lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@H](C)Oc1cccc2nc(N)nc(N)c12
InChIKey: PGPIOXDJGNVPMB-ZETCQYMHSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 13.59 nM (pChEMBL 7.869999885559082)
Descriptors: MW 248.29, ALogP 1.21, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCCC32)cc1)NO
InChIKey: XIEDZYSMTIAQIH-OUKQBFOZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.49, ALogP 3.82, HBA 4, HBD 2, PSA 74.57, QED 0.39
Compound (SMILES): N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccc(F)cc2)on1
InChIKey: GROVNCAIWQTYHA-XQNSMLJCSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 368.76, ALogP 4.31, HBA 6, HBD 1, PSA 91.28, QED 0.41
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2nccn2-c2ccc(Cl)cc2)c1C
InChIKey: MAQZKMFANAGDAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.86, ALogP 4.74, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cn(C)c(=O)cn2)C3=O)ccc2c1COC2=O
InChIKey: YHYNPVJPWCJBEM-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): COc1cc(C(C)(C)CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: JTUQGTNWWPMBKS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 546.14, ALogP 5.96, HBA 8, HBD 2, PSA 96.45, QED 0.32
Compound (SMILES): C[C@@]1(c2cc(CNCCC(F)(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: DCYWNJDSKJXMKI-AWEZNQCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.39, ALogP 3.67, HBA 4, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: QFHGQZBDRXMGEA-IFAQOIFHSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1323.56
Compound (SMILES): NC(=O)c1cnn2cccc2c1NCc1cccc(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: QATGCJSYNNGRKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 505.4, ALogP 3.76, HBA 6, HBD 3, PSA 110.75, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cccc(OC(C)C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: RECRQTJWRQFZCQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.41, ALogP 6.03, HBA 8, HBD 2, PSA 103.83, QED 0.29
Compound (SMILES): c1cc2c(N3CCOCC3)nc(N3CCOCC3)nc2[nH]1
InChIKey: OYMZHKCEBHNHEO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 6184 nM (pChEMBL 5.210000038146973)
Descriptors: MW 289.34, ALogP 0.63, HBA 6, HBD 1, PSA 66.51, QED 0.87
Compound (SMILES): N=C(NCCCOc1ccc(F)cc1)Nc1ccc(Cl)cc1
InChIKey: YIXQZLPGNXXTFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 321.78, ALogP 3.88, HBA 2, HBD 3, PSA 57.14, QED 0.43
Compound (SMILES): Cc1cc(OS(N)(=O)=O)ccc1-c1ccc(C(=O)c2c(F)ccc(O)c2F)s1
InChIKey: DEDRMRKBJXJIMJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate and NADH after 10 mins by HPLC based radio-detection method
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.43, ALogP 3.52, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(CN2[C@@H]3CC[C@@H]2CC(c2cccc(O)c2)C3)cc1
InChIKey: KRAVJMABYSXIPY-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 349.52, ALogP 5.6, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MRZKXWVAWNAMLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 609.77, ALogP 7.55, HBA 5, HBD 1, PSA 51.18, QED 0.17
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N2CCC(CO)CC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: BUYPRJJBLROMGB-NFFRWDCESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 991.27, ALogP 4.48, HBA 15, HBD 4, PSA 228.13, QED 0.11
Compound (SMILES): CN[C@@H](C)C(=O)c1ccccc1
InChIKey: LPLLVINFLBSFRP-QMMMGPOBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins by liquid scintillation counting method
Measurement: EC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 163.22, ALogP 1.48, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(CC(=O)O)CC21CCN(C2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: OXCMUGUMJAHSBU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 603.69, ALogP 6.92, HBA 5, HBD 2, PSA 85.35, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)c1
InChIKey: SPJMSVLXQNOYOY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 538.07, ALogP 5.92, HBA 7, HBD 3, PSA 87.75, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIKey: QPIYCLKLCGXOFV-WIOPSUGQSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 669.13, ALogP 4.35, HBA 9, HBD 3, PSA 150.98, QED 0.32
Compound (SMILES): CC(C)Cc1cc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)no1
InChIKey: BNFZELRXWKQQTE-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.38, ALogP 2.03, HBA 5, HBD 1, PSA 84.67, QED 0.92
Compound (SMILES): CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1ccco1
InChIKey: HOWPJCJSQCUPAW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 326.35, ALogP 2.96, HBA 5, HBD 1, PSA 75.69, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCC2
InChIKey: PGHRGNIJJYCCKM-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.38, ALogP 4.3, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C(C)C)c3)ncn2)c1
InChIKey: YZKRTLLFUBQEHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.5, ALogP 4, HBA 6, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cn[nH]c1C(F)(F)F
InChIKey: XOMNCMOWFUVORP-ZETCQYMHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 2889 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.31, ALogP 1.53, HBA 7, HBD 1, PSA 105.48, QED 0.66
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3cccc(F)c3)c3c(N)ncnc32)C1
InChIKey: BCVDNVLVZIDDSO-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 2.79, HBA 6, HBD 1, PSA 89.93, QED 0.77
Compound (SMILES): Cn1ccc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21
InChIKey: DFEFONIDNLOGET-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 481.55, ALogP 6.05, HBA 5, HBD 1, PSA 63.99, QED 0.33
Compound (SMILES): NCc1ccc(C(=O)Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)cc1
InChIKey: VMVCZHWEWHVJHV-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 470.57, ALogP 5.07, HBA 6, HBD 2, PSA 93.62, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cn3)nc2n1C1CCCC1
InChIKey: CMQQNMGBNSSBLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 536.64, ALogP 4.17, HBA 9, HBD 4, PSA 154.37, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C)c(=O)n(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: OPXRLHFOBWUVDX-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of HBV capsid assembly infected in human HepG2(2.2.15) cells assessed as inhibition of intracellular viral DNA level after 8 days by agarose gel electrophoresis method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.84, ALogP 3.88, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: RASYOKNLFDNVTL-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.44, ALogP 3.2, HBA 4, HBD 2, PSA 57.5, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YETQXXLGHRSWMM-RIIRVJHISA-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 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 978.16, ALogP -2.94, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(Br)c3)c(C)c2)ncn1
InChIKey: JHOLQATVMUKBGN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.29, ALogP 5.03, HBA 5, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](C)[C@@H]43)nccc2cc1C(N)=O
InChIKey: ZMKZEHYXGVIWQY-AZEZGGBOSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 341.37, ALogP 1.1, HBA 5, HBD 2, PSA 103.54, QED 0.85
Compound (SMILES): CC1(C)NC(=O)N(CCc2nnn[nH]2)C1=O
InChIKey: YXKNDVSEXPDERT-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PAD4 expressed in baculovirus infected Sf9 cells using benzoyl arginine ethylester as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by colorimetric assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 224.22, ALogP -0.93, HBA 5, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)cc1
InChIKey: RTQAQHMHISYJFY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 3191.54 nM (pChEMBL 5.5)
Descriptors: MW 330.41, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(Nc1cncc(Cn2c(=O)[nH]c(=O)c3ccccc32)c1)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: OZFNCSOXXCHQLW-ZOWNYOTGSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.39, ALogP 0.68, HBA 6, HBD 3, PSA 108.88, QED 0.63
Compound (SMILES): O=C(c1cnc(-c2cccc3ccccc23)s1)N1CCOCC1
InChIKey: GBBMAZZNTPFSHZ-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 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.41, ALogP 3.44, HBA 4, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): COc1c(Br)cc2cc(-c3nnn[nH]3)c(=O)oc2c1[N+](=O)[O-]
InChIKey: CWRNJGARTVXWND-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 368.1, ALogP 1.65, HBA 8, HBD 1, PSA 137.04, QED 0.42
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: RQRXBOXDVYOBIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 527.55, ALogP 6.43, HBA 5, HBD 3, PSA 82.7, QED 0.1
Compound (SMILES): COc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: QTCFUIHSDZEVMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 306.33, ALogP 3.21, HBA 5, HBD 1, PSA 76.83, QED 0.63
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@H](c2ccccc2)C1
InChIKey: ZJYJXUJUQQPMJB-UONOGXRCSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.84, ALogP 2.33, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): CCCCOCC1CN(C(=S)SSC(=S)N2CCCOC(COCCCC)C2)CCCO1
InChIKey: SBGBQCAAGGIFQX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 524.84, ALogP 4.75, HBA 8, HBD 0, PSA 43.4, QED 0.23
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey: KVHHUZUNLIGTBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 10895 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491.71, ALogP 5.36, HBA 7, HBD 0, PSA 46.42, QED 0.31
Compound (SMILES): CN1C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: ZRWZOQJSBCWWKE-OWIQAHIBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 764.89, ALogP 0.85, HBA 8, HBD 8, PSA 238.73, QED 0.06
Compound (SMILES): CC(C)(C)[C@@H]1OCCC[C@@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: MAOFMAFTHDKOCO-SJKOYZFVSA-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 462.01, ALogP 4.99, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nc12
InChIKey: NICZAVMJFTWKMC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.97, ALogP 4.59, HBA 7, HBD 1, PSA 72.92, QED 0.58
Compound (SMILES): O=C(O)C(Cc1cccc2ccccc12)NC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: KBAISKLNCDMRRT-YMBRHYMPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.51, ALogP 3.74, HBA 3, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(C#N)cc2)CC[C@]314
InChIKey: AUVHLNKRVBOANR-YARYIUMHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 601.68, ALogP 3.24, HBA 8, HBD 1, PSA 133.31, QED 0.43
Compound (SMILES): Fc1cccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIKey: HNYXILOYZDAKIG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human KOPN8 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
Measurement: IC50 = 28080 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.37, ALogP 2.78, HBA 8, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: KPMRDQYWRDQDBQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 574.69, ALogP 3.12, HBA 10, HBD 1, PSA 104.24, QED 0.36
Compound (SMILES): CCN1Cc2nc3ccccc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O
InChIKey: CPPUEDNXMVGJTE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.86, ALogP 4.48, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21
InChIKey: PEZDRRPKRJBNNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 382.38, ALogP 5.17, HBA 5, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCn2ccnc2)(c2ccc(F)cc2)OC1=O
InChIKey: NMWHUZRIBWZTKT-AFJIDDCJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.54, ALogP 6.86, HBA 4, HBD 0, PSA 47.36, QED 0.28
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC[C@H]1CO
InChIKey: PNVSESWIENVDOX-AOKPMGOMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.47, ALogP 3.5, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cl.Oc1ccc(CCN(CCc2cccc(O)c2)CC2CCCCC2)cc1
InChIKey: YLZVVCFAABRLNX-UHFFFAOYSA-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 membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 353.51, ALogP 4.77, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CNCCN(C)Cc1ccccc1Sc1ccccc1Cl
InChIKey: LJRVSAOLYGPTNR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 320.89, ALogP 4.14, HBA 3, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc(-c4cnn(C(F)F)c4)ccc3C(=O)N2)CC1
InChIKey: GSRBSVDVMSBBOV-BIWRPXHWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 567.98, ALogP 4.44, HBA 7, HBD 2, PSA 118.27, QED 0.45
Compound (SMILES): O=C(NCCCCc1ccccc1)n1nnc2ncccc21
InChIKey: OBGZSFAJXABWPH-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 295.35, ALogP 2.41, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: JGOTYFCURQUEFN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.63, ALogP 6.5, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2nn[nH]n2)c1
InChIKey: RBZQJYTXOCTDFE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 578.6, ALogP 4.45, HBA 7, HBD 3, PSA 119.14, QED 0.3
Compound (SMILES): CCCCCCNC(=O)Nc1nc2ccccc2o1
InChIKey: WIDAXVYWSLYWDT-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.32, ALogP 3.53, HBA 3, HBD 2, PSA 67.16, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: LVASHUOTLDBQMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 446.51, ALogP 5.32, HBA 6, HBD 2, PSA 92.69, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1F
InChIKey: KIVMXPHOUDJOEM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.46, ALogP 3.93, HBA 5, HBD 1, PSA 78.25, QED 0.66
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(N2CCC2)cc1
InChIKey: YIGNKHWIKRJNDY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.44, ALogP 2.91, HBA 4, HBD 2, PSA 77.57, QED 0.87
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C12C
InChIKey: RBNGNTPKXSQMIK-XIEYBQDHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 589.73, ALogP 6.09, HBA 8, HBD 4, PSA 133.16, QED 0.14
Compound (SMILES): CCCCS(=O)(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: FSIICZKYFLPCIT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.79, ALogP 3.26, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: BGZRRZZFIZMAOA-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 494.57, ALogP 1.84, HBA 7, HBD 3, PSA 120.86, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(Cl)c(OCc2ccc(Cl)cc2Cl)c1
InChIKey: SWXIPKXXOVCLDA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 346.6, ALogP 4.34, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HOWDUIVVWDUEED-WAUHAFJUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 614.79, ALogP -2.28, HBA 9, HBD 9, PSA 260.86, QED 0.06
Compound (SMILES): CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1
InChIKey: HSINSDXPTLWBKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.66, ALogP 5.02, HBA 5, HBD 0, PSA 59.5, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HVICDAHQGJLSFQ-PBIKNJLJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 683.81, ALogP 0.67, HBA 6, HBD 7, PSA 205.61, QED 0.1
Compound (SMILES): Cc1ccc(N2CCN(CCNC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: CGHQYGFXZZCOJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.54, ALogP 1.59, HBA 5, HBD 3, PSA 107.77, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccncn2)c(=O)n(C)c1
InChIKey: ZPIURQYOZQFOCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 471.59, ALogP 5.09, HBA 7, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): CNCc1ccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)cc1
InChIKey: DWEUCJPXVJGNQN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.45, ALogP 3.54, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): Cc1ccc(Br)c(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: FSTAUQNZQYZTBV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.25, ALogP 4.66, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): C[C@@H]1CN(CC2CCCCC2)CCCN1Cc1ccccc1
InChIKey: SLWYXIANPITBJA-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 300.49, ALogP 4.16, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C#CCN(CCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: MUNZMFHAPSTYQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 376.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1Cl
InChIKey: FVCGOZFZHLKISM-SQJMNOBHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 640.49, ALogP 6.15, HBA 8, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C4=O)cc1
InChIKey: UZGDAMQMGBFGTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 548.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 576.57, ALogP 1.74, HBA 8, HBD 2, PSA 195.08, QED 0.34
Compound (SMILES): Cc1cnccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: KIQUQFVYSGGMCG-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): COc1ccc2c(c1)nc(/C=C/c1ccc(O)c(OC)c1)c(=O)n2CC(=O)O
InChIKey: XTPVTMHYVWVQGJ-ZZXKWVIFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 382.37, ALogP 2.37, HBA 7, HBD 2, PSA 110.88, QED 0.67
Compound (SMILES): OC(Cc1cccnc1-c1cccc(C(F)(F)F)c1)(c1cccnc1F)c1cccnc1F
InChIKey: ITQAKSHSWVNJKB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 457.4, ALogP 5.31, HBA 4, HBD 1, PSA 58.9, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: VDUKDQTYMWUSAC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 200.02
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(OC)cc4)c3c(=O)n12
InChIKey: WSBTVVMUGWIFBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 631.07, ALogP 4.25, HBA 11, HBD 1, PSA 160.77, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: FTGMNZSEIMJTJA-IRFCIJBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.45, ALogP 3.03, HBA 4, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nn2c(-c3cnccn3)nnc2s1
InChIKey: VSTNOQLCOGMAJN-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 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.34, ALogP 2.62, HBA 7, HBD 0, PSA 68.86, QED 0.57
Compound (SMILES): CNCCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1
InChIKey: FAQIVFQYEQOTMO-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.38, ALogP 2.48, HBA 3, HBD 2, PSA 27.3, QED 0.84
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1
InChIKey: RWFZXCCXWCQLBQ-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 431.28, ALogP 5.37, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2F)nc2ccsc12
InChIKey: JAAQLKKKVDWIAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.68, ALogP 4.64, HBA 9, HBD 2, PSA 134.23, QED 0.33
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(C1COC1)C3
InChIKey: YNHRARXBLWKRFA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.92, ALogP 2.56, HBA 8, HBD 0, PSA 64.66, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(C(=O)N2CCc3oc(-c4ccc(F)cn4)nc3C2)c1
InChIKey: HNFIYCVEOIXWEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.33, ALogP 3.08, HBA 5, HBD 0, PSA 83.02, QED 0.7
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: FJAIARRQBXWUMX-VIFPVBQESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 299.34, ALogP 0.95, HBA 8, HBD 3, PSA 114.25, QED 0.64
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)C1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: DZYYWNZGJJMGEO-ISIHNOMYSA-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 560.45, ALogP 4.76, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
InChIKey: UWNXGZKSIKQKAH-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 594.66, ALogP 5.31, HBA 8, HBD 3, PSA 130.27, QED 0.2
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc3c(cc2C1=O)OCO3.[Br-]
InChIKey: IHTWPGLOZITELZ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 414.48, ALogP 3.86, HBA 4, HBD 0, PSA 56.48, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(F)c(C)c2)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: DDDJXDIRHGUPLP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential yielding 20 to 50% inactivation measured after 3 to 5 mins by patchXpress electrophysiology assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.55, ALogP 5.21, HBA 7, HBD 1, PSA 103.43, QED 0.33
Compound (SMILES): COc1cccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)c1
InChIKey: JCVJJEIKZDAPFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Binding affinity to human wild type GCK (M1 to G318 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 360.38, ALogP 2.64, HBA 7, HBD 2, PSA 107.43, QED 0.57
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCC(O)CC1
InChIKey: ZUFJMWZCIABSLM-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 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 357.26, ALogP 3.71, HBA 4, HBD 1, PSA 53.43, QED 0.89