lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1ccc(C(=O)O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(=O)O)cc1
InChIKey: CZHUIHXXAJKBKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin)
Measurement: IC50 = 99360 nM (pChEMBL 4)
Descriptors: MW 508.71, ALogP 5.38, HBA 6, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): NS(=O)(=O)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: NCNRCEJPYGIIKM-QKNQBKEWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 634.57, ALogP 3.91, HBA 5, HBD 2, PSA 123.4, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc(Cl)cc1
InChIKey: RLHNDTLEKOCIPV-TZIWHRDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 400.91, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccccc23)cc1C1CCCC1
InChIKey: RAWJLYJQCYKFKV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 318.38, ALogP 4.65, HBA 3, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): CCc1ccccc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: BBFBYFJYUHDKCB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.13, ALogP 6.31, HBA 6, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1)c1cccc(Br)n1
InChIKey: IZYVMHSGDZFGFW-CQCPRZHPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 614.5, ALogP 0.92, HBA 12, HBD 5, PSA 197.85, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccsc4)n3)cc1)CC2
InChIKey: OHZVKWLSLDMHTR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 626.74, ALogP 5.28, HBA 11, HBD 1, PSA 112.86, QED 0.21
Compound (SMILES): CN(C)CCCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: KSCYGLQJYYKMIV-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 644.67, ALogP 6.45, HBA 9, HBD 1, PSA 97.94, QED 0.11
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5CCNC6(CC6)C5)cc4)nc32)n1
InChIKey: IHUGVYIBZUCCAS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.56, ALogP 3.87, HBA 8, HBD 3, PSA 91.13, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MXJPOFBPCRQRTD-IRTLDGDBSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1693.99
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)C(c2ccc(Cl)cc2)C1=O
InChIKey: QYQJYIXAKHPKTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (1 to 482 reidue) expressed in sf9 cells using ZMAL(Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 20 mins by fluorimetric method
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.83, ALogP 3.52, HBA 4, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2C[C@@H](C)O[C@@H](C)C2)c1
InChIKey: BHKDTJDECRFNNM-KDURUIRLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human 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 by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.61, ALogP 2.55, HBA 8, HBD 1, PSA 102.88, QED 0.61
Compound (SMILES): CC(C)(C)Oc1ncncc1CNc1cc(N[C@H]2CC[C@@H](O)CC2)c(C#N)cn1
InChIKey: YTCNCUIPQVXVOR-CALCHBBNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.5, ALogP 3.25, HBA 8, HBD 3, PSA 115.98, QED 0.68
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Br)cc13)CCCC2
InChIKey: MDJWPTPEQNDAHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 277.17, ALogP 3.46, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): Oc1ccc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cc1
InChIKey: GVQSROMOXGBVJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 287.32, ALogP 4, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C)n1
InChIKey: VGPGNWPIKCWAKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 449.44, ALogP 3.63, HBA 7, HBD 2, PSA 106.85, QED 0.6
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCC(=O)COc3cccc2c3)cc1OC
InChIKey: CQYMGEZWICPCQG-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 4671 nM (pChEMBL 5.329999923706055)
Descriptors: MW 743.89, ALogP 7.41, HBA 10, HBD 0, PSA 119.06, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NC34CC5CC(CC(C5)C3)C4)c(CCc3ccccc3)nc2c1
InChIKey: VKLALWPAQHCINZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.63, ALogP 6.77, HBA 5, HBD 1, PSA 55.36, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: ARJDDVIWZWJQDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 429.52, ALogP 2.15, HBA 5, HBD 1, PSA 100.78, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: BEALCFXPAFWOAM-NZGSBNGHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1160.33
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3cc(F)ccc3[nH]2)CC1
InChIKey: NSIHZAYEDUOSFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 439.9, ALogP 5.15, HBA 4, HBD 2, PSA 70.83, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: KFKTTWFWSXHPDS-WGFPFELBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 601.93, ALogP 6.07, HBA 3, HBD 3, PSA 72.69, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: KVNGRUIHOVASGF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 466.59, ALogP 5.85, HBA 4, HBD 0, PSA 38.35, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KGLAXECQSDAPBR-HEUXDZRISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1772.1
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(CCc3cccc(F)c3)nc21
InChIKey: AOUSHKXYCFIKLF-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.38, ALogP 3.04, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): FC(F)(F)Oc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: LVDVUOBGQYBTCL-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.39, ALogP 4.74, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: WHJIHZSXTQRCNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 = 74.53 nM (pChEMBL 7.130000114440918)
Descriptors: MW 567.65, ALogP 4.98, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): COc1ccc(OC)c(-c2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)n2C)c1
InChIKey: YMBFKDRMKPVFMS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.53, ALogP 4.23, HBA 6, HBD 0, PSA 70.42, QED 0.62
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VNIRWICCNVEOGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 401.88, ALogP 3.85, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NCC[C@@H]2CNCCO2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: WIXUVHPFMARONI-FUHWJXTLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.52, ALogP 2.13, HBA 8, HBD 2, PSA 103.19, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc2cc(C(=O)O)c(=O)oc2c2cc(C(=O)O)c(=O)oc12
InChIKey: CMQPAVILLUFNAX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)CNc1cccc(S(N)(=O)=O)c1
InChIKey: PHDGOHCUXHUAGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.35, ALogP 1.36, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cnccc43)C[C@@H]21
InChIKey: XPWLJXVUAOISOS-WZAZPGKFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.91, ALogP 4.49, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCC4)C3)ncnc21
InChIKey: JLHUINFRYGKMQX-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.49, ALogP 2.42, HBA 8, HBD 1, PSA 101.72, QED 0.69
Compound (SMILES): N#Cc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1
InChIKey: STQNTZGKYOJTGA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.49, ALogP 3.35, HBA 7, HBD 2, PSA 106.83, QED 0.51
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C(=O)O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: BKMWGHILZLPBQX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 631.2, ALogP 6.33, HBA 7, HBD 2, PSA 104.53, QED 0.24
Compound (SMILES): O=C(O)c1cc2c(ccc3cc(C(=O)O)c(=O)oc32)oc1=O
InChIKey: PLCUPSAHNNURAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.19, ALogP 1.3, HBA 6, HBD 2, PSA 135.02, QED 0.53
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C)s1
InChIKey: GZDFPDSMIHMTRU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.54, ALogP 3.41, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: OWOKTERNACGBKN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.59, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: ZFGUUNXZCRFJPM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 655.83, ALogP 7.08, HBA 8, HBD 2, PSA 111.19, QED 0.13
Compound (SMILES): CCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: LBOPVBNPFMAZKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 3297 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.56, ALogP 4.45, HBA 6, HBD 1, PSA 69.56, QED 0.36
Compound (SMILES): Cc1ccc(C2=C(C#N)C(=O)NC(C)(c3ccc(C)cc3)C2)cc1
InChIKey: LOOLUTAGRGNFEY-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 > 2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 316.4, ALogP 4.02, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: PKPLGKVAJMCSQQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK7 expressed in Sf21 cells using JNK1 as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 291.31, ALogP 2.02, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4Cl)CC3)noc2c1
InChIKey: HBSZYLFXYCHZJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472, ALogP 5.86, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)[C@@H]3O[C@H]3CN3CCCCC3)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: OJAFWZHRWAPFKD-WMVJKMFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 674.22, ALogP 5.36, HBA 9, HBD 0, PSA 99.99, QED 0.24
Compound (SMILES): Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(O)cc3)(C(F)(F)F)C2)cc1
InChIKey: YRRCXVKRBPKGJX-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 > 2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 372.35, ALogP 3.96, HBA 3, HBD 2, PSA 73.12, QED 0.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: QGVNUYNSVZPTSH-LGAPAYSVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1591.89
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIKey: GYRMINWVBRMFEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9594.01 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.49, ALogP 1.74, HBA 8, HBD 5, PSA 154.34, QED 0.14
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)cc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: FVWUMHZBINFJDG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.66, ALogP 5.99, HBA 3, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: JUGGQEDMUHVUJO-GFMRDNFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 428.9, ALogP 4.33, HBA 5, HBD 2, PSA 95.83, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOc3cccc2c3)cc1OC
InChIKey: GWXXZRRJFTVQCB-LSFNHRITSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 13199 nM (pChEMBL 4.880000114440918)
Descriptors: MW 715.88, ALogP 7.84, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc4ccc(-c5ccc(S(C)(=O)=O)cc5)cn34)s2)cn1
InChIKey: VZBFKQDEKONIOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.55, ALogP 4.53, HBA 7, HBD 0, PSA 69.26, QED 0.42
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Cl)c(F)c4)CC3)c2n1
InChIKey: GFQDXSUJWFUHQT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.93, ALogP 4.37, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIKey: OEWUSAJPHBVLOD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.51, ALogP 3.94, HBA 5, HBD 1, PSA 54.56, QED 0.56
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: RWSPEIGAKLYTJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.6, ALogP 5.01, HBA 6, HBD 1, PSA 86.35, QED 0.3
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: LGDCOYCPANTWSM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged/C-terminal His-tagged human recombinant HDAC4 (627 to 1084 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.4, ALogP 3.76, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): Nc1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIKey: ACTYGNXJGLFMRG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.86, ALogP 6.28, HBA 6, HBD 3, PSA 88.75, QED 0.31
Compound (SMILES): CN1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: KTDJRDJKLJSFRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 430.49, ALogP 0.04, HBA 10, HBD 1, PSA 132.36, QED 0.58
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3cn4c(-c5ccc6cnccc6c5)cnc4cn3)cc2)C1
InChIKey: CSOGCPCCVIPBIK-HSZRJFAPSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2cnccc12
InChIKey: QICNIOAJLOMREN-RPKBSTESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 13.57 nM (pChEMBL 7.869999885559082)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): Fc1cc(F)cc(-c2cc(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)c1
InChIKey: OSEOLMZIMIGTIT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.33, ALogP 5.47, HBA 3, HBD 2, PSA 70.25, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CCN
InChIKey: CTIDWMANFACEDL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 525.65, ALogP 3.58, HBA 5, HBD 3, PSA 117.42, QED 0.44
Compound (SMILES): NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: IUBUAUMVMHQORA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.76, ALogP 2.74, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C#N
InChIKey: MZPIGIZRUYSBGI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.53, ALogP 3.59, HBA 8, HBD 0, PSA 107.1, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FIBXGIRQFZKTBU-BVAGGSTKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 540.67, ALogP 5.52, HBA 6, HBD 4, PSA 130.94, QED 0.17
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cn4)n3c2)o1
InChIKey: BFKCQNVNPUJABZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.68, ALogP 4.87, HBA 11, HBD 0, PSA 106.3, QED 0.26
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(C#N)cnc43)C[C@@H]21
InChIKey: ODPZRJZWCJGATK-IAZBLINFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.92, ALogP 4.36, HBA 5, HBD 1, PSA 83.6, QED 0.67
Compound (SMILES): CCCCOc1nc(OCC2(O)COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: ULHUEBYROLLRCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.51, ALogP 1.96, HBA 8, HBD 2, PSA 115.18, QED 0.54
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OC(F)(F)F)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SODLTESUYQUJNW-BNZUBNTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 423.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 646.75, ALogP 7.6, HBA 6, HBD 1, PSA 52.19, QED 0.26
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)c(F)c1F
InChIKey: INLXRJLYIMPNFU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant full length GST-tagged PDE1A (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: DCGIAJAQAHNXRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.62, ALogP 1.93, HBA 11, HBD 1, PSA 141.59, QED 0.35
Compound (SMILES): O=C(NCC(F)F)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: JLOWBCPGKBVSGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.87, ALogP 5.62, HBA 5, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cc4)n3c2)o1
InChIKey: CZIXXCVLEHVEBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 561.69, ALogP 5.47, HBA 10, HBD 0, PSA 93.41, QED 0.24
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: UOAAOASLEFCQCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 418.43, ALogP 2.61, HBA 7, HBD 4, PSA 145.94, QED 0.47
Compound (SMILES): CNC(=O)C1(N(CC(c2ccccc2)c2ccccc2)C(=O)c2cc(C)c(=O)n(C)c2)CCC1
InChIKey: ALTATQZNENLUGI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.57, ALogP 3.64, HBA 4, HBD 1, PSA 71.41, QED 0.59
Compound (SMILES): C=CCN(C)CCCCCCCCOc1ccc2ccc(OC)cc2c1
InChIKey: LLIRANLCBIKPTD-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Inhibition of Mycobacterium tuberculosis MenA
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 355.52, ALogP 5.69, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): Nc1cccc(-c2nnc(S)[nH]2)c1
InChIKey: PSSOZXQCNBGEJE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.25, ALogP 1.34, HBA 4, HBD 3, PSA 67.59, QED 0.47
Compound (SMILES): CCNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1ccc(=O)n(C)c1
InChIKey: SATGQZZWOPYLQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.54, ALogP 3.18, HBA 4, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): CC(C)N1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CC1
InChIKey: CHZQESABMHIGES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.87, ALogP 5.7, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: JTTPEKAPMACWEK-VROXFSQNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 402.27, ALogP 3.73, HBA 5, HBD 1, PSA 67.76, QED 0.25
Compound (SMILES): Nc1ncc(-c2nn(CCCCC(=O)NO)c3ncnc(N)c23)cn1
InChIKey: FWQRRUGYGADOJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.35, ALogP 0.12, HBA 10, HBD 4, PSA 170.75, QED 0.28
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1ccccc1Cl
InChIKey: QCMHYFHXVUODRD-NXNYUAIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 566, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): CCN(c1ccccc1)c1cc(NCCc2nnc(C(C)C)s2)ncn1
InChIKey: LMKXMZWSBUBRSX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 368.51, ALogP 4.26, HBA 7, HBD 1, PSA 66.83, QED 0.64
Compound (SMILES): Fc1cc(-c2cncc(C(F)F)c2)cc2c1ncc1nnc(C3CCOCC3)n12
InChIKey: AULMMGPUTSYLNS-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C#N)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C#N)cc(OCCCN3CCOCC3)c21
InChIKey: SNHBRKRIZPHIRT-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 813.92, ALogP 3.89, HBA 14, HBD 2, PSA 214.45, QED 0.12
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: SSROFKXFIOXOLV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of full length human N-terminal His-tagged/TEV cleavage fused PHD2 expressed in baculovirus infected insect cells using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.41, ALogP 2.27, HBA 7, HBD 2, PSA 120.9, QED 0.71
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4)CC3)c2n1
InChIKey: KLPNELPTKNRMMW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.39, ALogP 4.18, HBA 5, HBD 1, PSA 50.28, QED 0.47
Compound (SMILES): CN(C)c1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: YBQJGKICFSAXIR-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.2, ALogP 3.91, HBA 3, HBD 1, PSA 53.43, QED 0.72
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3c[nH]c4ccccc34)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: QKQFHZUYBPEJEM-SANMLTNESA-N
Target: MecA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q7DHH4
Assay: Binding affinity to Staphylococcus aureus PBP2a assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 584.67, ALogP 4.12, HBA 7, HBD 4, PSA 130.78, QED 0.22
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: VVURKQBQHYHEMC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 5535 nM (pChEMBL 5.260000228881836)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: CMQURCSWGOOJEF-DNHJLFCISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.69, ALogP 2.94, HBA 6, HBD 2, PSA 117.34, QED 0.54
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1cccc(Br)c1O)CCC3
InChIKey: USWKFGHOSRPPQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 400.28, ALogP 3.73, HBA 5, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(=O)O)cc1
InChIKey: OBCYWNASNKEVGW-KRWDZBQOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.35, ALogP 2.74, HBA 3, HBD 3, PSA 91.42, QED 0.63
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AXDYXUUTKFMEMM-YDQXKSBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 554.67, ALogP 3.31, HBA 7, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)s5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: XKQWUBPQPZBRPQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 533.57, ALogP 2.53, HBA 12, HBD 4, PSA 191.31, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: QPNBKZKOFCMXFL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 640.67, ALogP 6.09, HBA 8, HBD 2, PSA 137.4, QED 0.19