lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1
InChIKey: VNICVJWYPJCOQB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 348.41, ALogP 3.06, HBA 7, HBD 1, PSA 71.49, QED 0.58
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: LGKVEEDZMZBMEV-JVRMVBBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.72, ALogP 6.67, HBA 4, HBD 1, PSA 80.67, QED 0.44
Compound (SMILES): Cn1cnc2[nH]c(C(=O)Nc3ccccc3)cc21
InChIKey: KHOHCORZUZEUFA-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.27, ALogP 2.15, HBA 3, HBD 2, PSA 62.71, QED 0.72
Compound (SMILES): C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(N2CCC(O)CC2)n1)C1CC1
InChIKey: YHOZAQINMVCOBA-QFIPXVFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.49, ALogP 2.79, HBA 8, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): CN(CCCNC(=O)CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: NOHAJWPQXSIOKW-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 614.15, ALogP 4.78, HBA 7, HBD 4, PSA 123.21, QED 0.17
Compound (SMILES): c1ccc(CCN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZEIBSGCMGHPJJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.66, ALogP 4.49, HBA 6, HBD 0, PSA 50.08, QED 0.3
Compound (SMILES): CCOc1cccc2c1B(O)O[C@@H]2CN
InChIKey: WRMYHOIYCNROHI-SECBINFHSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 207.04
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)C2)n1
InChIKey: QYLYUTQSYHCBOD-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 492.38, ALogP 4.04, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCCN3CCCC3)c(Cl)cc21
InChIKey: SZUMFEJMUCYWFN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.79, ALogP 2.2, HBA 6, HBD 1, PSA 84.91, QED 0.82
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: UCRLCQIOIRXBBR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 270.23, ALogP 1.1, HBA 5, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1cccc(Oc2ccccc2)c1
InChIKey: FNZNTHLALGYTFY-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.4, ALogP 4.22, HBA 5, HBD 3, PSA 79.82, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FAKBMFDMEOVEBF-QRKBBRQHSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1275.53
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccc(Cl)cc2)no1
InChIKey: ZQRRVNZLRRZHSQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.71, ALogP 3.7, HBA 3, HBD 1, PSA 55.13, QED 0.92
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)c2ccccc2C(F)(F)F)CC[C@]314
InChIKey: HOPWDLRMFCRVSM-BOWFPTEESA-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 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 644.67, ALogP 4.39, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccns2)C3)ccc2c1COC2=O
InChIKey: BTXAEQIAULLECJ-SFHVURJKSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 399.52, ALogP 2.76, HBA 7, HBD 1, PSA 65.9, QED 0.8
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: OMLDLYZJTZFVBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.56, ALogP 3.15, HBA 8, HBD 1, PSA 114.65, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: XWRUUTNWJFLIIN-GBBSSUJGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1838.24
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(CC)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: WOBATRJOELSRSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 619.72, ALogP 5.52, HBA 7, HBD 3, PSA 121.77, QED 0.21
Compound (SMILES): COc1ccc(CN2CCC(COC(=O)/C=C/c3ccc(OC)c(O)c3)CC2)cc1
InChIKey: ZPXJIFCHONEDHQ-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.5, ALogP 3.88, HBA 6, HBD 1, PSA 68.23, QED 0.53
Compound (SMILES): CC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc3c(cc2C1=O)OCO3
InChIKey: HGNCFUVNDTUKIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.49, ALogP 4.59, HBA 5, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)[nH]c2ccccc21
InChIKey: SIWGYABTEWPOTA-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 309.37, ALogP 2.91, HBA 3, HBD 2, PSA 66.89, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)CC1
InChIKey: HQDIIIDLDYDDHJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.59, ALogP 3.76, HBA 6, HBD 2, PSA 97.13, QED 0.45
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)c3ccccc3Nc3ccc([N+](=O)[O-])c4nonc34)C2=O)cc1
InChIKey: SCQQXIMEDDOVSB-BWAHOGKJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 600.66, ALogP 6.07, HBA 10, HBD 2, PSA 160.57, QED 0.08
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c1C
InChIKey: KOVXAWATCCSGOJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.46, ALogP 4.87, HBA 5, HBD 1, PSA 85.61, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(Nc3ncnc4cc(OC)c(OC)cc34)n[nH]2)cc1
InChIKey: ZHRZUJDEOZWDOA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse GST-fused CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 3.79, HBA 7, HBD 2, PSA 94.18, QED 0.53
Compound (SMILES): Cc1cn2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nc2c(C)n1
InChIKey: TVJPLGCKQZRBMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 2.35, HBA 6, HBD 1, PSA 65.77, QED 0.77
Compound (SMILES): Oc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: KITYXUGKWPDMSJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.46, ALogP 5.07, HBA 6, HBD 2, PSA 83.82, QED 0.42
Compound (SMILES): CCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: AVZCFCKDKZNMPU-FSSWDIPSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.54, ALogP 4.39, HBA 3, HBD 2, PSA 55.48, QED 0.55
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)cc2)c1
InChIKey: KEHOCJQBAQEQIW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 6768 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.41, ALogP 5.85, HBA 3, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1
InChIKey: GPPNNHAMNOFOTG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 577.06, ALogP 6.14, HBA 7, HBD 3, PSA 117.95, QED 0.14
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(Nc3c4c(nc5cc(Cl)ccc35)CCCC4)cc2)c1
InChIKey: XZNDKAUHJQWCTR-AATRIKPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from human red blood cells using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.95, ALogP 7.09, HBA 4, HBD 3, PSA 65.38, QED 0.29
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJOSOKXINHGJAI-BWKMBEOJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1814.26
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: MDIQQNWAXLRRDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): O=C(NCCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: XLDRYKLVYHCCSJ-ICSRJNTNSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 466.51, ALogP 3.02, HBA 6, HBD 3, PSA 97.5, QED 0.47
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN1CCNCC1
InChIKey: CCDJKQZANHLIDK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 446.62, ALogP 2.25, HBA 7, HBD 3, PSA 75.61, QED 0.36
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: MVAMMSLMLAOOLV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.61, ALogP 5.5, HBA 7, HBD 4, PSA 110.86, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCN(C)CC3)c(O)c1)O2
InChIKey: BQJUWCUFUNRLRW-JJFYIABZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 410.47, ALogP 2.77, HBA 7, HBD 1, PSA 71.47, QED 0.76
Compound (SMILES): O=c1c(/C=N/c2ccccc2O)coc2ccccc12
InChIKey: YWMJDEBHNRALLR-RQZCQDPDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 265.27, ALogP 3.25, HBA 4, HBD 1, PSA 62.8, QED 0.72
Compound (SMILES): Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: KDWZGXWBBPBEFR-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in tamoxifen-sensitive human MCF7:WS8 cells after 24 hrs by CellTag 700 staining based In-cell western assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 478.95, ALogP 7, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)CC(NCc1ccco1)CC3
InChIKey: PZQVNTNIAATNHJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 441.56, ALogP 4.9, HBA 6, HBD 1, PSA 60.06, QED 0.42
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2ccncc2)c1O
InChIKey: GIFOPBUVHUUYQO-LICLKQGHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Competitive inhibition of bovine xanthine oxidase using varying levels of xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 51340 nM (pChEMBL 4.289999961853027)
Descriptors: MW 285.3, ALogP 1.95, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-]
InChIKey: ALUOXAUDPIQHIN-SEYFSXTGSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.43, ALogP -0.08, HBA 10, HBD 5, PSA 232.86, QED 0.18
Compound (SMILES): N=C1NCCN1Cc1ccncc1
InChIKey: GDYYNCOCTRHJIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 50107 nM (pChEMBL 4.300000190734863)
Descriptors: MW 176.22, ALogP 0.42, HBA 2, HBD 2, PSA 52.01, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIKey: XGGKXZLMFNTAIQ-DOBVYHFCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2545.06
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: QVEPKOTWIJQVBS-IDCDJFNKSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1937.49
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1cccc(Br)c1
InChIKey: QUCYFNBWYXSWAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 655.41, ALogP 6.71, HBA 3, HBD 1, PSA 100.48, QED 0.19
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2c1
InChIKey: VYTJGUNWINJKES-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 467.82 nM (pChEMBL 6.329999923706055)
Descriptors: MW 566.59, ALogP 3.66, HBA 10, HBD 2, PSA 142.39, QED 0.13
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDEWCUWZEAIHQA-IVHZTSPISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 574.81, ALogP 7.31, HBA 3, HBD 3, PSA 99.26, QED 0.29
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C(C)C)C2)cc1
InChIKey: GBLMQABUUUUQCA-HSZRJFAPSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.52, ALogP 4.43, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(N)=O)c3sc(-c4ccccc4)cc23)C1
InChIKey: BIGXCSHANCZTFX-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.49, ALogP 3.57, HBA 5, HBD 2, PSA 71.25, QED 0.74
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCN)C[C@H]12
InChIKey: WEUXHMZSSMXXPN-RUZZFIIFSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 487.97, ALogP 0.34, HBA 10, HBD 5, PSA 151.21, QED 0.32
Compound (SMILES): COc1nn(C)c2nc(NCCN(C)C)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: OLBAITLRFCBYBQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 474.37, ALogP 2.45, HBA 9, HBD 2, PSA 114.27, QED 0.51
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1
InChIKey: HWWPTUIPLTUDQJ-DENIHFKCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 511.62, ALogP 3.13, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: GDAUHUHJDBPFIE-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 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 526.51, ALogP -0.81, HBA 10, HBD 2, PSA 198.46, QED 0.3
Compound (SMILES): NCc1cc(O[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1
InChIKey: NPNATZWDBSJWKE-OAHLLOKOSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.4, ALogP 3.63, HBA 4, HBD 2, PSA 80.48, QED 0.83
Compound (SMILES): COc1cc([C@@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-MADCSZMMSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCCN1CCc2ccccc2C1
InChIKey: JNNYJEKQVHDGIN-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 566.79, ALogP 7.19, HBA 4, HBD 0, PSA 42.01, QED 0.16
Compound (SMILES): OB(O)c1ccccc1OCc1cccc(Cl)c1
InChIKey: CYKRFBRLRUNSDG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.5
Compound (SMILES): CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: BCEFFYBNYWLGAY-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 4.22, HBA 3, HBD 1, PSA 62.17, QED 0.55
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: TTWAYHJJEHLVNR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 454.25, ALogP 3.6, HBA 5, HBD 0, PSA 63.39, QED 0.59
Compound (SMILES): Cc1ccnc(C)c1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: UBIXTVHUCALUIC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.38, ALogP 5.06, HBA 5, HBD 1, PSA 50.28, QED 0.6
Compound (SMILES): CCC(C)C(NC(=O)/C(=C/c1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O
InChIKey: NORRJXRLZWULAL-XQNSMLJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.63, ALogP 4.69, HBA 4, HBD 3, PSA 89.87, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@H]2OC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: BKQBFRVSDQFWGQ-HRVQGIQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.308 nM (pChEMBL 9.510000228881836)
Descriptors: MW 492.64, ALogP 3.29, HBA 5, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(O)nc3ccccc23)cc1OC
InChIKey: UALZJJMFEZWFKN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 311.34, ALogP 2.96, HBA 6, HBD 2, PSA 76.5, QED 0.75
Compound (SMILES): NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: MUOFVOPPHGCPBQ-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 405.5, ALogP 5.07, HBA 5, HBD 3, PSA 79.62, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C#N)cc2C)n2ncnc2c1
InChIKey: SOADHZFGKVPPAW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 291.31, ALogP 2.53, HBA 5, HBD 1, PSA 83.08, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc3c(o2)CCN(C(=O)c2ccccc2)C3)nc1
InChIKey: VKKAUXZGTHZQHP-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 319.36, ALogP 3.24, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCC(CO)CC1
InChIKey: OZMVYBUWNRHUPA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.49, ALogP 4.12, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): CN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(N(C)C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: DJURTQLBGDVBOL-VZQFQVGISA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 = 1972 nM (pChEMBL 5.710000038146973)
Descriptors: MW 787.97, ALogP 11.22, HBA 6, HBD 3, PSA 104.38, QED 0.14
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(C)=O
InChIKey: OYNIISWIMDFFAF-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PDL1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.56, ALogP 4.48, HBA 5, HBD 2, PSA 68.82, QED 0.42
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: JACZJJDLPCWJRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 579.58, ALogP 4.23, HBA 8, HBD 5, PSA 136.99, QED 0.21
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: QPIBSUKMBDQPIK-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 502.33, ALogP 1.2, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: NZEPQKGPMJEKOH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.45, ALogP 3.56, HBA 7, HBD 0, PSA 82.67, QED 0.47
Compound (SMILES): CCCOc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1
InChIKey: NOUUQFVALFPRTI-XDHOZWIPSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.3, HBA 7, HBD 1, PSA 65.19, QED 0.55
Compound (SMILES): COc1ccc(C[C@H]2C[C@@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1OC
InChIKey: KYSHAVOTBZKYGN-BWAGFHJFSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human DNA topoisomerase-2alpha assessed as decrease in relaxation of supercoiled pBR322 DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 490.67
Compound (SMILES): C/C=N/Nc1nc(=O)[nH]c2[nH]ncc12
InChIKey: WZYYPXPBHAVGBX-KRXBUXKQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 192.18, ALogP 0.06, HBA 5, HBD 3, PSA 98.82, QED 0.46
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(C(=O)NCc1ccccc1)CC(=O)N2
InChIKey: ODQMYUILVBJPNX-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 2931 nM (pChEMBL 5.53000020980835)
Descriptors: MW 402.42, ALogP 1.59, HBA 7, HBD 3, PSA 130.48, QED 0.48
Compound (SMILES): Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O
InChIKey: VGNGGUFPGSNEBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 242.27, ALogP 3.77, HBA 3, HBD 0, PSA 43.35, QED 0.56
Compound (SMILES): COC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIKey: MIAVVQUVHAWJNC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.33, ALogP 3.02, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIKey: UOSLBPLDOIRCLP-XYPHTWIQSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.34, ALogP 3.02, HBA 6, HBD 1, PSA 97.19, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: GFLQPLACZHTKTI-LZCJLJQNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4812.1 nM (pChEMBL 5.320000171661377)
Descriptors: MW 371.25, ALogP 3.29, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: ALJORCZKMBZYCR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 570.7, ALogP 5.55, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(N)=O)cc2)cc1
InChIKey: VLODCMPNYGHCSW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.4, ALogP 3.01, HBA 2, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): Cc1cc(NC2CCN(C(=O)CCNCP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: JCJRGCUSAKXWQO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 649.78, ALogP 1.8, HBA 12, HBD 7, PSA 194.48, QED 0.09
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)ncc1F
InChIKey: LDHMPOHMNQEDFG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.66, ALogP 5.07, HBA 9, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): CCc1c(-c2ccc(O)cc2Cl)c(=O)oc2cc(O)ccc12
InChIKey: VAKXSPIZTBUUHB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in HEK293T cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 316.74, ALogP 4.09, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: OFHSVORZHRSITE-ZRALRULHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1429.69
Compound (SMILES): CC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: LAGOIAGOMPRLAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.43, ALogP 1.58, HBA 9, HBD 1, PSA 105.6, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: DYBAKVKCQXSOQP-VWLOTQADSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 524.56, ALogP 3.5, HBA 7, HBD 2, PSA 121.93, QED 0.33
Compound (SMILES): CN1[C@@H](c2nc(C(N)=O)cs2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: NTAXNQMOZQYSPY-ZVUIFXONSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.49, ALogP 6.05, HBA 5, HBD 2, PSA 88.32, QED 0.41
Compound (SMILES): COc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(C(F)(F)F)ccc32)c1
InChIKey: FZRGQHOQBMCEHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.43, ALogP 4.31, HBA 5, HBD 1, PSA 85.6, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2nc(C(=O)O)cs2)c(=O)[nH]c1=S
InChIKey: VPNLIXJVKIXRTN-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.61, ALogP 5.39, HBA 6, HBD 2, PSA 87.98, QED 0.33
Compound (SMILES): CCOC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIKey: IZCUYHJZBCCGQR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.47, ALogP 1.12, HBA 10, HBD 1, PSA 124, QED 0.66