lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc2nc(SSc3nc4ccc([N+](=O)[O-])cc4s3)sc2c1
InChIKey: MFCGAIPEIISLHT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 5.52, HBA 10, HBD 0, PSA 112.06, QED 0.23
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(F)cc(-c3cccc(CC(=O)O)c3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: CDHQAOOWCWLBPA-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 446.48, ALogP 4.18, HBA 5, HBD 3, PSA 125.02, QED 0.54
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2c(F)cnc(-c3cnc(C(F)(F)F)nc3)c2F)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: RZMBEUPDQABNNP-LSKLOWJMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 577.48, ALogP 3.78, HBA 6, HBD 1, PSA 105.15, QED 0.45
Compound (SMILES): COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N4CCCC4)n3)ccc2=O)cc1OC
InChIKey: RTLBVKTXKWCWQH-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 594.61, ALogP 3.57, HBA 9, HBD 0, PSA 120.69, QED 0.33
Compound (SMILES): CN(C/C=C/C1CCCCC1)Cc1cccc2cc[nH]c12.Cl
InChIKey: WYRYSKDBAKGPAE-MLBSPLJJSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 282.43, ALogP 4.74, HBA 1, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC#Cc4cccc(C(F)(F)F)c4)no3)nc2n(CCC)c1=O
InChIKey: CNRBQJWUBSIUAD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 501.47, ALogP 3.81, HBA 8, HBD 1, PSA 107.94, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NCC(=O)NO)cc2)cc1
InChIKey: CSAOAWYZIGAFLB-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.37, ALogP 1.15, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): c1nc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: DJVYXMINSBMUHH-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.51, ALogP 2.91, HBA 6, HBD 2, PSA 75.3, QED 0.84
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3ncnc4sccc34)CC1)CCCC2O
InChIKey: BVMHGNCIMARWAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.55, ALogP 1.75, HBA 9, HBD 1, PSA 87.38, QED 0.68
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(C(F)(F)F)cn3)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: DVTMYMJGYIILDE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 497.88, ALogP 6.98, HBA 3, HBD 1, PSA 50.8, QED 0.23
Compound (SMILES): COCCOc1ccnc(NC(=O)c2csc(-c3nncn3C(C)C)n2)c1
InChIKey: YDJAIOVUUHNVID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) assessed as reduction in JNK phosphorylation by cell based assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.45, ALogP 2.65, HBA 9, HBD 1, PSA 104.05, QED 0.59
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3c(N)c2c1
InChIKey: UKJBODIDHYFATH-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.41, ALogP 4.53, HBA 6, HBD 2, PSA 120.38, QED 0.29
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIKey: XIQKDUKFFKQZAO-DNRQZRRGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells incubated for 600 secs at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 509.67, ALogP 2.82, HBA 6, HBD 1, PSA 60.94, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cn2)o1
InChIKey: DKJYOUKNZYTRBM-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 423.47, ALogP 4.22, HBA 7, HBD 1, PSA 95.71, QED 0.52
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2n1C[C@@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-GOTSBHOMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c(=O)[nH]ncc23)c1
InChIKey: YYFWVXHZOKCWDD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.48, ALogP 3.78, HBA 5, HBD 3, PSA 116.94, QED 0.44
Compound (SMILES): CCN1CC(CNC(C)=O)Cc2ccccc21
InChIKey: TVPLTLRWEPHDMW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 232.33, ALogP 1.82, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1=C(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)cc2OC1(C)C
InChIKey: BUPRRNULXUIUST-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in Sprague-Dawley rat kidney cytosolic fraction measured after overnight incubation by liquid scintillation counting method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 361.44, ALogP 4.19, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@@H](Cc3ccccc3)N(C)C2=O)c1
InChIKey: DKDWGDUAHFBLEQ-GJBCSVNNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 598.79, ALogP 4, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccccc2n1-c1ccccc1
InChIKey: HKVXFVNQSZBSCM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 5.79, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)c1
InChIKey: KAFUTOCNPUPSNE-VGSWGCGISA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.51, ALogP 2.78, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccccc3)CC[C@@H]12
InChIKey: CXCHAQSCCCXEAH-QKONGSNMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5alpha-reductase type1 expressed in baculovirus expression system using [7-3H]T as substrate pretreated for 18 hrs followed by substrate addition measured after 90 mins by reverse-phase HPLC method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.56, ALogP 4.76, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): COC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: DBYZYINLMCHTES-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.59, ALogP 3.55, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): COc1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIKey: UBWXZJVRWZWCHA-XUZZJYLKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 592.02, ALogP 5.1, HBA 8, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PQOIJAGLLIMUJR-RMXYKXGFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 447.66, ALogP 5.01, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): O=C(O)COn1c(=O)[nH]c2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIKey: ACNNHFGAYJDNJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 315.62, ALogP -0.24, HBA 7, HBD 2, PSA 144.53, QED 0.58
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: DQNQYNSKEXTILY-KEBDBYFISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 16650 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.76, ALogP 3.87, HBA 5, HBD 2, PSA 104.83, QED 0.41
Compound (SMILES): Cc1cc(C)cc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)c1
InChIKey: JSBVZBNPPFFYSU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.32, ALogP 2.57, HBA 6, HBD 0, PSA 87.26, QED 0.48
Compound (SMILES): CC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIKey: YLJNGHKLWZPDSX-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.38, ALogP 1.78, HBA 5, HBD 2, PSA 103.54, QED 0.83
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: PUCCJLCVNUSFNE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.68, ALogP 5.19, HBA 7, HBD 0, PSA 56.98, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(\CC(C)CO)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: YXZWFFNGLDURRL-QVIHXGFCSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.61, ALogP 5.53, HBA 5, HBD 1, PSA 59, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc([C@@]23CCC[C@@H]([C@@H]2O)N(CC/C=C/c2ccccc2)CC3)c1
InChIKey: DOCVUHRNSOKTFH-QXVHIOGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.5, ALogP 4.35, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: ZDXIDBRGTYDHBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.44, ALogP 2.84, HBA 7, HBD 1, PSA 120.62, QED 0.61
Compound (SMILES): COc1ccc(F)c(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: XPRNCYYNZSNAKJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 212.29, ALogP 2.08, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): Fc1cccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)c1
InChIKey: CKBOIXJYIGDKSL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.45, ALogP 4.95, HBA 5, HBD 1, PSA 51.97, QED 0.54
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12)C(C)C
InChIKey: BILLKKQBFCCLFN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.38, ALogP 6.09, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: QJLRUAVQNXTCMO-RDJZCZTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.93, ALogP 2.24, HBA 9, HBD 2, PSA 113.35, QED 0.59
Compound (SMILES): CNc1ncc2c(n1)N([C@@H]1CCCN(C(=O)/C=C/CN(C)C)C1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: DPADFABSXXWTCR-UGAXZCSASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 578.5, ALogP 3.9, HBA 8, HBD 1, PSA 103.37, QED 0.47
Compound (SMILES): Cc1nnc(/C=C/c2ccc(C3(C)c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)o1
InChIKey: BIYDFHJZBMADSS-LHHJGKSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.51, ALogP 5.72, HBA 5, HBD 1, PSA 62.39, QED 0.44
Compound (SMILES): c1c2c(cc3c1OCO3)[C@H]1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): O=C(CC[C@@H](NC(=O)c1ccccc1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: APDPXKPLRPNYCX-HSZRJFAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.57, ALogP 3.07, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UOLICGDBHYFWJG-AUVYRDFASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 2168.69
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1OC2
InChIKey: DLLFQGXTJIDXMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 502.52, ALogP 5.79, HBA 7, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): COC(=O)CN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1
InChIKey: GJOIRBLQYFMCGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.5, ALogP 2.4, HBA 9, HBD 1, PSA 116.23, QED 0.38
Compound (SMILES): Cc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F
InChIKey: NRDVNSLOKZCIOU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.98, ALogP 4.22, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1c2c(nn1Cc1ccccc1)C(=O)N([C@H]1COc3ccccc3N(C)C1=O)CC2
InChIKey: MDDHOJGACPRKMS-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 416.48, ALogP 2.66, HBA 5, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cn1
InChIKey: OCAHUHKGYSDXIS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 403.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: UCWJRAYZHGNXAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 557.85, ALogP 7.1, HBA 4, HBD 1, PSA 69.72, QED 0.16
Compound (SMILES): COCCCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: GRUDLDUJVATURL-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 343.44, ALogP 2.76, HBA 5, HBD 2, PSA 59.64, QED 0.75
Compound (SMILES): O=C(O)CCn1ccc2ccc(Cl)cc21
InChIKey: LLEYHJBTSQUOOP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 223.66, ALogP 2.77, HBA 2, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XIRJMDJZAGRCLB-XZZRFHDESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 916.09, ALogP -4.5, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C#N)cc3)c(C#N)c2)cc1
InChIKey: CIBNKIMSTWKBGP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.46, ALogP 3.98, HBA 6, HBD 2, PSA 132.08, QED 0.61
Compound (SMILES): ClC1=C(Cl)C(Cl)=C(Cl)C1=NNc1ccccc1
InChIKey: LFEQORQRZLZBJS-UHFFFAOYSA-N
Target: DEP domain-containing mTOR-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TB45
Assay: Inhibition of DEPTOR in human RPMI8226 cells assessed as increase in mTOR kinase activity by measuring induction of p70 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 308, ALogP 4.85, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cccc(CO)c3)c2c1N
InChIKey: IPUASUDWUJPHPE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 443.62, ALogP 5.07, HBA 7, HBD 2, PSA 95.09, QED 0.39
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Br)c2)cc1
InChIKey: JRFOQXXFYASPEX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 537.45, ALogP 5.11, HBA 5, HBD 0, PSA 51.24, QED 0.44
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]1C(N)=O
InChIKey: NVXBSVRJYKSJFK-LPNRQUNZSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 239.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 790.89, ALogP -3.39, HBA 14, HBD 10, PSA 296.33, QED 0.07
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: NHYVGDCZYBIGJH-IHZBLBIESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 850.78, ALogP 2.47, HBA 7, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): Cn1c(=O)ccc2cc(NS(C)(=O)=O)ccc21
InChIKey: JXAIUTWBDRKXTR-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 252.29, ALogP 0.91, HBA 4, HBD 1, PSA 68.17, QED 0.86
Compound (SMILES): O=c1[nH]cnc2nc([C@@H](O)c3ccccc3)[nH]c12
InChIKey: IEXFYTIDIVBVEO-VIFPVBQESA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in CHO cells assessed as reduction in [3H] 2-deoxyglucose uptake
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 242.24, ALogP 0.73, HBA 4, HBD 3, PSA 94.66, QED 0.62
Compound (SMILES): CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C(F)(F)F)c(C(F)(F)F)c3)cc2)[C@H]1CO
InChIKey: FYPZBZFXJUJJRA-AQNXPRMDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.43, ALogP 5.16, HBA 3, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): CN(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: UDXZFFICTQBXSV-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 431.51, ALogP 6.23, HBA 5, HBD 2, PSA 70, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCC(=NOCc3ccccc3)CC2)cc1F
InChIKey: KLPYGTAZYKQPSL-VEILYXNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 523.06, ALogP 5.91, HBA 7, HBD 2, PSA 92.68, QED 0.34
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC
InChIKey: PZUUOWOXTDNPIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.57, ALogP 5.42, HBA 6, HBD 1, PSA 59, QED 0.27
Compound (SMILES): CSc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: JTQKQCSSEXNVMV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.47, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/C1=CC=C2C=CC(Br)=CC21.Cl
InChIKey: UANXJJAZPJEOAW-DOELHFPHSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.31, ALogP 3.84, HBA 5, HBD 0, PSA 92.88, QED 0.39
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
InChIKey: GMKWDFMANHJRNB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 480.57, ALogP 2.98, HBA 7, HBD 3, PSA 103.37, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(N)CC2)c2ccc(C#N)cc2)cc1
InChIKey: RDVCLCXMEGKXDK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.52, ALogP 2.01, HBA 5, HBD 1, PSA 107.5, QED 0.81
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
InChIKey: ASZPIOTWYSADLY-VXNXHJTFSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 614.82, ALogP 5.07, HBA 11, HBD 2, PSA 124.81, QED 0.22
Compound (SMILES): COc1ccc(C2=CCCNC2COc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cc1
InChIKey: DNQADLDUDWZDDU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 510.01, ALogP 4.57, HBA 7, HBD 2, PSA 89.55, QED 0.46
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F
InChIKey: GUKPXCNCKVJPOE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.93, ALogP 4.65, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): O=C(NCC1NCCc2ccccc21)C1CCCC1
InChIKey: PYYLZXCVSMUUAL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.37, ALogP 2.18, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5ccc(C)cc5)CC4)c3)nc2n(CCC)c1=O
InChIKey: MAEJGFMVLWHJPK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.62, ALogP 2.23, HBA 9, HBD 1, PSA 114.05, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCCN4CCOCC4)nc32)cc1
InChIKey: FRJDZSFZHJQXRU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 633.15, ALogP 4.63, HBA 10, HBD 2, PSA 119.84, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCCO3)CC1
InChIKey: ZYPHLHODRPNBKX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 250.3, ALogP 0.92, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: KFCQYSLOQCIYFQ-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.59, ALogP 1.88, HBA 9, HBD 1, PSA 112.93, QED 0.63
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCOCC2)cc1F
InChIKey: WPCMGHHEOJLHRM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 3.97, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)N(CCCO)CCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F
InChIKey: NUCJIJLJNSGZLZ-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 739.93, ALogP 6.36, HBA 9, HBD 1, PSA 93.89, QED 0.09
Compound (SMILES): COc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c(C)c1
InChIKey: UZKILEXRQHQUEW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 144.07 nM (pChEMBL 6.840000152587891)
Descriptors: MW 457.56, ALogP 4.54, HBA 8, HBD 4, PSA 125.47, QED 0.19
Compound (SMILES): CCn1nc(-c2cncc3ccccc23)cc1-c1cccnn1
InChIKey: RKUHSSOCENTAPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC(NC1CCCCC1)CC3
InChIKey: OSTOFTVIDPITKE-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 268.4, ALogP 3.95, HBA 1, HBD 2, PSA 27.82, QED 0.85
Compound (SMILES): CNc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: GIJJXBWHJXYRLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 278.36, ALogP 3.33, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NAGVBGIELGZTQM-MAXPZWNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 536.95, ALogP 5.19, HBA 8, HBD 4, PSA 129.99, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: HFJSZFWORLLTCG-AXVFINCXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1045.24
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(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](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: KDTMDJNMLUBYLF-WHFCCOPXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1808.17
Compound (SMILES): CN(C(=O)/C=C/c1ccncc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MEAFDYHFOYIDML-AKEUOIELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0257 nM (pChEMBL 10.59000015258789)
Descriptors: MW 503.6, ALogP 2.38, HBA 7, HBD 3, PSA 106.36, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: XDODCAWEKUDZLV-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 465.55, ALogP 3.65, HBA 6, HBD 2, PSA 108.3, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(C(F)(F)F)cc3)sc3cc(O)ccc23)cc1
InChIKey: VLWKJMJGMQBKLS-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 456.44, ALogP 7.18, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2F)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: YQFUXKIFZRBFFT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.42, ALogP 4.16, HBA 3, HBD 3, PSA 86.63, QED 0.7
Compound (SMILES): Cc1ccc(C(c2ccccc2)[S+]([O-])Cc2cccs2)cc1
InChIKey: PWZOWRNJWLJVFK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.49, ALogP 5.09, HBA 2, HBD 0, PSA 23.06, QED 0.6
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C)c1-c1ccc(F)cc1
InChIKey: XQTSSIROHCFDDH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 495.6, ALogP 4.67, HBA 6, HBD 1, PSA 74.6, QED 0.63
Compound (SMILES): CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIKey: XYVIMIHFMVWPSL-HRXTXRLQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 588.55, ALogP 5.84, HBA 4, HBD 4, PSA 90.46, QED 0.36
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: VYQAZNXEWJDIGQ-OAQYLSRUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.55, ALogP 6.27, HBA 6, HBD 3, PSA 105.24, QED 0.34
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(F)c3)ccc21
InChIKey: RWINMOWJLARROW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 524.5, ALogP 4.01, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIKey: IBDNZMNGUCUHMX-LNWKWYTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 631.66, ALogP 6.92, HBA 7, HBD 0, PSA 71.03, QED 0.29
Compound (SMILES): CCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: SHMHGBZUFQHAIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.38, ALogP 2.53, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): Ic1ccccc1-c1nn2c(-c3ccccn3)nnc2s1
InChIKey: CAMFXZZTRDFOAX-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.22, ALogP 3.52, HBA 6, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): CC(C)=CCc1c(O)ccc([C@H]2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c1O
InChIKey: RIWDYFGEQJAMKI-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.49, ALogP 4.89, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): COc1ccc2cccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: JEIWXIPRKPROPH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.58, ALogP 5.08, HBA 6, HBD 0, PSA 41.49, QED 0.44