LMXNGXSDZKZEAQ-NTCAYCPXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.5, ALogP 5.08, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(=O)O
InChIKey: WPIBDRLHEOMGPA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 308.23, ALogP 2.83, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: XFXAMCQJMNCCHZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.39, ALogP 4.56, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIKey: SMXPYIIHZWFKOU-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 4.19, HBA 4, HBD 1, PSA 65.27, QED 0.38
Compound (SMILES): Cc1c(C(=O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XUVADMAJXMHMOO-SFHVURJKSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.55, ALogP 4.16, HBA 5, HBD 1, PSA 83.88, QED 0.48
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)n1
InChIKey: WPKWOMAWWYKMIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2
InChIKey: NLKWJHNECYKRTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.87, ALogP 4.29, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nccn1C
InChIKey: BBQZPRCLSSOWJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.94, ALogP 5, HBA 9, HBD 1, PSA 91.16, QED 0.21
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O[C@H]4CCOC4)cc3)n(C)c2c1
InChIKey: NEXCEFKDWGBUQC-LAUBAEHRSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 535.02, ALogP 2.71, HBA 8, HBD 2, PSA 123.93, QED 0.43
Compound (SMILES): CC(C)=CCC12OCC3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O
InChIKey: COEJNDYMOAULJK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 352.39, ALogP 2.98, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: REIUSODTVBSVPQ-IOSSYPJHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 2.76, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): COc1cccc2c1C/C(=C\c1cccc(O)c1)C2=O
InChIKey: RXTAGEQSUXHDTJ-XYOKQWHBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CN(O)C(=O)CS(=O)(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: ZVESHGXETCATEP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 373.32, ALogP 1.28, HBA 5, HBD 3, PSA 132.21, QED 0.41
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(N5CCOCC5)nc4)cc3s1)CCNC2
InChIKey: MZJCDQHCAWMMDF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.76, ALogP 4.13, HBA 10, HBD 3, PSA 100.64, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCC2c2ccc(F)cn2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IPAMYVZINLUDPT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.38, ALogP 1.64, HBA 7, HBD 1, PSA 101.18, QED 0.57
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2Cc1ccccc1
InChIKey: MYKDYJAROLUGSM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 617.8, ALogP 5.56, HBA 7, HBD 2, PSA 99.15, QED 0.21
Compound (SMILES): COc1nc(S(C)(=O)=O)ncc1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: NSHAIQJPMHZWSY-RZNTYIFUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 530.38, ALogP 2.6, HBA 10, HBD 1, PSA 135.99, QED 0.44
Compound (SMILES): COc1ccc(C(/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
InChIKey: KVDSFFBOMXAIBM-XRVIQIRUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 515.61, ALogP 5.12, HBA 6, HBD 1, PSA 77.46, QED 0.31
Compound (SMILES): [2H]C(C)(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc(N)nc1
InChIKey: KUXDEBTVSHJYQF-OMCGUOQGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 469.29, ALogP 3.47, HBA 8, HBD 2, PSA 118.64, QED 0.65
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](CCc3ccccc3)NC(=O)c3ccccc3)cccc12
InChIKey: HBPUYFFSAJWAQM-MHZLTWQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 543.69, ALogP 5.29, HBA 4, HBD 3, PSA 104.37, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QCHKYAFGYQJJQV-IMPZIEOJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by (sCy5)-[Lys2 Arg4]-BVD15 addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 2182.56
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(C)c2)CC1
InChIKey: BKPNGAWZVOYBDA-HKBQPEDESA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 556.7, ALogP 5.04, HBA 5, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): O=C(N1CCCC[C@@H]1Cc1ccccc1)n1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIKey: KFEJEEXFFSNLHM-AREMUKBSSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes pre-incubated for 20 mins before PNP-butyrate substrate addition and measured after 30 mins by surrogate substrate assay
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.55, ALogP 5.51, HBA 4, HBD 1, PSA 58.36, QED 0.4
Compound (SMILES): N#CC1=C(NCCC(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: NJPMNDWUBVDRQS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 805.71, ALogP 5.57, HBA 10, HBD 4, PSA 177.57, QED 0.1
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1ccc(Cl)cc1
InChIKey: OOYBCPPBTLJUSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: TWEQUQLAIKTEEB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.643 nM (pChEMBL 9.1899995803833)
Descriptors: MW 494.58, ALogP 2, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3cnn(CCO)c3)ncn2)c1
InChIKey: AHPIVFOBWWDFQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.42, ALogP 2.15, HBA 8, HBD 4, PSA 116.99, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(-n2c3nc(=O)n(-c4ccc(Cl)cc4)c(=O)c-3cc3ccc(C#N)cc32)cc1
InChIKey: ZFAIBZUPPQHQFC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 517.95, ALogP 3.54, HBA 8, HBD 1, PSA 126.85, QED 0.36
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)[C@H](C)N)cc4)cc3n2)cc1Cl.Cl
InChIKey: IMOUXNDWYRRXCQ-UQKRIMTDSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 435.91, ALogP 4.87, HBA 6, HBD 1, PSA 78.85, QED 0.44
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ncc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: ZHWVYZBRVRMCNU-GWYNGDBJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 549.98, ALogP 8, HBA 3, HBD 2, PSA 78.87, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc(C)c2-c2cccc(NS(=O)(=O)C3CC3)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: MIUKTAHFKWFSIZ-PFKOEMKTSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 506.58, ALogP 0.89, HBA 8, HBD 5, PSA 154.42, QED 0.35
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c(C(=O)NCc2ccncc2)c1
InChIKey: ZCHQXDBFNDFNPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 2.57, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@H](c2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: CSETXDZLMRQNSX-NKXOHJQVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 678.83, ALogP 5.35, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: DQEQZTQRLIKKCB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 80.98 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.47, ALogP 2.72, HBA 9, HBD 0, PSA 93.17, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1O
InChIKey: CZBCTVRFGLSTDF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)o3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UDYCPRDAOLRKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 1.52, HBA 6, HBD 2, PSA 122.29, QED 0.79
Compound (SMILES): CCNC1CN(c2cc(CC)nc(N)n2)C1
InChIKey: RPRRUAKCLADQLW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 221.31, ALogP 0.42, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCc1ccccc1
InChIKey: RGYZMHKJTLMCDY-UNVCSADESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.8, ALogP 4.07, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC(C)[C@H]1C(C)OC(=O)N1c1ccnc(N[C@@H](C)c2ncn3c2CCc2cc(C(F)(F)F)ccc2-3)n1
InChIKey: STHOKSLCQDWOPQ-YRZCMAPVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.53, ALogP 5.32, HBA 7, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): CC#CC#CCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: HCUHYKVCPNKVNN-SQIWNDBBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CB2 receptor in mouse spleen membranes after 60 mins by scintillation counting method
Measurement: Ki = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 271.4, ALogP 3.46, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: UAJAPWHTZWZLBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3cn[nH]c3)cc2n1
InChIKey: MTOXIGVDKCMGPO-NSHDSACASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.38, ALogP 1.83, HBA 6, HBD 3, PSA 91.41, QED 0.68
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCC(F)(F)CC1
InChIKey: BBYFCKZHLMMOBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.37, ALogP 4.03, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2cc3cnccc3s2)n1
InChIKey: CFWOZFHCMFJOJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.58, ALogP 6.11, HBA 6, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: ZZVIASMIOWABNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 133.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 537.62, ALogP 4.51, HBA 8, HBD 3, PSA 111.72, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nncs3)C2)s1
InChIKey: SLPHVCUAPIHSTH-GFCCVEGCSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.49, ALogP 2.26, HBA 9, HBD 2, PSA 95.93, QED 0.67
Compound (SMILES): CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](C)O)cc1
InChIKey: QJTBJHOQMPDSSA-ACNJIEPASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 604.77, ALogP 3.63, HBA 8, HBD 3, PSA 134.63, QED 0.3