lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: UOBABZRLIXTRAG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 591.11 nM (pChEMBL 6.230000019073486)
Descriptors: MW 512.62, ALogP 2.47, HBA 13, HBD 0, PSA 124.1, QED 0.16
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4cccc(NC(=O)C5CC5)c4)nn3)cc2)cn1
InChIKey: IEIGLLZCPLOVEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 398.47, ALogP 3.74, HBA 6, HBD 1, PSA 77.63, QED 0.54
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)c(F)c1)C1CCCC1
InChIKey: OZUBHMWSFYBJDO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.99, ALogP 6.78, HBA 3, HBD 2, PSA 79.29, QED 0.36
Compound (SMILES): CCc1ccc(NC(=O)Cn2nc(C)cc(Cc3ccccc3OC)c2=O)cc1
InChIKey: SAHXQKHCYJMGLY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.47, ALogP 3.35, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ILGRFXOOEYUXED-QSTLTACBSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2604
Compound (SMILES): CNC(=O)Nc1ccc(-c2ccc3sc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)nc3c2)cc1
InChIKey: YWOSRULEMGSRDA-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 564.74, ALogP 4.65, HBA 8, HBD 5, PSA 116.41, QED 0.18
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)OC)c2)o1
InChIKey: HQXRCFICIIMASN-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.49, ALogP 2.72, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): O=C(NCc1ncccc1CO)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: WMEIHJIEOASXHA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 3422 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.51, ALogP 2.17, HBA 7, HBD 4, PSA 115.82, QED 0.31
Compound (SMILES): Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(F)n4)c(Cl)cc3Cl)n(-c3ccccc3)n2)ccn1
InChIKey: IBXOWBQEHNMDBC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA cytoplasmic domain (441 to 796 residues) expressed in baculovirus expression system using biotin labelled TK peptide preincubated for 20 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 576.42, ALogP 5.54, HBA 7, HBD 3, PSA 127.82, QED 0.22
Compound (SMILES): Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: WLTJGMBUTJCVJJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.49, ALogP 1.88, HBA 6, HBD 2, PSA 104.11, QED 0.67
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCNCC3)cc21
InChIKey: PFZNVVOKWHHUQJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.57, ALogP 3.82, HBA 5, HBD 3, PSA 79.18, QED 0.41
Compound (SMILES): COc1cccc(OC)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VPFWANSZOBXEAF-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.49, ALogP 3.37, HBA 8, HBD 1, PSA 109.33, QED 0.46
Compound (SMILES): CCCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: HIKXCRJGEAZMGP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 407.48, ALogP 2.31, HBA 7, HBD 1, PSA 112.08, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MSBCCVMSAOEBAL-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.53, ALogP 1.99, HBA 8, HBD 1, PSA 117.83, QED 0.62
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QAMNGPKNWWTUNS-KXCTZEPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1167.37
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4C)c(F)c3)c2cc1OC
InChIKey: VBVGXEKUXRVANA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 468.51, ALogP 5.29, HBA 6, HBD 1, PSA 86.75, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)N1
InChIKey: AFEVCFCEYWOQKD-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.63, ALogP 1.99, HBA 7, HBD 2, PSA 87.81, QED 0.64
Compound (SMILES): CCN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)CCC1=O
InChIKey: CAIOKAFJOHKEQM-XMMPIXPASA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.61, ALogP 4.08, HBA 5, HBD 2, PSA 87.46, QED 0.4
Compound (SMILES): CC(=O)N1C(=O)[C@@]2(S[C@@H](C(=O)c3ccccc3)[C@@H](O)C[C@@H]2c2ccccc2)c2c(Br)cccc21
InChIKey: KGURWVBOUHASFH-XQKRJCHDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 536.45, ALogP 5.07, HBA 5, HBD 1, PSA 74.68, QED 0.47
Compound (SMILES): N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
InChIKey: FETNGKPEELWQKP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated for 5 mins followed by histamine addition during 30 mins equilibration period with washing every 10 mins
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.71, ALogP 4.81, HBA 4, HBD 2, PSA 68.82, QED 0.21
Compound (SMILES): CC1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3F)c2[N+](=O)[O-])=C(O)C1
InChIKey: YEZZWVHFOGNZSB-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 478.27, ALogP 5.07, HBA 6, HBD 1, PSA 106.74, QED 0.27
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N(C)C3CCCc4ccccc43)c2C)n1
InChIKey: UOQNQZBKWUOOGJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.45, ALogP 2.72, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CC(CCC(N)=O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIKey: DJYUUGKGFUWXQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.6, ALogP 4.59, HBA 5, HBD 2, PSA 102.9, QED 0.5
Compound (SMILES): Cn1nc(O)c(C(=O)O)c1COc1ccc(C(F)(F)F)cc1
InChIKey: OOYQPBRMYNLOMN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as substrate measured every min for 5 mins by DCPI dye-based photometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.24, ALogP 2.42, HBA 5, HBD 2, PSA 84.58, QED 0.9
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: XTXILJLLHQQBLU-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.51, ALogP 2.86, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NCCN(C)C)c3c2)cc1C#N
InChIKey: ONSUZQUHZXIMBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as reduction in ATP depletion using lipid substrate after 40 mins by Kinase-Glo luminescent assay
Measurement: IC50 = 3008 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.41, ALogP 2.55, HBA 7, HBD 1, PSA 86.96, QED 0.73
Compound (SMILES): NCc1cc(Oc2cccc3[nH]ccc23)nc(C(F)(F)F)c1
InChIKey: PKZVFOVXYKCBCJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 307.27, ALogP 3.83, HBA 3, HBD 2, PSA 63.93, QED 0.77
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(F)cc2)n1
InChIKey: GZSIUERFBZSOQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.47, ALogP 2.11, HBA 8, HBD 4, PSA 155.23, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: HPTSGARXSJSFTL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.66, ALogP 6.29, HBA 4, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1
InChIKey: TYYYYDCCDUCSIO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 27.91 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.38, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): CN1CCC(c2ccc(CCNC(=O)c3sc4nc(Cl)ccc4c3N)cc2)CC1
InChIKey: GFXQOUHPQBNJGD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 428.99, ALogP 4.31, HBA 5, HBD 2, PSA 71.25, QED 0.59
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1
InChIKey: BRWRMOSLKYGVBI-QVJAEPELSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.27, ALogP 3.49, HBA 5, HBD 3, PSA 86.86, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(C)C2CCCCC2)c1
InChIKey: JTAUYVDPUYAGGT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.59, ALogP 6.98, HBA 4, HBD 3, PSA 94.81, QED 0.36
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(c2cc(OCC3CC3)ccn2)CC1
InChIKey: PIEQZBNXHYKYJS-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.52, ALogP 3.22, HBA 5, HBD 2, PSA 62.31, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccccc3)c(Cc3ccccc3)nn12
InChIKey: OEWKVZBBLBZXES-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 422.44, ALogP 4.86, HBA 5, HBD 1, PSA 93.3, QED 0.32
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21
InChIKey: OTVVAJHBUCNYTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.49, ALogP 5.7, HBA 7, HBD 2, PSA 94.54, QED 0.32
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: MLNKWXZSVDPACO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.8, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C)ccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: GMSMOGYDFYZPBC-LFVJCYFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 485.56, ALogP 7.11, HBA 4, HBD 1, PSA 68.65, QED 0.24
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(=O)[nH]ccc4c3)n2)cc1
InChIKey: RJUFMQNTLGTSPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.52, ALogP 3.02, HBA 6, HBD 2, PSA 122.04, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12
InChIKey: BDYDINKSILYBOL-WMZHIEFXSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Displacement of GSK215 from full length PAD4 (unknown origin) after 50 mins by fluorescence polarization assay in absence of calcium
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.58, ALogP 3.15, HBA 7, HBD 2, PSA 98.54, QED 0.46
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1cccc(Br)c1
InChIKey: HHKKWIMVDPWGJY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 359.27, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)n1ccc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cc1=O
InChIKey: UHFCQMRRACMCIJ-IUXPMGMMSA-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 479.35, ALogP 4.14, HBA 7, HBD 1, PSA 88.84, QED 0.65
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Sc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: IDOQMXBEHQBTSL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.72, ALogP 6.58, HBA 6, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)n1
InChIKey: IELYDRFCDPGZGF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 263.3, ALogP 2.82, HBA 4, HBD 1, PSA 78.25, QED 0.77
Compound (SMILES): CC(O)(COC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1
InChIKey: HXFVTRKRSBCWFS-UKGGDCOSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 530.53, ALogP 2.9, HBA 10, HBD 2, PSA 159.95, QED 0.47
Compound (SMILES): OCCCN1CCCC[C@H]1c1nc(-c2ccc3ccccc3c2)no1
InChIKey: GDZSDWIMYIJLKI-SFHVURJKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.42, ALogP 3.8, HBA 5, HBD 1, PSA 62.39, QED 0.77
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cccc(Cl)c21
InChIKey: SNFLLNILEBWDGJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.86, ALogP 4.99, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3c(F)cccc3F)CC2)c1=O
InChIKey: KTHQVVYVIFZDCB-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.47, ALogP 3.84, HBA 6, HBD 1, PSA 87.36, QED 0.62
Compound (SMILES): CCCN(C[C@H](C)O)[C@H](c1ccccn1)[C@@H](c1ccccn1)N1C2CCCC1CC2
InChIKey: BEUSBOBPBOUZRP-CSGJRFERSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.59, ALogP 4.37, HBA 5, HBD 1, PSA 52.49, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3cc(-c4ccccc4)ccn3n2)cc1
InChIKey: DOPXPFSYXXVYIM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.42, ALogP 3.71, HBA 5, HBD 1, PSA 62.53, QED 0.6
Compound (SMILES): COC1CN(CCO[C@H]2/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1
InChIKey: QHOWPIWHMJUNNR-REJVGJQNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 814.45, ALogP 3.47, HBA 10, HBD 2, PSA 141.19, QED 0.38
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCOC)c3c2)n1
InChIKey: SMQUOPXEIOUYLA-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 495.58, ALogP 4.44, HBA 7, HBD 2, PSA 94.2, QED 0.32
Compound (SMILES): Cc1c(N2CCN(Cc3cc(C(F)(F)F)co3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: BMOHCNNCKMDPPT-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 653.6, ALogP 5.16, HBA 8, HBD 1, PSA 89.64, QED 0.26
Compound (SMILES): O=C(c1n[nH]c2ccccc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: BEKBMIOLLXGGER-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 373.38, ALogP 4.6, HBA 2, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DFJQVFDXUHDLDY-COJFGNDKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 3676.19
Compound (SMILES): CS(=O)(=O)NCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIKey: WNEINSVFBXZUFH-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Affinity Phenotypic Cellular interaction (Functional cellular assay (measuring calcium flux in response to MIP-1a in CCR1-transfected cells)) EUB0000343a CCR1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 546.61, ALogP 1.77, HBA 9, HBD 2, PSA 153.01, QED 0.32
Compound (SMILES): C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NPUBJZHUTUOHAP-LLVKDONJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.35, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccc2c(N)c(C(=O)N[C@H]3C[C@@H](c4ccc(N5CCNCC5)cc4)C3)sc2n1.O=CO
InChIKey: FWCSKNUIAWYIPO-OKZTUQRJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.57, ALogP 3.27, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Cc1ccc(CSc2nc3[nH]c(C)cc(=O)n3n2)cc1
InChIKey: GNAPJGIFWQKUOA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 286.36, ALogP 2.33, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCN(CC#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PHVPOWLVFISQFA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.39, ALogP -0.2, HBA 8, HBD 1, PSA 115.32, QED 0.64
Compound (SMILES): CC(=O)N1CCC2(CCC(Cc3ccccc3)(N(C)C)CC2)C1
InChIKey: SISGPOYGJXNSCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.47, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1ccccc1CN1CCC(CNCc2cccc(C)c2)CC1
InChIKey: VQSJRYMVXWZDPU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.5, ALogP 4.01, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): C/C=C(/C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: BFOMBNSLPHANAA-CQPUUCJISA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 434.42, ALogP 2.88, HBA 6, HBD 1, PSA 88.29, QED 0.64
Compound (SMILES): CN(C)Cc1cccc(COc2ccc3c(CO)cc(=O)oc3c2)c1
InChIKey: YVWBNPXKOWYLDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 339.39, ALogP 2.93, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(F)C3)n2)c1
InChIKey: BRPFIFBQKXYBDF-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.52, ALogP 4.19, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)O)c2F)o1
InChIKey: OJDWWBUOFLCESN-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.45, ALogP 2.77, HBA 6, HBD 4, PSA 149.18, QED 0.11
Compound (SMILES): CCc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1F
InChIKey: NGCQSBFEZABQSJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 427.55, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc(C(O)C(F)F)ccc23)c1
InChIKey: OJACYIOWLJHEPM-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 490.47, ALogP 4.75, HBA 4, HBD 3, PSA 71.41, QED 0.3
Compound (SMILES): CCc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: ZVOTZBNDSAQIRQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 259.26, ALogP 2.01, HBA 3, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: YOBBOWQPANGIMJ-KDJVOHBRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 887.26, ALogP 11.56, HBA 6, HBD 4, PSA 159.1, QED 0.06
Compound (SMILES): C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCC2)CC1
InChIKey: DSKULBBWMLJIIN-HFJWLAOPSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.04, ALogP 4.96, HBA 4, HBD 2, PSA 72.88, QED 0.46
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccccc1
InChIKey: MZHLASDIRDXOKV-NSHDSACASA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 300.75, ALogP 3.7, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](Nc5cncnc5)CC4)cc3n2)cc1Cl
InChIKey: SUDSCNAQZIWESJ-QAQDUYKDSA-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 = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.98, ALogP 5.3, HBA 8, HBD 2, PSA 85.6, QED 0.37
Compound (SMILES): CCN1CCC(S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: GCTASLHWUYVNIA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.54, ALogP 1.56, HBA 6, HBD 1, PSA 95.75, QED 0.76
Compound (SMILES): Cc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccn2c1C
InChIKey: LGQNQLVRFPHNRX-ZSXHRAQDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 406.49, ALogP 2.19, HBA 8, HBD 3, PSA 114.49, QED 0.48
Compound (SMILES): COc1ccc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc1
InChIKey: RAPYSLIGQMVRHV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.48, ALogP 4.81, HBA 9, HBD 0, PSA 80.25, QED 0.36
Compound (SMILES): Cc1cc(-c2cnc3ccn(Cc4ccccn4)c3c2)ccc1F
InChIKey: QMNIVESMZXTVLD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 317.37, ALogP 4.59, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: QHGVNDDQKJSMFK-NFGXINMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 712.26, ALogP -0.68, HBA 7, HBD 10, PSA 274.5, QED 0.06
Compound (SMILES): Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccsc2)c1
InChIKey: BZDWIVVUQXSDQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.57, ALogP 6.99, HBA 2, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccccc3C#N)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CDJYZOXQGIADLW-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 854.72, ALogP 7.09, HBA 11, HBD 2, PSA 199.73, QED 0.08
Compound (SMILES): CC(C)(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: HTHHZLDWKXPSPU-DJLDLDEBSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.5, ALogP 0.17, HBA 11, HBD 3, PSA 168.47, QED 0.57
Compound (SMILES): CC(C)(C)Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: LPWJRZSOPZTNAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.38, ALogP 4.43, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): Clc1cccc(N2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: KXODHLUXTAJVQN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.44, ALogP 4.98, HBA 6, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CC2CC(C1)N2CC(F)(F)F
InChIKey: XZCKUHRVHXPDAV-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.34, ALogP 0.06, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cccc(Cl)c4)c3=O)cc2F)c1Cl
InChIKey: XRGRKAJGSHLEJM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.36, ALogP 6.46, HBA 6, HBD 2, PSA 99.24, QED 0.27
Compound (SMILES): Cc1cn(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: XVQONQLZKJGPGZ-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.34, ALogP 1.6, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1
InChIKey: CTSVTSJXHVVWIT-XUTJKUGGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.59, ALogP 2.87, HBA 9, HBD 2, PSA 115, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1)c1cn(CCCCn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)nn1
InChIKey: YYWCONLJNKRVSY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GAC after 10 mins by glutamate oxidase coupled Amplex UltraRed dye based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.51, ALogP 2.62, HBA 9, HBD 2, PSA 132.51, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OC1CCCCC1
InChIKey: IBJYGQBQUZVQRD-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.93, ALogP 3.88, HBA 4, HBD 2, PSA 98.49, QED 0.74