lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XSQYTLXRSZMOCG-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)C(F)(F)F)cc2)nc1-c1ccc2c(c1)CCNC2=O
InChIKey: SZTFNQBDJXEECV-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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 412.37, ALogP 3.42, HBA 5, HBD 2, PSA 97.97, QED 0.64
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(Cl)c2)c2cc(C3=CCNCC3)ccc2n1
InChIKey: OBAPTUSQZLPIHV-CQSZACIVSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.91, ALogP 5.14, HBA 4, HBD 2, PSA 49.84, QED 0.66
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1)C1CC1
InChIKey: BLBYEXNBBHKHRY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.62, ALogP 4.91, HBA 8, HBD 3, PSA 95.07, QED 0.32
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JPFBELCQJRROJG-HSTOOWCRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1052.2
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: RYZXOLRRXQNDPL-CTSQSXMVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1804.14
Compound (SMILES): CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AQRKVMWFQNRGMO-XHOQOAQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs by liquid scintillation counter
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 873.07, ALogP -0.54, HBA 10, HBD 13, PSA 347.14, QED 0.04
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nn4cc(F)cc4c(=O)[nH]3)c2)CC1
InChIKey: ZPMYIRPITCYZOS-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 383.39, ALogP 1.5, HBA 7, HBD 1, PSA 112.08, QED 0.74
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)nc1
InChIKey: FUGSGMMXUVQDOY-GHTZIAJQSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 494.67, ALogP 3.95, HBA 9, HBD 2, PSA 100.86, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(-c3ccc(NS(C)(=O)=O)cc3)c2)c1
InChIKey: BEUIXJCNKIYAAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 381.46, ALogP 3.75, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Br)c2)C(=O)c2ccccc21
InChIKey: PNPMUTACGLFLNC-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.33, ALogP 4.69, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): O=C(c1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C1CC1
InChIKey: VEZJVFDLUWRICT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Positive allosteric modulation of 5HT2C receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-induced reponse after 6 to 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.44, ALogP 3.6, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MYJVRBMKLJIVAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 578.55, ALogP 6.64, HBA 6, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): COC1(C)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: ZQFNHFFKBPDTDF-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 = 1 nM (pChEMBL 9)
Descriptors: MW 370.41, ALogP 1.16, HBA 7, HBD 1, PSA 97.52, QED 0.75
Compound (SMILES): CSc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UZNOKGGVHLKRMJ-PMXXHBEXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 0.26, HBA 9, HBD 3, PSA 105.56, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3ccccc3F)c2C)n1
InChIKey: NRLZMTJEBGRAKO-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 TR-FRET assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.4, ALogP 2.59, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: DPIXICCRUGPJIO-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 3178 nM (pChEMBL 5.5)
Descriptors: MW 455.54, ALogP 2.91, HBA 7, HBD 1, PSA 107.36, QED 0.52
Compound (SMILES): COP(=O)(Nc1cc(-c2ccc(C#Cc3ccsc3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: DIZORQWHXYUBAH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 507.57, ALogP 6.77, HBA 5, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DEXKNOLJFKCFGK-CALTXIARSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs by liquid scintillation counter
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 831.03, ALogP -0.84, HBA 10, HBD 13, PSA 330.07, QED 0.04
Compound (SMILES): CC1=NC(c2cn(Cc3ccc(Cl)cc3)c3ccccc23)CN1
InChIKey: AYMGWKBYYJUMBJ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 323.83, ALogP 4.41, HBA 3, HBD 1, PSA 29.32, QED 0.76
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(-c3ccccc3)n2)cc1
InChIKey: CXBDZLKTYZAQNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 24930 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.51, ALogP 5.51, HBA 5, HBD 0, PSA 53.47, QED 0.33
Compound (SMILES): COc1cccc(OS(=O)(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: RPRKYHQYIOKOND-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 324.79, ALogP 3.73, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2ncco2)C2=C(CCCC2=O)N1
InChIKey: LWQMLCPPROFMKR-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.28, ALogP 4.59, HBA 5, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): CSc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccccc3n2)cc1
InChIKey: CZPMLZVSDLAUQF-SDNWHVSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 378.55, ALogP 4.89, HBA 5, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1
InChIKey: ZOYWVBKIJSBNDB-XTWGIRIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.93, ALogP 4.64, HBA 6, HBD 1, PSA 60.56, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C(Oc3ccc(C(F)(F)F)cc3)CCOC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: FAWDIJHVVRAHBA-LUHGKDOJSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 776.83, ALogP 6.4, HBA 8, HBD 3, PSA 148.59, QED 0.13
Compound (SMILES): CCn1cc(-c2ccc(C(=O)NC3CCS(=O)(=O)CC3)c(Cl)c2)n2cncc2c1=O
InChIKey: UFVBQFHLAYMFPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 448.93, ALogP 2.14, HBA 7, HBD 1, PSA 102.54, QED 0.66
Compound (SMILES): CC(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FKFBPBIKLNMVHO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccc2c(=O)n(C3CCCCC3)c(=S)[nH]c2c1
InChIKey: ZHLQLNCTKHYLCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 453.63, ALogP 5.23, HBA 5, HBD 2, PSA 66.89, QED 0.38
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2)[C@@H](C)OC3)cc1NS(C)(=O)=O
InChIKey: QFLSXXXDGXJLLZ-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.66, ALogP 3.58, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): C/C=C1/C[N+]2([O-])CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: CNYOIGMTKAXVDP-APMQZZTASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.75, HBA 4, HBD 1, PSA 74.38, QED 0.22
Compound (SMILES): Oc1ccc(Cn2nnc3ccccc32)c2cccnc12
InChIKey: ORGIQKWUTQHCFB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 276.3, ALogP 2.73, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): COc1ccc(-c2c(-c3ccc(NC(C)=O)cc3)noc2CC(=O)O)cc1
InChIKey: IAOSJEXFHSRYOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.37, ALogP 3.6, HBA 5, HBD 2, PSA 101.66, QED 0.69
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC4CCOCC4)cc3)n2C)c(F)c1F
InChIKey: SPPGPICYBMUWLM-HXUWFJFHSA-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 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 550.58, ALogP 2.72, HBA 8, HBD 2, PSA 123.93, QED 0.41
Compound (SMILES): COC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: ILHVIROQSRNVIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 298.32, ALogP -0.14, HBA 5, HBD 1, PSA 106.77, QED 0.78
Compound (SMILES): CC(C)CC(=O)OC[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c1cc(C(=O)O)c(O)c2O
InChIKey: JCKZLCDLYGIHGC-XDNAFOTISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B preincubated for 10 mins followed by protein addition using pNPP substrate
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.57, ALogP 5.81, HBA 5, HBD 3, PSA 104.06, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc3sc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)nc3c2)n(C)n1
InChIKey: RGLQUAACTPRJLZ-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 494.69, ALogP 4.71, HBA 8, HBD 3, PSA 83.87, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WCLSQZOTPGJZMB-DXCTZZHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins by Gq protein activation based BRET assay
Measurement: EC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 2236.74
Compound (SMILES): CC(C)(C)c1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIKey: HSXVJLICURLLBY-GOSISDBHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.9, ALogP 5.49, HBA 4, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: DVPWKJRHSWVQTP-NIHSQVDASA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1600.9
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)NN(Cc1ccc(F)cc1)c1ccccc1
InChIKey: YFIRTELZAMWIHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.56, ALogP 3.05, HBA 6, HBD 2, PSA 76.63, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(C(C)(C)C)cc2)cc2ccn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)c12
InChIKey: LXNCCKZHPKPNCY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 525.69, ALogP 7.15, HBA 4, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): Brc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: TXADWVKFIMBTST-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.28, ALogP 5.08, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cccnc6)c5)CC4)cn3)nccc12
InChIKey: OKSIGHDJUXBCLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.57, ALogP 3.99, HBA 7, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(N=[N+]=[N-])cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JKFSQPLNNABFOX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.244 nM (pChEMBL 9.609999656677246)
Descriptors: MW 549.62, ALogP 2.94, HBA 8, HBD 2, PSA 172.92, QED 0.19
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4)c3)sc2n1
InChIKey: HSMMPAYXALDKQV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.63, ALogP 4.24, HBA 6, HBD 3, PSA 83.28, QED 0.39
Compound (SMILES): C=C[C@](C)(O)CC[C@H]1C(=C)C[C@H](OC(N)=O)[C@H]2C(C)(C)CCC[C@]12C
InChIKey: AYUNKKNCHLXEPI-YRJWVXGYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as reduction in OAG-induced calcium influx preincubated for 2 mins followed by OAG stimulation by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.52, ALogP 4.58, HBA 3, HBD 2, PSA 72.55, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCC1
InChIKey: HUGPPWFREWMGFZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.42, ALogP 4.6, HBA 4, HBD 1, PSA 72.47, QED 0.73
Compound (SMILES): C=CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: NXIWTWAXBFTQFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.55, ALogP 3.09, HBA 5, HBD 2, PSA 105.39, QED 0.56
Compound (SMILES): CN1CC(Cn2c3c(c4ccccc42)C(=O)NCC3)CC1=O
InChIKey: UERBETVZEWZRSL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 BD1 (49 to 170 residues) (unknown origin) using streptavidin-D2 biotinylated tetra-acetylated histone H4 peptide as substrate after 1.5 hrs by FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 297.36, ALogP 1.41, HBA 3, HBD 1, PSA 54.34, QED 0.91
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(CC1CCCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZBRDWJQOBYZMRM-APCIBVSVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 841.03, ALogP 1.33, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): O=c1oc(-c2ccccc2)nn1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: IOAXVKXNLDSFFC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.47, ALogP 3.24, HBA 6, HBD 0, PSA 54.51, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1F
InChIKey: KJIOCEDXGBGTQT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 586.55, ALogP 4.07, HBA 8, HBD 2, PSA 120.14, QED 0.19
Compound (SMILES): CN(c1cccc(CNc2nc(Nc3ccc(OCCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIKey: ATTMBNXPUWOYNQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK using poly[Glu:Tyr] (4:1) substrate in presence of 10 mM ATP and [gamma33P]-ATP
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 896.9, ALogP 4.02, HBA 14, HBD 4, PSA 227.56, QED 0.07
Compound (SMILES): COc1cc(-c2c(C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)ccc1O
InChIKey: OUCSAIWSGDPESV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 423.47, ALogP 5.05, HBA 5, HBD 2, PSA 79.62, QED 0.42
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: OYZFNFCUBFRNEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 561.45, ALogP 6.33, HBA 6, HBD 1, PSA 75.94, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)[nH]2)c(C)c1
InChIKey: HXELPYSJDRDOPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.41, ALogP 3.46, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): Cc1cccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)c1
InChIKey: YJQISPMIWAOWOU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 295.35, ALogP 1.78, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccc4sccc34)CC2)cc1Cl
InChIKey: HHSGPHVQIFGECU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.92, ALogP 4.81, HBA 5, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C(F)(F)F)n(C)n(-c4ccccc4)c3=O)noc1-2
InChIKey: BJUIRDMHSRJPBQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 498.46, ALogP 4.6, HBA 7, HBD 1, PSA 91.29, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C1CCCCC1
InChIKey: RNXOVAILEBQRET-RQZMOBKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 529.68, ALogP 4.2, HBA 6, HBD 3, PSA 94.92, QED 0.54
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(N5CCNCC5)nc4)ccc3s1)CCNC2
InChIKey: UTWVTAYHUTTXBC-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 577.78, ALogP 3.71, HBA 10, HBD 4, PSA 103.44, QED 0.21
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(C)cc23)CN1
InChIKey: BQJJRGRORCURGQ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of enterokinase activated recombinant mouse C-terminal His6-tagged KLK7 (Gln22 to Arg249 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.89, ALogP 3.9, HBA 5, HBD 1, PSA 63.46, QED 0.74
Compound (SMILES): COc1cc(C(=O)O)cc(-c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: CPEVDWTZEMTIHE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 390.4, ALogP 2.8, HBA 5, HBD 4, PSA 134.09, QED 0.41
Compound (SMILES): C[C@@H]1C[C@@H]([C@H]2OC2(C)C)O[C@H]2C[C@@]3(C)C(=C12)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C
InChIKey: ZMEUSLGYHAOCDR-SLGDLKFASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.69, ALogP 5.86, HBA 4, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)c1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIKey: XIBYSMPUNMZEDF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 445.52, ALogP 4.14, HBA 5, HBD 2, PSA 89.95, QED 0.22
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C(O)(C(F)(F)F)C1O
InChIKey: YJDSLORMPLJFPY-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.35, ALogP 2.27, HBA 6, HBD 4, PSA 114.37, QED 0.51
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(Cl)cn4)CC3)n[nH]c2N1
InChIKey: DUMVFLIJTMMSOV-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.8, ALogP 2.93, HBA 5, HBD 3, PSA 94.14, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1
InChIKey: ILHNIWOZZKIBNW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition Assay: The present invention provides a novel class of demethylase FTO inhibitors which inhibit FTO protein activity at very low concentration (typically IC50 values is below 30 μM).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 392.24, ALogP 5.13, HBA 5, HBD 3, PSA 87.39, QED 0.42
Compound (SMILES): Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2cc(F)c(S(N)(=O)=O)cc21
InChIKey: WVYNFQNTFXERSQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.44, ALogP 2.92, HBA 5, HBD 2, PSA 98.21, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: CFCNKBNDWQNSIO-OMRDMUBESA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 757.89, ALogP 1.88, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ncccc23)[C@H](O)[C@@H]1O
InChIKey: WIKWWKTTXFVGLP-SBMLGJNUSA-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 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 617.48, ALogP 1.61, HBA 11, HBD 4, PSA 182.55, QED 0.2
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([S+](C)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: CTGVJMLHRQUCOV-HOIHQYMQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 657.73, ALogP 4.28, HBA 8, HBD 1, PSA 99.56, QED 0.21
Compound (SMILES): COc1ccc(C(=O)/C=C/C2=Cc3c(ccc4ccccc34)OC2)cc1
InChIKey: VGKLJJYYARHSAF-WUXMJOGZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CC1c2nnn(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1
InChIKey: LRDCYOQEJAADOU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonistic activity against NK3R (unknown origin) expressed in CHO cells assessed as inhibition of NKB-induced intracellular calcium flux by Calcium 4 assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 387.42, ALogP 3.71, HBA 5, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): Cc1cc(C2CCCC2)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: QCDRXHHDBBQQLP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 595.79, ALogP 5.79, HBA 7, HBD 2, PSA 99.15, QED 0.27
Compound (SMILES): Cc1c(CCC(=O)O)cccc1C(=O)NC(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: BDFNNCBBLJDHGZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477, ALogP 6.39, HBA 3, HBD 2, PSA 79.29, QED 0.39
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(N2CCOCC2)c(-n2cc(CNc3ccc(F)cc3)nn2)c1
InChIKey: PFUYIVGOMDDJDW-FOWTUZBSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified recombinant human IDO1 using L-tryptophan substrate incubated fro 30 mins
Measurement: IC50 = 58350 nM (pChEMBL 4.230000019073486)
Descriptors: MW 437.48, ALogP 3.34, HBA 7, HBD 2, PSA 92.51, QED 0.55
Compound (SMILES): O=C(O)COc1ccc(OCc2nnc(-c3ccccc3)o2)cc1F
InChIKey: DAUBGTPWOLTTRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.3, ALogP 2.92, HBA 6, HBD 1, PSA 94.68, QED 0.7
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)C(c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)c1C(F)(F)F
InChIKey: PLPTWKQUOJUOPK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 530.97, ALogP 7.35, HBA 3, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc12
InChIKey: FJFDUPJFYCIIJL-FQEVSTJZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.42, ALogP 2.23, HBA 4, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccccc2)c1
InChIKey: QKCLNALYVLGWBJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.51, ALogP 4.4, HBA 4, HBD 2, PSA 62.81, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: VHWMVBCOAYPSPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 346.39, ALogP 3.66, HBA 3, HBD 3, PSA 83.12, QED 0.66
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCC4CCCCN4C)cc3[nH]c2=O)ccc1C#N
InChIKey: SNBIPUDRMOXTPE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.97, ALogP 4.54, HBA 6, HBD 2, PSA 90.38, QED 0.53
Compound (SMILES): COc1cc(NC(=O)C2CCC2)cc2sc(NS(=O)(=O)c3ccccc3)nc12
InChIKey: MYAZRZXEEPRACK-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 417.51, ALogP 3.84, HBA 6, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC3(COC3)[C@@H]2c2ccccc2)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: QNCXOZJAOKTBHL-GKVSMKOHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 562.55, ALogP 5.42, HBA 8, HBD 1, PSA 94.4, QED 0.35
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC(C)CO)cc21
InChIKey: PXZOCYIGBPNHIZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.52, ALogP 3.45, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIKey: VUSBFQZSDADXBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 449.62, ALogP 4.76, HBA 5, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): C#CCN1Cc2ccc(Br)cc2C1
InChIKey: SVFQHRDVRHIUAC-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 236.11, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C(CSC(c1cc(F)cc(F)c1)P(=O)(O)O)NO
InChIKey: CHWZNLZHQNRDMJ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.22, ALogP 1.38, HBA 4, HBD 4, PSA 106.86, QED 0.37
Compound (SMILES): COc1c(OCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: BBWQCGSWHGDZQR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 508.57, ALogP 5.99, HBA 7, HBD 2, PSA 115.43, QED 0.21
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(C#N)cc1
InChIKey: XQUOMMBWBQNBPY-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 323.36, ALogP 3.93, HBA 4, HBD 1, PSA 82.83, QED 0.74
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4n3C)cc2)c(C(=O)O)c1
InChIKey: ZJIBVIUUUMVDKB-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 595.53, ALogP 7.25, HBA 5, HBD 2, PSA 104.53, QED 0.21