lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(=O)Nc2cccc3c2N1[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]31
InChIKey: WALMTRXCDOAKGA-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.51, ALogP 4, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CCOc1cc(C(F)(F)F)c(OC)cc1C1CCCNC1
InChIKey: YIBAQJPPUAWGFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 303.32, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: DUVLVHIIENURIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 695.78, ALogP 6.7, HBA 9, HBD 2, PSA 126.24, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cn(CCNS(=O)(=O)c3ccc(F)cc3C)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: LZUARXIUSHWAEA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 587.64, ALogP 3.86, HBA 10, HBD 3, PSA 156.68, QED 0.22
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: MPYNTRISUCALTC-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 4645 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493.57, ALogP 4.75, HBA 8, HBD 0, PSA 90.96, QED 0.33
Compound (SMILES): COC(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: SCWZNYWYMNCDPP-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 486.53, ALogP 2.4, HBA 9, HBD 2, PSA 115.94, QED 0.34
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cnc4ccccn34)nn2)nc(N)n1
InChIKey: PNFHBURGDSMXFT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.44, ALogP 2.86, HBA 9, HBD 1, PSA 123.6, QED 0.49
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc1C2=O
InChIKey: JSFZIVORUXWEEI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant His-tagged STAT3 (127 to 722 residues) (unknown origin) expressed in Escherichia coli BL-21 Star (De3) pLysS by bio-layer interferometry assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.52, ALogP 3.84, HBA 8, HBD 1, PSA 95.75, QED 0.44
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: KPPRBOLFVPVWMS-OERUSLLMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 520.63, ALogP 1.41, HBA 6, HBD 4, PSA 139.62, QED 0.23
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: OISBNGXKBOCXER-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 188.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 381.44, ALogP 3.75, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: VOYBVJQNWLKCPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): COC(=O)[C@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1
InChIKey: YHAZITYYCGMBQX-LZOPWLNASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 891.92, ALogP 3.48, HBA 15, HBD 7, PSA 272.46, QED 0.05
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: ZNZOIDDBBBRTFK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human U2OS cells assessed as reduction in CDK1 phosphorylation measured for 1 hr by Western blot analysis
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 603.73, ALogP 3.58, HBA 12, HBD 1, PSA 113.13, QED 0.26
Compound (SMILES): Clc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: QDHLENADVHBGDN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at alpha2B-adrenoceptor (unknown origin) expressed in U2OS-EGFP-NFAT2-alpha2B-AR cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 234.69, ALogP 2.98, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)cc1
InChIKey: PKRKUSOJUONPPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3Kδ Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kδ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 3.4 nM PI3Kδ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent of the solvent control activity versus the log of the inhibitor concentration using the GraphPad Prism 6.0 software.
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 411.9, ALogP 5.7, HBA 4, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)cc1OC
InChIKey: KOMKFYWBNOJLGR-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 = 97.27 nM (pChEMBL 7.010000228881836)
Descriptors: MW 415.49, ALogP 4.75, HBA 5, HBD 1, PSA 59.61, QED 0.51
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(Cl)c(c2)OC/C=C\CN3)CC1
InChIKey: QLBFPPCIKGUBAH-LXAIDMBKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 556.11, ALogP 3.98, HBA 8, HBD 4, PSA 120.51, QED 0.36
Compound (SMILES): Cc1cc(N2CC(CC(=O)N3Cc4nc(C)cc(C)c4C3)C2)ccn1
InChIKey: ONXSNCFVFDTWGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 2.77, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): O=C(O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: YAHBFTAUXKIAHZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to N-terminal human PD-L1 expressed in HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 14.62 nM (pChEMBL 7.829999923706055)
Descriptors: MW 426.88, ALogP 4.56, HBA 4, HBD 1, PSA 62.66, QED 0.63
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3N)nc(OC3CCN(C)CC3)nc12
InChIKey: JXEWKNNYETYRLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.51, ALogP 2.92, HBA 8, HBD 2, PSA 93.6, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: AQZWUWWIYZYMFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 3821 nM (pChEMBL 5.420000076293945)
Descriptors: MW 654.77, ALogP 7.02, HBA 8, HBD 2, PSA 110.61, QED 0.17
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: LZRZUYWPMTWBDJ-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 580.71, ALogP 5.9, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C(=O)O)nn1
InChIKey: FYOISBUPTLVIMN-CJTFWIGWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 562.63, ALogP 1.41, HBA 8, HBD 4, PSA 180.74, QED 0.3
Compound (SMILES): Cc1ccccc1-c1c[nH]c2ccc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)cc12
InChIKey: XVZSVNKNCFMJKH-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.49, ALogP 4.3, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): O=C(NCc1cccc(O)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: ULHMKEMZNYUMKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.31, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): OC[C@H](O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: YVZKNMQOHNVSQK-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.91, ALogP 3.08, HBA 4, HBD 2, PSA 56.59, QED 0.85
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]ncc4c3)c3c(N)ncnc32)CC1
InChIKey: NBEXTORGMZDSAD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 294.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 404.48, ALogP 2.6, HBA 7, HBD 2, PSA 118.61, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)C1=O
InChIKey: BCWSOJKSTLDISA-USJQUVPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1085.36
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(CCc2ccccc2)CC1
InChIKey: PHUHOIDFUZYNAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 486.7, ALogP 5.13, HBA 4, HBD 1, PSA 40.51, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccsc1-c1nc(-c2ccccc2)no1)c1ccc(Cl)s1
InChIKey: BBBSYGHVRHIXQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX
Measurement: Ki = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.93, ALogP 4.98, HBA 7, HBD 1, PSA 85.09, QED 0.49
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: PNANLHXVMDRPFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 2.97, HBA 6, HBD 0, PSA 50.72, QED 0.72
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: DHYIMIOZSKVFLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5, HBA 2, HBD 2, PSA 48.13, QED 0.52
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(OCc4ccccc4)c3)ncc21
InChIKey: LTWOGWNCZFAQMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.17, HBA 6, HBD 1, PSA 61.08, QED 0.47
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NC(CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: HGJWYVLBDWMYDC-SEUBTSBCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): CN1CCN(CC(=O)NCC2(Cc3ccccc3)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: NIIDCEXTVBVQPC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.63, ALogP 2.88, HBA 4, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: OMPWLXOPMAMOCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to NHS-LC-biotin-labeled P2Y14R (unknown origin) immobilized in SSA sensor assessed as dissociation constant by BLI assay
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 346.18, ALogP 3.34, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JORFENHUBPMMNJ-ZLKHBANCSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1937.17
Compound (SMILES): O=C(CCCc1ccccc1)NOC(=O)OCc1ccccc1
InChIKey: HCJGHMQOAVFHGV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Non-competitive inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.35, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccnc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)c2)CC1
InChIKey: FRUDYEUOYPWKKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cc(OC)cc(OC)c4)ncnc32)cc1
InChIKey: FDYYKFWGYGBXLY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 415.45, ALogP 3.68, HBA 7, HBD 1, PSA 91.16, QED 0.46
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: HQDFMNJNVUENSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 655.69, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: TVGPGZKUAXCCJZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.52, ALogP 2.63, HBA 8, HBD 2, PSA 98.87, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3ncnc(Cl)c32)ccc1F
InChIKey: OLBNRICVVSTPAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 330.75, ALogP 3.4, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): Cc1cc(OC(F)F)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: XXQQXRDFHFHHSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.42, ALogP 4.5, HBA 6, HBD 1, PSA 61.08, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: OKIOUVLKRDSENR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 2.42, HBA 6, HBD 1, PSA 109.85, QED 0.74
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCCOc2ccc(F)cc2CN1C#N
InChIKey: GACCXUQYGGYVOX-SANMLTNESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 599.49, ALogP 5.48, HBA 6, HBD 0, PSA 86.11, QED 0.36
Compound (SMILES): Cl.O=C(CCN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: WOIDFGUEVKUZBC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.7, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): C=CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: OIQDXSNETXYIIJ-QKBZBAIHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 570.69, ALogP 2.75, HBA 7, HBD 3, PSA 143.44, QED 0.3
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccccc2)cn1
InChIKey: BBEKTQZNBOIUQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 598.59, ALogP 6.62, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc(NC7CN(CCCF)C7)cc6)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: LLXUOOSSWYKIDQ-NZLVZKABSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor transfected in HEK293 cell membrane co-transfected with ARC1 assessed as inhibition of [3H]-methyltrienolone binding to receptor incubated for 30 mins by competitive ligand binding assay
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 744.36, ALogP 5.62, HBA 10, HBD 2, PSA 112.89, QED 0.23
Compound (SMILES): CNCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: AWKFHHVRTREQTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 367.46, ALogP 4.91, HBA 3, HBD 3, PSA 61.43, QED 0.39
Compound (SMILES): Cc1cc(-c2nn([C@@H]3CCCN(C(=O)[C@@H](C)Cl)C3)c3ncnc(C)c23)ccc1Oc1ccc2c(c1)ncn2C
InChIKey: ALSMWKJTQFPHTI-WIYYLYMNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.06, ALogP 5.58, HBA 8, HBD 0, PSA 90.96, QED 0.27
Compound (SMILES): CNCCNCc1cccc(-c2nc(Nc3cccc(OCCCCCCC(=O)NO)c3)c(C)c(-c3ccnc4[nH]ccc34)n2)c1
InChIKey: RGVCBFLWXVBFNB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 622.77, ALogP 5.88, HBA 9, HBD 6, PSA 149.11, QED 0.04
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OC)NC(=O)CCCCCCCCCCCCCCC.N
InChIKey: CNCWICZYRLYPND-YKFPZJRISA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Binding affinity to cPLA2-alpha using POPC as substrate assessed as equlibrium dissociation constant by SPR analysis (Rvb = 47 +/- 30 10^-8M)
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 631.92, ALogP 10.33, HBA 5, HBD 3, PSA 105.09, QED 0.04
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)CCN)CC1.Cl.Cl
InChIKey: CMUMLXIBARLAAI-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.56, ALogP 3.46, HBA 5, HBD 1, PSA 56.95, QED 0.6
Compound (SMILES): Oc1cccc(-c2ccc(Nc3cccc4onc(O)c34)cc2)c1
InChIKey: YQJXZEDYPMNSBG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Binding affinity to recombinant human AKR1C3 in presence of NADP+ by MST assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.33, ALogP 4.65, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): OC1(C#Cc2cc3n(n2)CCCN3c2ccnc(Nc3ccc4c(c3)OCO4)n2)COC1
InChIKey: HOLFOTPWEIUYIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 432.44, ALogP 1.8, HBA 10, HBD 2, PSA 106.79, QED 0.6
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: YROBLOXLHQVABO-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 399.48, ALogP 2.18, HBA 9, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccccc4)c3c2)COc2ccccc21
InChIKey: YXUKPOXQACMKOS-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.46, ALogP 3.99, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: XGZHWPDIRMIQTG-ZWXJPIIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) assessed as inhibition constant
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 711.85, ALogP 2.81, HBA 7, HBD 8, PSA 241.41, QED 0.06
Compound (SMILES): COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3ccccn3)n2C)c(F)c1
InChIKey: RIIQFVRUIKYJNE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in CHO cells by cAMP assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.42, ALogP 4.38, HBA 7, HBD 1, PSA 87.38, QED 0.38
Compound (SMILES): Cc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1F
InChIKey: LNVAVGRGAQWAIG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 338.34, ALogP 4.34, HBA 4, HBD 3, PSA 82.45, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3Br)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: KDVRJGVIOABRPY-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 658.58, ALogP 1.46, HBA 8, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): Cc1cc(-c2nc(Cl)cn2C[C@@H]2CCCOC2)cn(C)c1=O
InChIKey: SEFRGMQIASRIPQ-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.81, ALogP 2.64, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: GFPADOXPUVWONC-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.48, ALogP 1.4, HBA 8, HBD 1, PSA 106, QED 0.7
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(C2CCCCC2)CC1.Cl.Cl
InChIKey: ZPBKZKHZRWKKAR-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.57, ALogP 4.86, HBA 3, HBD 1, PSA 24.5, QED 0.72
Compound (SMILES): CNc1nccc(N2CCCn3nc(C#CC(C)(O)c4nccs4)cc32)n1
InChIKey: QDQROCJHKYHOPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.47, ALogP 1.97, HBA 9, HBD 2, PSA 91.99, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)NCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: NHNKEXLAMUNCKG-ZBJSNUHESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 554.78, ALogP 7.97, HBA 5, HBD 4, PSA 108.72, QED 0.08
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O
InChIKey: UTYJAKOGPXEWEC-ZHAHWJHGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.4, ALogP -3.36, HBA 9, HBD 6, PSA 228.05, QED 0.23
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CCC3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: SCAJMLPNGMETQW-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 558.71, ALogP 5.5, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): CN1CCC[C@@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)c2)C1.O=CO.O=CO
InChIKey: PSIUQFLBTKNGLM-LBLCOUCYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 735.84, ALogP 3.52, HBA 11, HBD 6, PSA 186.34, QED 0.07
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3cncnc32)C1
InChIKey: VWZSJHNTBZGTSA-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.57, ALogP 4.83, HBA 8, HBD 0, PSA 90.96, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@H](N)Cc3ccccc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: ZMPCOKJFHOETEL-GOSISDBHSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.55, ALogP 3.73, HBA 8, HBD 2, PSA 111.09, QED 0.4
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: JYGANUXFIOAQPJ-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 613.6, ALogP 0.54, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3c(F)cccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: WMNVDBRPFWXVEU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 825.32, ALogP 9.02, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cc1cc(CN2CCOCC2)cc(C)c1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: MZLIUXKMCHXQNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.52, ALogP 3.53, HBA 6, HBD 1, PSA 68.62, QED 0.68
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1cnc(N)c(c1)OC/C=C\CN2
InChIKey: GBBCLTDGXQECOO-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.4, ALogP 1.7, HBA 8, HBD 4, PSA 127.08, QED 0.6
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2n1
InChIKey: DLTFWMDUGAOHIZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 325.32, ALogP 2.48, HBA 6, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3sc(C4CCCCC4)nc23)cc1Cl
InChIKey: AAYPUNZSIOCXBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.39, ALogP 7.94, HBA 4, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PLLBBBICXMICNE-YDPTYEFTSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): CCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: LCKNTFSIFKPADB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.34, ALogP 2.47, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C
InChIKey: GFWHRLQGHJXDSC-YEZWIMEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells assessed as Calcium mobilization incubated for 30 min by fluorometry method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 3041.43
Compound (SMILES): Cc1cc(-c2ncc(Cl)n2Cc2ccccc2)cn(C)c1=O
InChIKey: WIXMKJKPNYWWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: VBXKKOLNJBPXHL-CBLJQSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 429.57, ALogP 3.11, HBA 9, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): CC(C)c1oncc1C(=O)N1C[C@H](NC(=O)c2c[nH]nn2)C[C@H]1C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIKey: WKJXCVSDKZAOAI-UBUDTRSQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 178 nM (pChEMBL 6.75)
Descriptors: MW 879.91, ALogP 3.63, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): O=C(c1ccc(Cn2cc(CO)c3ccccc32)cc1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: BNWYKSMEXTYPRD-UHFFFAOYSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZI8
Assay: Binding affinity to recombinant full-length human IGF2BP1 KH34 domain by MST assay
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 469.54, ALogP 3.87, HBA 6, HBD 1, PSA 67.17, QED 0.48
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]cc(C)c4c3)c3c(N)ncnc32)CC1
InChIKey: HCGVOSYLBCMBNI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.52, ALogP 3.51, HBA 6, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1nc(NC(=O)C2CC2)c2ncn(C)c2n1
InChIKey: GJKBBBXYMKONOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 393.43, ALogP 3.05, HBA 7, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FAOHPZQSKWYCLB-BWVMMWDHSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1811.11
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCCCC1
InChIKey: IOFFQIRWVFXSSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 462.55, ALogP 3.11, HBA 6, HBD 1, PSA 109.85, QED 0.7
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)N4CCOCC4)CC3)c(n1)N2
InChIKey: VWGTYKAKKBJJQT-OTBKEPOOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 517.59, ALogP 2.6, HBA 9, HBD 3, PSA 141.5, QED 0.52
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JGIQFFSVUHYQDW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.71, ALogP 3.93, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): NCC1CCC2(CCCCC2)CC1
InChIKey: WJWJUXLLYMXVCZ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus A/Udorn/72 matrix protein 2 V27A mutant expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 181.32, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): CCNC(=O)c1cn(Cc2ccccc2)c(-c2cc(C)c(=O)n(C)c2)n1
InChIKey: PEWJVIUBJRLVGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.42, ALogP 2.36, HBA 5, HBD 1, PSA 68.92, QED 0.77