lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(CNc2ccc(O)c(O)c2)cc1O
InChIKey: BOLQVOXQHFRJPR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of recombinant bovine liver ARGI using L-arginine as substrate incubated for 60 mins by spectroscopic analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 247.25, ALogP 2.12, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): Cc1cccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)c1
InChIKey: RLECFWKZCDJCDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.43, ALogP 5.55, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: MLKQCHVDLYOGIM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5 days by spectrophotometric method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 510.5, ALogP 2.01, HBA 6, HBD 6, PSA 183.16, QED 0.28
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)OC2
InChIKey: TYHBRTURECWDPC-UUILKARUSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.9, ALogP 5.96, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): Clc1ccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCN(Cc4ccc(C(Nc5ccnc6cc(Cl)ccc56)c5cccc(Cl)c5)cc4)CC3)cc2)cc1
InChIKey: QNFSTCYJPVJYIX-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]-CQ transport incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 868.74, ALogP 13.12, HBA 6, HBD 2, PSA 56.32, QED 0.13
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: BRUMDLGOMXXMLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.56, ALogP 4.1, HBA 7, HBD 2, PSA 79.1, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
InChIKey: KGJQOJHIJPVGFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.51, ALogP 4.8, HBA 7, HBD 2, PSA 99.93, QED 0.54
Compound (SMILES): COc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2N2[C@@H](C)COC[C@@H]2C)cc1Cl
InChIKey: JDAYYWUORPZJTM-QWRGUYRKSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.33, ALogP 3.7, HBA 8, HBD 2, PSA 105.91, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F
InChIKey: MUNYSECSUYENNT-GNAFDRTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.72, ALogP 3.08, HBA 7, HBD 5, PSA 158.71, QED 0.2
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(Cc4ccc(-n5c(O)nnc5-c5ccc(O)cc5O)cc4)CC3)CC1)c1nnc(C)n1-2.O=C(O)C(F)(F)F
InChIKey: PYODHXCWDOLBMM-KGLWNCEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 BD1 and BD2 expressed in Escherichia coli BL21 incubated for 2 hrs under shaking condition by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 847.45, ALogP 6.61, HBA 14, HBD 3, PSA 161.26, QED 0.14
Compound (SMILES): CCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl
InChIKey: DSSSDUBQLHYAHS-GNAFDRTKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth at 30 degreeC measured after 24 to 48 hrs
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 345.57, ALogP 5.72, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: ICPPNVWXBOYJQQ-IWNQREEOSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 3084.74
Compound (SMILES): CN(c1cccc(-c2nc(/C=C3\SC(NCC(C)(C)CO)=NC3=O)cs2)c1)S(C)(=O)=O
InChIKey: FENXKDAYRJTEQW-SXGWCWSVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 480.64, ALogP 2.78, HBA 8, HBD 2, PSA 111.96, QED 0.59
Compound (SMILES): COc1ccc(C2(F)CC2N)cc1
InChIKey: IFVJHRWUMHINNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5ccc(Cl)cc5Cl)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: HNCYTCPXEPRLLK-IXYQXGNYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 617.75, ALogP 10.15, HBA 4, HBD 2, PSA 53.85, QED 0.33
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2ccc(F)cc2)c1=O
InChIKey: FTWJNKSMXXZPHK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 534.48, ALogP 3, HBA 9, HBD 2, PSA 137.21, QED 0.37
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(F)cc1
InChIKey: QKNUHBOQEJLPLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 283.27, ALogP 1.75, HBA 6, HBD 1, PSA 86.69, QED 0.77
Compound (SMILES): COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cnn(S(C)(=O)=O)c3)cc2Cl)cc1C(C)C
InChIKey: LJTAWAVSFHPTTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 512.42, ALogP 5.1, HBA 7, HBD 1, PSA 99.52, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1
InChIKey: PCXQMXOZVBOLDT-BWAHOGKJSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 873.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 489.54, ALogP 3.6, HBA 10, HBD 3, PSA 132.17, QED 0.28
Compound (SMILES): CCOc1ncc(-c2cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CC34CCN(C)CC4)[nH]2)cn1
InChIKey: UKBZWOAYQVHEBM-YADHBBJMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 496.66, ALogP 4.08, HBA 7, HBD 2, PSA 113.1, QED 0.4
Compound (SMILES): COc1ccc(CN(C)CC(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: UUQFCXVQVWYJQB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.7, ALogP 6.05, HBA 5, HBD 1, PSA 62.24, QED 0.36
Compound (SMILES): N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: ILNOJESQIBYYJI-NIRIFSCTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 664.58, ALogP 4.63, HBA 6, HBD 0, PSA 111.44, QED 0.33
Compound (SMILES): Cc1cc(Cl)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: HCWFBQKMPYYLEL-FQEVSTJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 490.01, ALogP 4.3, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): COc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)c3cc(-c4ccc(S(=O)(=O)O)cc4)ccc32)cc1
InChIKey: BVWKMNLPUMKEMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 20 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 501.52, ALogP 5.52, HBA 7, HBD 1, PSA 124.56, QED 0.18
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)(C)C)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: HDZRQPPPUOILEX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.61, ALogP 5.28, HBA 9, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](C(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)CC1
InChIKey: PCSIMIBXZWTDIC-SHTZXODSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.59, ALogP 4.2, HBA 6, HBD 2, PSA 84.19, QED 0.44
Compound (SMILES): Cc1cc2c(-c3cccs3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: VEOXKUPFVGUXAN-WOJBJXKFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.62, ALogP 3.8, HBA 6, HBD 4, PSA 98.91, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC23CCNCC3)[C@@H](O)[C@H]1O
InChIKey: YCKWGYGWVSPDST-XNIJJKJLSA-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) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 375.43, ALogP -1.14, HBA 10, HBD 4, PSA 134.58, QED 0.52
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCC(Cc2ccccc2)CN2CCCC2)c2cn[nH]c2n1
InChIKey: MXNQLAGXKPMVEH-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 453.59, ALogP 4.62, HBA 4, HBD 2, PSA 73.91, QED 0.41
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(-c4cnn(C)c4)c3n2)C(C2CC2)C1=O
InChIKey: YURLPJWJAMNELP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal His6-tagged FGFR3 (447 to 761 residues) expressed in Sf21 cells using biotinylated EQEDEPEGDYFEWLE peptide as substrate preincubated for 4 hrs followed by substrate addition and measured after 1 hr in presence of ATP by FRET assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 1.42, HBA 6, HBD 1, PSA 82.94, QED 0.77
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(C3CC3)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: UJPBPQCYUVQUCG-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.82, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(OCc3ccccc3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: PSHOPMMYUXRQSH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.44, ALogP 5.29, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIKey: KJJDWPKHXXARNK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 540.6, ALogP 5.62, HBA 8, HBD 1, PSA 103.82, QED 0.23
Compound (SMILES): Cc1cc(C)cc(N2C=Nc3cc(Cl)c(-c4cccc(O)c4)cc3C2C(=O)NC[C@H](C)N)c1
InChIKey: GATZLAUZTLRQHZ-LFUZPPSTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.98, ALogP 5.01, HBA 5, HBD 3, PSA 90.95, QED 0.5
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIKey: LCCYGLSQPCXNFG-MYYSRTQBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 458.53, ALogP 4.01, HBA 5, HBD 2, PSA 60.08, QED 0.53
Compound (SMILES): CSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1F
InChIKey: MBVVAHWIXVFNDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.46, ALogP 4.4, HBA 6, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: UUCQCBSUVYWPMO-SKAORLFQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 954.92, ALogP -5.94, HBA 16, HBD 12, PSA 429.94, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CSCC(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: FCVRBMKRJMEDCP-FLYJDYBWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 4795.49
Compound (SMILES): CNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1
InChIKey: MHMYJCLXCVERJZ-ZDUSSCGKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 412.43, ALogP 0.97, HBA 8, HBD 2, PSA 127.58, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C\CCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: NORWCZMTXKXQSP-DNFNZZLOSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged GGPPS (1 to 300 residues) expressed in Escherichia coli
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.34, ALogP 1.9, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(/C=C/C4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: TYYILLQOICDHCX-FNORWQNLSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 596.68, ALogP 5.59, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): Cc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
InChIKey: AKKSYNYWRVMBOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 602, ALogP 5.04, HBA 8, HBD 3, PSA 144.89, QED 0.25
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(CC3CCCCC3)nc21
InChIKey: HVSCXNUTZFPTIV-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.49, ALogP 4.36, HBA 5, HBD 0, PSA 56.89, QED 0.48
Compound (SMILES): S=C(SSC(=S)n1cccn1)n1cccn1
InChIKey: WBCSTUXWHWFJDX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.43, ALogP 2.43, HBA 8, HBD 0, PSA 35.64, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: QQGKDRSESGQPHS-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 19650 nM (pChEMBL 4.710000038146973)
Descriptors: MW 439.54, ALogP 3.74, HBA 5, HBD 2, PSA 101.88, QED 0.52
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3C[C@H]4CC[C@@H](C3)O4)n2)c(C(F)F)n1
InChIKey: LQGAWYMZNALSQI-PHIMTYICSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residue incubated for 1 hr by Western blot analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.42, ALogP 1.05, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ccc2c1
InChIKey: LUHNVZIVYLMEPK-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 646.64, ALogP 5.66, HBA 5, HBD 1, PSA 103.44, QED 0.16
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: BSXQVQWPUDTWJI-AXKOFXMCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.03, ALogP 3.51, HBA 6, HBD 2, PSA 81.59, QED 0.7
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-DMDYGQEQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): Cn1ccc2c(C(=O)Nc3cccc4c3N(Cc3ccc(OC5CCNCC5)cc3)CCC4)cccc21
InChIKey: GYDRVKMTXGOFER-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 494.64, ALogP 5.51, HBA 5, HBD 2, PSA 58.53, QED 0.37
Compound (SMILES): CCN1CCC2(CC1)OCCN2C(=O)CCC(=O)c1ccc(F)cc1F
InChIKey: XZFMBXRPCCDPTB-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 2.6, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): COc1cc(C(=O)N2CC(C)(CCO)OC[C@H]2C)cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12
InChIKey: SYOQCGVBTHUUMR-ZRXROJEFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.98, ALogP 4.66, HBA 7, HBD 2, PSA 97.06, QED 0.5
Compound (SMILES): Cc1cc(Nc2nccc(N)n2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: JQWYEJCYCICMMX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): Cc1ccc(O)cc1C(=O)N1CCC(C(=O)c2ccc(C(C)C)cc2)CC1
InChIKey: JNGYBTZFWSODPE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.47, ALogP 4.56, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YEHIQLFWIXNHLH-PZXQYZSTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 4013.55
Compound (SMILES): Cc1c(CNc2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: ONXWXHSLFZSZBT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 3673 nM (pChEMBL 5.429999828338623)
Descriptors: MW 477.61, ALogP 5.81, HBA 5, HBD 3, PSA 77.31, QED 0.24
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1oc(C)nc1C(=O)N2C
InChIKey: VOMUNQZHFLKTEG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 547.66, ALogP 3.1, HBA 11, HBD 1, PSA 106.34, QED 0.51
Compound (SMILES): CC(C)(C)n1nnnc1CNCc1ccc(C(=O)NO)cc1
InChIKey: KNBSOWGRBOSFQB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 304.35, ALogP 0.84, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2(C)CCC2)cc1)c1ccccc1
InChIKey: QNTSXCJRXSEAAM-UWJYYQICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)CSc3nc(N)c(C#N)c(-c4ccc(OC)cc4)n3)s2)cc1
InChIKey: BGDAILDJTKTVIH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 503.61, ALogP 5.02, HBA 10, HBD 1, PSA 124.01, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1OCc1ccccc1
InChIKey: VCSRVQBJTHVXLE-WGSAOQKQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.46, ALogP 3.26, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): CCOC(=O)C[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(=O)OCC
InChIKey: XKHWMHNUWYFWPL-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 427.42, ALogP 1.57, HBA 12, HBD 1, PSA 138.67, QED 0.41
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1F
InChIKey: YXAWCFSOXXFRII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 598.99, ALogP 5.57, HBA 9, HBD 2, PSA 131.75, QED 0.14
Compound (SMILES): COc1ncc(-c2nc3c(N4CCCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: QQCIIZITYGBSMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 504.54, ALogP 3.84, HBA 9, HBD 1, PSA 110.2, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Nc2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1
InChIKey: QOTBNWCJURNORO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.68, ALogP 5.64, HBA 5, HBD 1, PSA 78.95, QED 0.41
Compound (SMILES): Cc1cc(Nc2cc(N3CCNCC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: RIYDOTWDTHRXAQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 409.49, ALogP 1.46, HBA 8, HBD 3, PSA 104.18, QED 0.7
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
InChIKey: AOUBIOBIGLBKBZ-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.38, ALogP 1.73, HBA 4, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): Cc1cn2nc(-c3cn4cc(C5CCNCC5)nc4s3)cc(C)c2n1.Cl
InChIKey: ZMXDTPFOOSSKQV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by MSD assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 352.47, ALogP 3.19, HBA 7, HBD 1, PSA 59.52, QED 0.6
Compound (SMILES): O=C(O)c1ccnc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: KXYBGDJWPJYLTB-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 367.33, ALogP 3.1, HBA 5, HBD 1, PSA 75.55, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: BQBBORKIIPYJTI-KAKJVXKTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1213.46
Compound (SMILES): c1cc(N2CCCC2)ccn1
InChIKey: RGUKYNXWOWSRET-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CKalpha1 assessed as dissociation constant by spectroflurometry
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 148.21, ALogP 1.68, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: QUYXPVXTKPTPCA-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 456.51, ALogP 3.51, HBA 7, HBD 2, PSA 119.13, QED 0.44
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
InChIKey: JYCIRBNTFVOBFT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.65, ALogP 4.53, HBA 7, HBD 4, PSA 141.34, QED 0.2
Compound (SMILES): CC1(C)NC(=O)C(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIKey: JZGDGOPAILPPQA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.23, ALogP 2.41, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): N#Cc1c(F)cc(-n2c(C(=O)NC3CCC3)cc3cccnc32)cc1F
InChIKey: JYDROABKJNBRFC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 352.34, ALogP 3.46, HBA 4, HBD 1, PSA 70.71, QED 0.78
Compound (SMILES): COc1cc2cnccc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QNAXJCRMZXFDBD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.98, ALogP 5.36, HBA 8, HBD 2, PSA 106.1, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIKey: DGGFAHZBTMHKSX-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.39, ALogP 1.65, HBA 5, HBD 1, PSA 63.05, QED 0.84
Compound (SMILES): COC(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: VBNPFKOUEKQSDK-AATRIKPKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 446.56, ALogP 4.06, HBA 8, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): O=S(=O)(/C=C\c1cccnc1)c1cccc(F)c1
InChIKey: FRWJHAPILQZOGG-VURMDHGXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 263.29, ALogP 2.67, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)o1
InChIKey: JGYKHXXNRIQEJX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 616.7, ALogP 5.33, HBA 8, HBD 2, PSA 141.31, QED 0.22
Compound (SMILES): COc1cc(C(F)(F)F)ccc1Cc1c(C)nc2nonc2c1N
InChIKey: QZAGZJOGIKVNCE-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT expressed in HEK293 cells harboring -preproghrelin in presence of Octanoate-BSA incubated for 5 hr by ELISA
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 338.29, ALogP 3.13, HBA 6, HBD 1, PSA 87.06, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CNCc2nnnn2C2CCCCC2)cc1
InChIKey: LBVQCGLXYULKBQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 330.39, ALogP 1.59, HBA 7, HBD 3, PSA 104.96, QED 0.55
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(-c3ccccc3)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: AUPLVSRNEDDDDD-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 424.86, ALogP 3.83, HBA 5, HBD 1, PSA 68.4, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: NNDHCRGVTNXNJW-ROUUACIJSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of recombinant human S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.49, ALogP 5.62, HBA 4, HBD 3, PSA 135.75, QED 0.08
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-MRJIRHQNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): Brc1ccc2c(c1)nn1cc(Br)cnc21
InChIKey: UMYLGRKRZQQJRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.98, ALogP 3.41, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): Cn1ncc2cc(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)ccc21
InChIKey: HWTFRRKDPZGIBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.84, ALogP 4.75, HBA 5, HBD 2, PSA 76.77, QED 0.47
Compound (SMILES): CN(C)CC[C@@H]1CCC[C@H](c2ccccc2)C1
InChIKey: ZYBYYRNPRPPBBV-HOCLYGCPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 231.38, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.76