lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c(C(N)=O)nc2-c2ccc(F)cc2)ccn1
InChIKey: ZWAPUYGIROZERD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 339.33, ALogP 2.34, HBA 4, HBD 3, PSA 113.76, QED 0.68
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[nH]n3)cnc2c1
InChIKey: NULURJPEFCOVKI-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 268.28, ALogP 2.22, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1C(=O)O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIKey: BJARYTLSHUFHQQ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 631.49, ALogP 7.65, HBA 4, HBD 3, PSA 115.39, QED 0.18
Compound (SMILES): Cc1cc(OCC2CCOC2)cc(C(=O)Nc2ccccn2)n1
InChIKey: FYGTUYOJBNXHDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 313.36, ALogP 2.45, HBA 5, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): Cc1cc(C)c2c(N)c(C(O)c3ccc(F)c(Cl)c3)sc2n1
InChIKey: GSNUOLPDGSSMCI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.82, ALogP 4.37, HBA 4, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): O=C(c1ccccc1Br)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: ZBLBGVPOGMGPFX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 377.26, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4cccc(F)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YXRKOLSGZLCLJX-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.48, ALogP 2.27, HBA 9, HBD 1, PSA 117.56, QED 0.41
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(CO)n3)ccc12
InChIKey: XXEFQJPWQPILSV-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.37, ALogP 2.5, HBA 6, HBD 2, PSA 109.86, QED 0.64
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccccc2F)cc1
InChIKey: FNJXXMREDATEFI-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.64, ALogP 4.61, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5(CCCN5)C4)cc3)sc2n1
InChIKey: FEMNCXJHYURFNI-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 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(F)F)o1
InChIKey: JRMRWNYTQKOBHT-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 422.39, ALogP 5.39, HBA 4, HBD 1, PSA 83.11, QED 0.56
Compound (SMILES): CCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: IQSYWEWTWDEVNO-ZIAGYGMSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using [14C]-AEA as substrate measured after 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.42, ALogP 4.65, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC2(COC2)C1
InChIKey: SEIVIMSZDSGNMH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 302.16, ALogP 2.56, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: SBYBTXOHVSSANB-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(Oc3cccc(C(=O)Nc4ccccc4)c3)cc2o1
InChIKey: TXVWGFNXMSNXLU-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 in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 386.41, ALogP 4.3, HBA 5, HBD 2, PSA 94.56, QED 0.53
Compound (SMILES): Cc1cc(N)nc2cc(-c3cccc(CCN)c3)ccc12.Cl.Cl
InChIKey: UAOCSBNOWOPQEV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 277.37, ALogP 3.29, HBA 3, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCCC(O)C2)c1
InChIKey: KCZKLMRPZQGNSI-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 458.91, ALogP 3.8, HBA 4, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: MPTNSHNLCJDOLU-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 9792.4 nM (pChEMBL 5.010000228881836)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to 1124 residues) expressed in Sf9 cells in presence of ATP by ELISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C)c4)nc(C)nc3cc2OC)CC1
InChIKey: JQXNENVGKNCRAF-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.59, ALogP 4.78, HBA 6, HBD 1, PSA 76.58, QED 0.54
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(F)cc2F)c1[N+](=O)[O-]
InChIKey: ISNWQGLNNHDICB-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.34, ALogP 4.2, HBA 6, HBD 1, PSA 106.74, QED 0.34
Compound (SMILES): N#Cc1ccc(CSc2ccc3nc(N)sc3c2)cc1
InChIKey: QGVLQSFGSQHYEK-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 297.41, ALogP 4.04, HBA 5, HBD 1, PSA 62.7, QED 0.74
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cccc(Cl)c1F
InChIKey: URCPMYGBTKVLMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.74, ALogP 0.93, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(O)cc3n2)cc1Cl
InChIKey: SHKQXITYCPVKPD-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.73, ALogP 3.38, HBA 5, HBD 1, PSA 55.99, QED 0.81
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCCO)cc3)n2C)c(Cl)c1Cl
InChIKey: JACXHJRSBFGPKY-QGZVFWFLSA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 543.43, ALogP 2.57, HBA 8, HBD 3, PSA 134.93, QED 0.35
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3s1)CCNC2
InChIKey: RYNCRDCHUCFPLX-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 554.76, ALogP 5.07, HBA 8, HBD 3, PSA 100.19, QED 0.28
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(CC(=O)c4ccccc4)CC3)cc2oc1=O
InChIKey: XBOQNZPZRIVLIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 391.47, ALogP 4.14, HBA 5, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: DUQYTLRQOZWGID-ZZPQTYKZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2678.05
Compound (SMILES): CC(C)Nc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1
InChIKey: VZMDZXFRZYBQKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.33, ALogP 0.52, HBA 6, HBD 4, PSA 116.22, QED 0.6
Compound (SMILES): CN1CC[C@H]2c3ccc(O)cc3OC[C@]21C
InChIKey: SEPSSYLGBRIKNC-WCQYABFASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 219.28, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CCOc1ccc(CN2CCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: DYFWFMUVZWQKQN-BQAIUKQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.57, ALogP 3.19, HBA 5, HBD 3, PSA 87.82, QED 0.57
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: PZGSYNNVPNLHQG-AREMUKBSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Affinity On-target Cellular interaction (Mechanistic biochemical IP1 assay (CHO cells stably expressing human GnRH-R, synthetic agonist Buserelin at EC80)) EUB0000335a GNRHR
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(C)C
InChIKey: QVGZSUPAPQXRIF-XLXZRNDBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant LZ-fused MALT1 (340 to 789 residues) (unknown origin) using Ac-LRSR-AMC as substrate by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 629.8, ALogP 2.19, HBA 7, HBD 6, PSA 195.81, QED 0.09
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)c(OC)c2)cc2[nH]ncc12
InChIKey: WIXNJAYCHQCWTQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.4, ALogP 2.71, HBA 5, HBD 3, PSA 104.31, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CN3)cc2)cc1
InChIKey: KWPRPAMWUBNTIJ-ZCNNSNEGSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human DPPI using H-Gly-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.42, ALogP 1.5, HBA 5, HBD 3, PSA 108.94, QED 0.75
Compound (SMILES): COc1ccc(C2SCC(=O)N2c2ccc3oc(=O)ccc3c2)cc1
InChIKey: SIVGBONSDGNUGI-UHFFFAOYSA-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 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.4, ALogP 3.58, HBA 5, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(NC(=O)CCCCCC(=O)NO)c1
InChIKey: IPTFLDIVTQSKKG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.55, ALogP 3.87, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)NN)c(=O)[nH]n2)cc1C#N
InChIKey: MRYYMDRBOVKMRT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation preincubated for 5 mins followed by xanthine addition and measured after 20 mins by spectrophotometry
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.34, ALogP 1.09, HBA 6, HBD 3, PSA 133.89, QED 0.31
Compound (SMILES): CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)SC[C@H]12
InChIKey: JJADJMODPHLYCB-DAESXHAQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells transfected with APP695 assessed as reduction in amyloidbeta (1 to 40 residues) incubated for 24 hrs by sandwich ELlSA
Measurement: IC50 = 0.157 nM (pChEMBL 9.800000190734863)
Descriptors: MW 461.47, ALogP 3.27, HBA 7, HBD 2, PSA 113.39, QED 0.72
Compound (SMILES): Cc1cnc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)c(Cl)cn12
InChIKey: IXQKPZSMAFSERF-QVSURHGTSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 426.91, ALogP 2.54, HBA 8, HBD 3, PSA 114.49, QED 0.46
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)CC(=O)NCc2ccccc2)c1
InChIKey: ZZDRCLUTJPDPHV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 576.74, ALogP 6.51, HBA 4, HBD 3, PSA 104.53, QED 0.12
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC=C[C@H]12
InChIKey: XBROOAHZFKYEMP-DCHBRCABSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 286.46, ALogP 5.01, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=C(Cn1cnc2ccccc21)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QEAIBOSITKYISG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.95, ALogP 3.57, HBA 7, HBD 2, PSA 109.46, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1
InChIKey: ITRMZYSEZBCBEC-RTBURBONSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 372.87, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3C(F)(F)F)c(O)cc2Br)C1=O
InChIKey: UKWLGHWVQVFDIV-BASWHVEKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 505.27, ALogP 3.79, HBA 8, HBD 2, PSA 118.64, QED 0.6
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LYNVNLLRBYCWNP-HYTXCRMKSA-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 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 2841.44
Compound (SMILES): CC(C)N1CCC(Nc2nc(C3CCCCC3)nc3cc(N4CCN(C)CC4)c(F)cc23)CC1
InChIKey: LKNCEFIPICJUQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 468.67, ALogP 4.85, HBA 6, HBD 1, PSA 47.53, QED 0.68
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccc(Cl)cc2n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIKey: SZZIZAQWONFYCI-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.79, ALogP 3.24, HBA 5, HBD 3, PSA 108.63, QED 0.55
Compound (SMILES): C/C1=C\[C@H]2OC(=O)[C@@H](C)C2CC/C(C)=C/CC1
InChIKey: OVDMFKGCVWVONO-KQYDGSLVSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as activation of 3 uM strychnine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 234.34, ALogP 3.63, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@@H](N)CC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: VVBQERCSMRPJEM-JFSJZNAWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1061.3
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)s1
InChIKey: USKNIXHMCBFGHJ-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 335.43, ALogP 3.65, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(c2nc3cc(F)ccc3s2)CC1
InChIKey: BOEURQXXAPMOKJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.53, ALogP 3.21, HBA 7, HBD 1, PSA 96.77, QED 0.5
Compound (SMILES): CN1c2ccccc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIKey: RCOIXFCUIKRIFI-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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 to 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 292.36, ALogP 0.74, HBA 4, HBD 0, PSA 67.65, QED 0.72
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CCC(CO)C3)nc2n1
InChIKey: MHYOCBRKSCIZIF-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.27, ALogP 3.4, HBA 6, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN(C)C)CC2)n1
InChIKey: MKRQBWZUYRPLDM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 581.65, ALogP 1.01, HBA 12, HBD 0, PSA 122.05, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O
InChIKey: JHFQKHKWBJQSEO-ILRYNQFESA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 546.65, ALogP -0.23, HBA 10, HBD 5, PSA 151.67, QED 0.2
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cccc(Br)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: VKBOKKMDCMRRQE-MODREIIFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 617.48, ALogP 1.61, HBA 11, HBD 4, PSA 182.55, QED 0.2
Compound (SMILES): O=C(NN=C1CCCCC1)c1ccc(Br)cc1
InChIKey: MYANQCMUOIPHBP-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by PAGE-based cleavage assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.18, ALogP 3.5, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1cccc(Cl)c1
InChIKey: ITXGXIMXUPAVAA-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.78, ALogP 2.95, HBA 5, HBD 2, PSA 90.71, QED 0.78
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)c(Br)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: YZHJBNMUQWSHJV-VLRJHWBUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 539.38, ALogP 5.18, HBA 7, HBD 2, PSA 117.97, QED 0.16
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ICHXBMLANDAMGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 84370 nM (pChEMBL 4.070000171661377)
Descriptors: MW 511.39, ALogP 5.21, HBA 5, HBD 2, PSA 96.85, QED 0.35
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2ccccc2n1
InChIKey: CPWZBTGCZZXKKY-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 241.34, ALogP 2.3, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): CCOC(=O)c1ccccc1N/N=C(\C(=O)O)C(=O)C(F)(F)F
InChIKey: FKOIGOOOYIIWID-NVMNQCDNSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.23, ALogP 1.85, HBA 6, HBD 2, PSA 105.06, QED 0.36
Compound (SMILES): Cc1cc(O)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: QDABNZLSCGLKNY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 507.58, ALogP 5.92, HBA 7, HBD 2, PSA 79.23, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2ccco2)C2=C(CCCC2=O)N1
InChIKey: GGTYQECCGLBHGS-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 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 417.29, ALogP 5.19, HBA 4, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)c3cc(O)ccc3-c3ccc(C)c(C#Cc4ccc(O)cc4)c32)cc1
InChIKey: XMUYFSFAOAZCJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 524.62, ALogP 7.19, HBA 4, HBD 2, PSA 58.92, QED 0.24
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cc(Cl)cc(Cl)c2)Oc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: CULUMSKELKBMIF-PVHODMMVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 766.98, ALogP 6.53, HBA 6, HBD 3, PSA 122.83, QED 0.12
Compound (SMILES): CCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)c(Cl)c1
InChIKey: KTVKCZOVLWSGEM-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS addition measured every minute for 8 to 15 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.14, ALogP 7.88, HBA 5, HBD 0, PSA 43.18, QED 0.16
Compound (SMILES): COc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2cc(C)nc(C)c2)c1OC
InChIKey: KDQYCNKGLCACHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 540.66, ALogP 5.12, HBA 8, HBD 1, PSA 100.73, QED 0.3
Compound (SMILES): Brc1ccccc1/C=C1\C=C(CCN2CCOCC2)c2ccccc21
InChIKey: UVTSTWULNAZVGH-KNTRCKAVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.33, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1ccc(C)n1-c1ccccc1C(=O)NS(=O)(=O)C1CC1
InChIKey: XSWOUEHXBWLMOQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.4, ALogP 2.32, HBA 4, HBD 1, PSA 68.17, QED 0.94
Compound (SMILES): CN(O)C(=O)CS(=O)(=O)C(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: HLANOBCZDCGZQO-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.15, ALogP 1.43, HBA 5, HBD 3, PSA 132.21, QED 0.39
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3cccc(F)c3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: IVBNDCRHXGVWPI-ZSEKCTLFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2R receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated cAMP level treated with compound for 30 mins followed by vasopressin stinulation for 30 mins by microplate reader assay
Measurement: IC50 = 25665 nM (pChEMBL 4.590000152587891)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): COc1ccc2cc(C(=O)NCc3cnccn3)cnc2c1
InChIKey: SUEZWSBHODETDS-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.31, ALogP 1.96, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccccc4)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: ZVPWEEPGFQRTOU-VODWIHQMSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 710.82, ALogP 5.46, HBA 12, HBD 2, PSA 164.12, QED 0.14
Compound (SMILES): CCOc1cccc(C(=O)NNS(=O)(=O)c2c(F)cccc2OC)c1
InChIKey: KVTGQVGSGVQQRT-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.39, ALogP 1.86, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N\Nc1ccc(Cl)cc1
InChIKey: MPZJHHOHSQVTGT-ZDLGFXPLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19 using MFC as substrate incubated for 30 mins in presence of NADPH by fluorescence based assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 283.76, ALogP 4.58, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccs2)no1
InChIKey: REDWINSSNWWBGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 2.75, HBA 6, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: FRTKAQXJOWYVMP-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(F)cc3)c(=O)c3ccccc23)cn1
InChIKey: OAIBAEMTXANYLY-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.39, ALogP 3.17, HBA 5, HBD 1, PSA 68.92, QED 0.59
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](CC(C)C)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(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BADCDCDDDZFWFS-DNNLFIJOSA-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 2733.16
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1
InChIKey: YTQRIPIBBJPBBE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 586.55, ALogP 3.88, HBA 8, HBD 2, PSA 120.14, QED 0.24
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)COc1ccc(Br)cc1Br
InChIKey: QPEHGDBDELPQIK-QHHAFSJGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Competitive inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured at 1 min interval for 20 mins followed by every 15 mins for 2 hrs by fluorescence assay
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 427.11, ALogP 2.26, HBA 4, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CC3CCC2c2ccccc23)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OBHYBXXNOJTESD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 400.44, ALogP 2.59, HBA 6, HBD 1, PSA 88.29, QED 0.56
Compound (SMILES): CC(C)N1CCC(Oc2ccc(NC(=O)CN3CCOCC3)cc2)CC1.Cl.Cl
InChIKey: CGBAQHARXGJSSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 361.49, ALogP 2.21, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): CC(=O)N1CCC(n2cc(O)c(=O)cc2C)CC1
InChIKey: DVJBFIZBRIRHIU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 250.3, ALogP 1.05, HBA 4, HBD 1, PSA 62.54, QED 0.81
Compound (SMILES): Cc1c(C(=O)N2CC3CC3(O)C2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: MLKKPBATVGXXDX-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 357.4, ALogP 0.69, HBA 7, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): Cc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2nc1C
InChIKey: PNAOSQYOEDKVOU-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444, ALogP 3.53, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIKey: WFVZBDCRUPTVOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 580.7, ALogP 5.9, HBA 6, HBD 4, PSA 121.2, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=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@@H](C)O)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: QQYHYTRWPFWGFA-IPAKRPMYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1653.87
Compound (SMILES): CC1=C(c2ccccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(NS(C)(=O)=O)cc21
InChIKey: JJMJMBQBSOJTIB-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 522.64, ALogP 5.4, HBA 5, HBD 1, PSA 67.87, QED 0.41
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cnc(N)nc21
InChIKey: AWOSFEUBLOFLFP-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) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58