lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1
InChIKey: SMVGWVVJRKDXHQ-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.88, ALogP 2.63, HBA 7, HBD 3, PSA 109.31, QED 0.59
Compound (SMILES): O=C(CCc1csc(CCc2ccc(F)cc2)n1)NO
InChIKey: JFCKEVSYMRVDQW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 21.23 nM (pChEMBL 7.670000076293945)
Descriptors: MW 294.35, ALogP 2.51, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Nc4ccco4)cc32)cc(OC)c1OC
InChIKey: BHPDHKMJRCEADL-SXGWCWSVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 4.54, HBA 6, HBD 2, PSA 81.96, QED 0.6
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: OLUMCBYQNVOFLW-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 3925 nM (pChEMBL 5.409999847412109)
Descriptors: MW 561.61, ALogP 4.35, HBA 10, HBD 5, PSA 162.74, QED 0.13
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CN6CCCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: LAGKZFNQXIBSDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.62, ALogP 4.54, HBA 7, HBD 1, PSA 82.94, QED 0.36
Compound (SMILES): N/C(=N\O)c1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1
InChIKey: VKJPOOXLTWELCD-AATRIKPKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 331.38, ALogP 3.72, HBA 4, HBD 3, PSA 91.73, QED 0.29
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: DJUPOXJVHQDKPZ-WWOYIMJESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1695.91
Compound (SMILES): CCc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F.Cl
InChIKey: VMBDQVKIXBEOIL-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 463.53, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCS(=O)(=O)CC3)c2C)n1
InChIKey: GJNMCNSARCQUJP-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.39, ALogP -0.56, HBA 7, HBD 1, PSA 118.02, QED 0.77
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(Cc3ccc(Oc4ccccc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: IJSOHNKLXNJQNV-IJDRDXCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 705.85, ALogP 6.86, HBA 10, HBD 0, PSA 117.67, QED 0.11
Compound (SMILES): Cc1cc(-n2cc(S(=O)(=O)C3COC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: NNWRFTLSEJKLQI-ZDUSSCGKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.5, ALogP 2.94, HBA 8, HBD 2, PSA 114.79, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2cc(Cl)sc2c(=O)[nH]1
InChIKey: ARTBIHMIISETOD-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.9, ALogP 3.33, HBA 6, HBD 1, PSA 83.88, QED 0.53
Compound (SMILES): Nc1c(C(=O)c2ccncc2)sc2nc(O)c3c(c12)CCCC3
InChIKey: PODWKHQMHGCPBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.39, ALogP 3.09, HBA 6, HBD 2, PSA 89.1, QED 0.71
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccccn2)CC1
InChIKey: UOWDGRXBJGRHBI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 401.94, ALogP 5.33, HBA 3, HBD 0, PSA 29.02, QED 0.58
Compound (SMILES): CCCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: LASSRDJGPZAYIC-HJQYOEGKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.27, ALogP -1.62, HBA 10, HBD 5, PSA 197.75, QED 0.29
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCCO)cn1
InChIKey: MFOQNGMSQDNKQC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 316.36, ALogP 2.25, HBA 5, HBD 3, PSA 96.37, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3Cl)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GQWIOAKKIPNODP-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 489.02, ALogP 2.33, HBA 7, HBD 3, PSA 124.16, QED 0.47
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccc(Cl)cc2)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: NLAPFHQXHWSPTK-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 485.35, ALogP 6.41, HBA 4, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C#N)CCF)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VMTGXJKDZZQHFZ-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 412.47, ALogP 2.1, HBA 6, HBD 1, PSA 107.67, QED 0.81
Compound (SMILES): CN1CCN(C/C=C/C(=O)N2CCCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc32)CC1
InChIKey: IYPLCHNCAKYCFM-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511, ALogP 4.09, HBA 7, HBD 1, PSA 73.83, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(C#N)cc4)cc3)cc2c1
InChIKey: NQKWYSUSTKCWRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.49, ALogP 4.19, HBA 4, HBD 2, PSA 94.98, QED 0.49
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4cc(F)c5[nH]c(Nc6ccccc6)nc5c4)cnc23)CC1
InChIKey: KCNZTRADVNKNEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505, ALogP 5.56, HBA 7, HBD 3, PSA 86.17, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(C)C
InChIKey: JKOALQGXLQLZSJ-DKBURXAGSA-N
Target: KCNMA1/KCNMB4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86W47
Assay: Inhibition of human BK alpha/beta4 channel expressed in HEK293T cells assessed as inhibition of K+ outward current fraction at -80 mV holding potential by whole cell patch clamp technique
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 4159.78
Compound (SMILES): N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIKey: SNDDKBQSRRYOPO-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 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.16, ALogP 5.46, HBA 4, HBD 2, PSA 68.82, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccccc1Cl
InChIKey: NAWLRQNLXWAEQQ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.33, ALogP 4.61, HBA 4, HBD 2, PSA 98.49, QED 0.57
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cnn3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ZUASDZKNIZCHOJ-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 566.04, ALogP 4.25, HBA 9, HBD 1, PSA 109.38, QED 0.36
Compound (SMILES): Cc1c(C(=O)N2CCC3CCC(=O)N(C4CC4)C3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PAXXMRZLLISMQN-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.49, ALogP 1.13, HBA 7, HBD 1, PSA 108.6, QED 0.66
Compound (SMILES): O=C(NCCc1ccccn1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: CJHPFFSSMGEXHF-NHCUHLMSSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.5, ALogP 3.82, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): O=C(CN1CCC(C(c2ccccc2)c2ccccc2)CC1)NC1CCN(Cc2ccccc2)C1
InChIKey: VMIYWDDTUMFMSY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK-Quencher as substrate measured after 60 mins by FRET based spectrofluorometric assay
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 467.66, ALogP 4.92, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): CC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: QUKLSGWBYFZZDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.66, ALogP 4.12, HBA 7, HBD 1, PSA 77.59, QED 0.44
Compound (SMILES): Clc1ccc(-c2cn3cc(-c4cccc(CN5CCCC5)c4)ccc3n2)cc1
InChIKey: YJEPEQMIOFEAEV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 387.91, ALogP 5.92, HBA 3, HBD 0, PSA 20.54, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C(N)=O)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QCARHZSFXNCYDX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 0.1, HBA 7, HBD 2, PSA 131.38, QED 0.65
Compound (SMILES): CNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: BORFAYTZWFSOSL-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 6.699999809265137)
Descriptors: MW 410.55, ALogP 2.3, HBA 7, HBD 4, PSA 95.31, QED 0.5
Compound (SMILES): O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(S(=O)(=O)NC2CCCCC2)c1
InChIKey: WJOBFOMSSGXELE-FCDQGJHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.53, ALogP 3.08, HBA 5, HBD 3, PSA 107.86, QED 0.64
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OC(F)(F)F)c(Oc3cnc(N)s3)cc2Br)C1=O
InChIKey: BMEMISJATNBZKG-KMKOMSMNSA-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 496.29, ALogP 4.84, HBA 8, HBD 1, PSA 94.75, QED 0.61
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCCc1ccccc1
InChIKey: GHVDWDIRSZSZAZ-KBXRYBNXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 322.36, ALogP 3.77, HBA 4, HBD 0, PSA 44.76, QED 0.46
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)c3c(n2)N(C)NC3)CC1
InChIKey: NBWPODUCGLGTGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.45, ALogP 1.29, HBA 7, HBD 2, PSA 59.56, QED 0.87
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1C#N
InChIKey: MSMJDHJBXVMNNO-UHFFFAOYSA-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.41, ALogP 2.73, HBA 7, HBD 0, PSA 72.02, QED 0.71
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2cc3cnccc3s2)n1
InChIKey: WZONCVUKEIUAND-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 scintillation counting method
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.5, ALogP 5.81, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): COc1ccc(-c2c(Nc3ccc(Cl)nn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: JMRLONCKTXTFEV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.98, ALogP 6.22, HBA 7, HBD 2, PSA 97.2, QED 0.27
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.[Br-]
InChIKey: NTPSVWVAZUQPSZ-HAAWTFQLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 (unknown origin) using FRET-capable peptide substrate by FRET assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 566.44, ALogP 4.55, HBA 8, HBD 2, PSA 127.87, QED 0.13
Compound (SMILES): COc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1
InChIKey: SOPAPZMFYOMOFX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 458.53, ALogP 2.26, HBA 10, HBD 2, PSA 114.43, QED 0.43
Compound (SMILES): CC(C)N(CCc1ccc(F)cc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: MODZVRCHYLDRBL-OBGWFSINSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 487.66, ALogP 6.22, HBA 3, HBD 1, PSA 45.23, QED 0.22
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)cc(N2CCOCC2)n1
InChIKey: NKNDEDRTGFKLFD-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): Cc1cc(Cc2cc(-c3ccccc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XITCPDHPOZOQKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 365.43, ALogP 4.79, HBA 4, HBD 1, PSA 72.56, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: VULIIEAMIXSIKT-PFHIRXQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 583.73, ALogP 6.53, HBA 4, HBD 3, PSA 95.66, QED 0.2
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(-n2cc(-c3ccc(-c4ccncc4)cc3)nn2)cc1
InChIKey: YCXZBBJJRRZVJF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 catalytic domain (unknown origin) using Ac-PLG-[2-mercapto-4-methylpentanoyl]-LG-OC2H5 as substrate preincubated for 45 to 120 mins followed by substrate addition measured for 30 mins in 1 min time interval
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.55, ALogP 3.89, HBA 7, HBD 0, PSA 77.74, QED 0.43
Compound (SMILES): CN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc4cn(C)nc4cc3F)c2C)C1
InChIKey: QMDAIIMJWJRYTE-SFHVURJKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.5, ALogP 3.32, HBA 7, HBD 1, PSA 91.77, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCc3cc(C(=O)NCC(O)CN4CCc5ccccc5C4)ccc3C2)cc1
InChIKey: MQBNHAAEDHNZCH-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 using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.65, ALogP 3.1, HBA 5, HBD 2, PSA 76.12, QED 0.51
Compound (SMILES): CC1(Cc2nnc(C(c3nc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O
InChIKey: PSAXVSMUHPDPLQ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 610.67, ALogP 2.09, HBA 11, HBD 2, PSA 173.69, QED 0.3
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](CO)C3)c2)nc(C(F)(F)F)c1
InChIKey: FYNXCGWUQNTHKF-UTONKHPSSA-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 395.38, ALogP 2.81, HBA 5, HBD 2, PSA 88.68, QED 0.81
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: ODGXSFRWQNGHDY-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 444.52, ALogP 3.18, HBA 7, HBD 1, PSA 107.67, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1
InChIKey: JUXBIVVGUPTXSZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.4, ALogP 2.98, HBA 6, HBD 1, PSA 74.55, QED 0.58
Compound (SMILES): Cc1cc(=O)[nH]c(-c2cnn(CCC(=O)N3CCCC3)c2)n1
InChIKey: QRWNWCOSJZLXMK-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.35, ALogP 0.95, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: KSSBZPCDSCYTDL-RDFZTYADSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1611.84
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCOC(C)(C)C)cc(N3CCCCC3)c2)c1
InChIKey: YDZUHIZMRBWWKY-OIDHKYIRSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 658.88, ALogP 5.46, HBA 7, HBD 4, PSA 112.16, QED 0.16
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@@+]([O-])CC(=O)O)cc3)n(C)c2c1
InChIKey: VBQXPKOVIPZVMB-MUWSIPGASA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.93, ALogP 3.82, HBA 4, HBD 2, PSA 94.39, QED 0.58
Compound (SMILES): CCCCCC1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
InChIKey: AQUSBQUOURZUPB-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.51, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): O=C(CCC1CCCC1)Nc1nn2cccnc2c1-c1ccc(C(F)(F)F)cc1
InChIKey: XCNDMSWDIUQYLG-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.42, ALogP 5.32, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): CC1(C(=O)O)CCCN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)C1
InChIKey: PRAHLUQGPUBTRW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 447.93, ALogP 5.03, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: YWUIKGIJIWMCCI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.41, ALogP 2.9, HBA 6, HBD 3, PSA 113.24, QED 0.59
Compound (SMILES): Cc1ccc(C(C)CC#N)c(Cl)c1
InChIKey: ZGVKAORKNFVPFW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Modulation of rat alpha6beta3gamma2 GABA A receptor expressed in Xenopus oocytes assessed as reduction in desensitization at -80 mV holding potential by two-electrode voltage-clamp assay
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 193.68, ALogP 3.67, HBA 1, HBD 0, PSA 23.79, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)C3(CCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JFBSOUNBKKCWJY-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.42, ALogP 2.71, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O
InChIKey: VBVCJBYXXPRGMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.89, ALogP 3.85, HBA 7, HBD 4, PSA 146.5, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZCICFBOTBSKMJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 567.72, ALogP 4.28, HBA 10, HBD 3, PSA 128.79, QED 0.26
Compound (SMILES): CC(O)(COc1ccc(C#N)cc1C(F)(F)F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
InChIKey: RXKMFJUZODRIHI-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 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 457.33, ALogP 4.24, HBA 5, HBD 2, PSA 106.14, QED 0.65
Compound (SMILES): O=c1ccc2cc(/N=C/c3ccc(Br)cc3)ccc2o1
InChIKey: ZZPNBPQPJRVOMS-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 328.17, ALogP 4.31, HBA 3, HBD 0, PSA 42.57, QED 0.52
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(C2(O)CN(CCc3nc4ccccc4[nH]3)C2)sc1Cl
InChIKey: MBIZYXHDGGUFFZ-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 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 486.96, ALogP 2.88, HBA 7, HBD 3, PSA 107.03, QED 0.37
Compound (SMILES): CC(Oc1cc(-c2ccccc2)cnc1N)c1cc(F)ccc1Cl
InChIKey: JEUYCARVAHECFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 342.8, ALogP 5.26, HBA 3, HBD 1, PSA 48.14, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2cccnc2)cc1
InChIKey: ZHJOREKUZAQLNM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.62, ALogP 5.5, HBA 4, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): COc1cccc(CNCc2ccc(/C=C/C(=O)NO)cc2)c1OC
InChIKey: YTSGDLLYZKOIJW-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.4, ALogP 2.51, HBA 5, HBD 3, PSA 79.82, QED 0.39
Compound (SMILES): CCn1c2ccc(Cl)cc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: PNGKCFGAJWAWGO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 461.95, ALogP 6.14, HBA 5, HBD 1, PSA 69.28, QED 0.33
Compound (SMILES): Cc1noc(C)c1-c1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1
InChIKey: KKFBRIORAOVRLL-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 495.67, ALogP 5.27, HBA 8, HBD 3, PSA 92.08, QED 0.32
Compound (SMILES): CC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: RGUPKQRLKVPKIF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.66, ALogP 5.62, HBA 6, HBD 2, PSA 96.27, QED 0.23
Compound (SMILES): CC1(C)OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: FVBRGBXYCPMCNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.52, ALogP 3.91, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: VQTVJEOHRGODFH-SWQYRIONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1632.87
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1ccnc(-c2ccccc2)c1
InChIKey: VYXRRWHTTNKTPJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 353.4, ALogP 2.37, HBA 4, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1cccnc1)C2
InChIKey: PCJVRCMNWOOMBT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.29, ALogP 0.96, HBA 5, HBD 1, PSA 58.36, QED 0.87
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c54)cc2-3)[nH]1)C(C)C
InChIKey: UVDRNMFWRGJGIM-HXSJKTFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 824.94, ALogP 7.47, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): O=C(OC1C[N+]2(CCCc3ccc(C(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: KXWWBUJEPQLCIV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 524.6, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@H](Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: ZSPBSSJYWQDARC-IBGZPJMESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.89, ALogP 5.62, HBA 5, HBD 3, PSA 95.34, QED 0.31
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(C)=O)c(OC)c2)cc1OC
InChIKey: DQONNOZMDRUKHU-RGVLZGJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry
Measurement: IC50 = 28260 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.38, ALogP 2.4, HBA 7, HBD 1, PSA 95.45, QED 0.35
Compound (SMILES): COc1ccc(CCN(C(=O)OC2CCN(C)CC2)c2ccccc2)cc1OC
InChIKey: KYIAOTGZEXVAKQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.5, ALogP 3.98, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2ccc(Cl)cc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cc1
InChIKey: VXOMGIIQSPHLCF-VMTVTTGYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 550.41, ALogP 3.56, HBA 8, HBD 2, PSA 122.74, QED 0.26
Compound (SMILES): O=C(Nc1cc(COCc2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: IDMGTGWKKYHBFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 657.78, ALogP 6.25, HBA 9, HBD 3, PSA 139.19, QED 0.16
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(F)c21
InChIKey: NIFGXRPARMHXLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 359.44, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.29
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](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](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(C)C)[C@@H](C)O)C(C)C)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: WYDXKHQWOGJCGC-SVIYQQATSA-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 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 3648.13
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2c(F)cccc2F)cc(-n2cccn2)c1
InChIKey: NOOKHJZFVWMATH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.39, ALogP 2.08, HBA 5, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1C(=O)O
InChIKey: INBHLTYBRKASIZ-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.28, ALogP 2.74, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): Cl.O=C(N[C@H](CC1CCCCC1)C(=O)N1C[C@H](N2CCCCC2)C[C@H]1C(=O)N[C@@H](CCCCN1CC2(CSC2)C1)B(O)O)c1ccc2ccccc2c1
InChIKey: WNGSQHMQLJRPII-GJGGJHHSSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 731.81
Compound (SMILES): CC(C)=CCc1ccc(NC(=O)CCc2ccccc2)c(/C=C/C(=O)O)c1
InChIKey: RYXNKZCNPPBILC-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C1CSCN1C(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)O
InChIKey: FUUDVOORWGNXAX-MMHDWFACSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 817.87, ALogP -3.09, HBA 13, HBD 11, PSA 361.26, QED 0.05