lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PTYKGASLJCPJAX-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580.86, ALogP 6.36, HBA 8, HBD 0, PSA 57.2, QED 0.3
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5ccn(C)n5)cc5ncccc45)cn2)C3)cn1
InChIKey: XQUWJTCXHUGVEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.6, ALogP 3.96, HBA 9, HBD 0, PSA 85.09, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cc3[nH]nc(/C=C/c4cnn(CCO)c4)c3cc2C)c1
InChIKey: ODJLLFHGKWBJFY-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.47, ALogP 3.91, HBA 6, HBD 2, PSA 85.19, QED 0.49
Compound (SMILES): COc1cc(-c2ncc3cc(N)ccc3n2)cc(OC)c1OC
InChIKey: YFPKYCONZNIQID-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 311.34, ALogP 2.9, HBA 6, HBD 1, PSA 79.49, QED 0.75
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(OC(F)F)n2)cnn1
InChIKey: IVPSFQINLZMCQU-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.42, ALogP 3.25, HBA 9, HBD 0, PSA 93.29, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BWTYCKXFSJVJTA-JKSUJKDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.821 nM (pChEMBL 9.09000015258789)
Descriptors: MW 282.34, ALogP 2.45, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: GISCVNFDVGJDOX-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 486.42, ALogP 4.7, HBA 5, HBD 3, PSA 106.12, QED 0.47
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@](C)(N4CCC[C@H]4C)CC5)cc23)cc1
InChIKey: PVYRXJVHUVWMTE-COOREUGTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.72, ALogP 7.78, HBA 4, HBD 1, PSA 57.7, QED 0.24
Compound (SMILES): C[C@H](NC(=O)c1cnc(-c2ccc(S(C)(=O)=O)cc2)s1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JRMLTYBLQKCPLC-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NYNMRLANANUXLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 528.64, ALogP 4.79, HBA 8, HBD 3, PSA 118.13, QED 0.28
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccccc13
InChIKey: IHBSVVZENGBQDY-IXDOHACOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 17273 nM (pChEMBL 4.760000228881836)
Descriptors: MW 241.38, ALogP 3.37, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: CYLUGHXZBJAEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 244.3, ALogP 0.95, HBA 5, HBD 1, PSA 82.28, QED 0.85
Compound (SMILES): C#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: WHPLHFCEZXNAON-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 465.54, ALogP 1.84, HBA 8, HBD 2, PSA 122.37, QED 0.51
Compound (SMILES): O=C(c1cnc(N2CC3CCCC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: ROHURPNCTCRSBQ-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.51, ALogP 3.02, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccccc1
InChIKey: XKTOCOBMUPVDOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automatic patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.46, ALogP 2.7, HBA 7, HBD 1, PSA 82.05, QED 0.63
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CCN(C(=O)CCl)CC1)c1nnc(C)n1-2
InChIKey: BWFQEBSNCVQVDP-FQEVSTJZSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 (unknown origin) incubated for 60 mins in presence of NADPH by absorbance based analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 559.52, ALogP 4.54, HBA 7, HBD 1, PSA 92.48, QED 0.47
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: QIJWNHQBVVQKDC-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.57, ALogP 2.99, HBA 7, HBD 2, PSA 113.14, QED 0.52
Compound (SMILES): CC(C)N(C(=O)Cc1cnn(C)c1-c1ccccc1)[C@@H](c1cn(C23CC(C)(C2)C3)nn1)c1cc(F)ccc1F
InChIKey: DEOSSVFBJKDTJX-AYMNYOFFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 530.62, ALogP 5.43, HBA 6, HBD 0, PSA 68.84, QED 0.3
Compound (SMILES): O=C(c1nnc(N2CC[C@H](O)C2)s1)N1CC2(CCOCC2)C1
InChIKey: ZDBACDHZESNSOG-JTQLQIEISA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 163.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 324.41, ALogP 0.36, HBA 7, HBD 1, PSA 78.79, QED 0.85
Compound (SMILES): COc1ccc(OC(=O)c2cc(-c3ccc4ncnc(N[C@H]5CCN(C(=O)C6CCOCC6)C5)c4n3)cnc2OC)cc1
InChIKey: OHSQVWPNSXBZND-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 54.18 nM (pChEMBL 7.269999980926514)
Descriptors: MW 584.63, ALogP 3.76, HBA 11, HBD 1, PSA 137.89, QED 0.24
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2ccn(CC(F)(F)F)c(=O)c12
InChIKey: YZRSKBMBCJJGSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 499.49, ALogP 4.43, HBA 8, HBD 1, PSA 97.19, QED 0.44
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: GJFLVTYJNBSDHW-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.45, ALogP 3.48, HBA 7, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(CC)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2COC(C)(C)CN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: YLXGQFBUQVUAIH-QEDWLQKKSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Binding affinity to C-terminal Avi-tagged human TNFRl extracted from Sf21 baculovirus expression system assessed as dissociation constant incubated for 20 hrs in presence of ATP by SPR analysis
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 2101.81
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: YHCUIKZSZDBPQO-SKQWTEPWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-Methylspiperone from human D2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 725.11, ALogP 14, HBA 4, HBD 2, PSA 58.92, QED 0.09
Compound (SMILES): Cc1ccc(Cl)c(S(=O)(=O)Nc2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)c1
InChIKey: YELKPOSQKJTTLH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 505.98, ALogP 5.61, HBA 4, HBD 2, PSA 95.58, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1cccc(N2CCc3ccc(-c4ccnc5[nH]ccc45)cc3CC2=O)c1
InChIKey: WIEJKTUVRNADOV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at >> Km concentration
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 446.53, ALogP 3.73, HBA 4, HBD 2, PSA 95.16, QED 0.5
Compound (SMILES): O=C(NO)[C@H](COCc1ccccc1)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: CBJBIXBBRYRDMT-LJAQVGFWSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB by FRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 500.6, ALogP 3.53, HBA 6, HBD 2, PSA 80.26, QED 0.25
Compound (SMILES): CC[C@@]1(c2cccc(-c3cncn3C)c2)C2=C(CC(C)(C)NC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIKey: CDXJKAMTANTXFT-HSZRJFAPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3beta extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 470.5, ALogP 4.5, HBA 5, HBD 3, PSA 87.63, QED 0.53
Compound (SMILES): CC#CCn1cc(N(C)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: NRQJEMDYHYCNFH-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 322.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 411.49, ALogP 1.93, HBA 7, HBD 2, PSA 113.14, QED 0.6
Compound (SMILES): C#Cc1nc(C(=O)N(c2ccc(-c3cnco3)cc2)[C@@H](C(=O)NC(C)(C)C)c2csc3ccccc23)cs1
InChIKey: NBLAYHIFDLIFHK-AREMUKBSSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to human GPX4 assessed as dissociation constant by MST assay
Measurement: Kd = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 540.67, ALogP 6.3, HBA 7, HBD 1, PSA 88.33, QED 0.26
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)c1
InChIKey: XCTBEHJCEMNFCT-TZRPNGNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 273.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(CNC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c1
InChIKey: UTHDRWFZVYHBOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 610.63, ALogP 1.43, HBA 10, HBD 3, PSA 185.75, QED 0.28
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1R stably expressed in HEK293 cells assessed as inhibition of ADP-induced IP3 accumulation preincubated with compound for 30 mins followed by ADP addition by ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: ZHCMXOFGOLWOIZ-XKCSPQBFSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(C2CCCCC2)CC1
InChIKey: YRWLWGKTJCIUII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.53, ALogP 3.31, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C)c2F)n1
InChIKey: SELKRNUTGPMVKM-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.39, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c(F)c1
InChIKey: LAZMQBKNUODYJZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CC[C@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-LPHOPBHVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: YKNBSYYYBWQJQW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 478.32, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(C)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: FRWKICIARMXTTJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 446.37, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)c1
InChIKey: JPGFWXCBZJBISJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.46, ALogP 5.66, HBA 6, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2sc(NCN3C(=O)CSC3=O)nc2c1
InChIKey: FNPMPZHLRIIPHE-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 65390 nM (pChEMBL 4.179999828338623)
Descriptors: MW 424.51, ALogP 4.01, HBA 7, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: FYLSEOGRUPJESN-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 437.54, ALogP 2.15, HBA 6, HBD 4, PSA 106.59, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(C(F)(F)F)ccn4)nn3)s2)cc1
InChIKey: PSBJIWDCCMIDNL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 508.51, ALogP 3.14, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1
InChIKey: DDXPKIOYYDTQLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.5, ALogP 3.64, HBA 5, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Cl)cc43)C(=O)N2C2CC2)cc1
InChIKey: BBMWZBMPMQXIME-WPVBHTSVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.95, ALogP 3.08, HBA 6, HBD 2, PSA 121.93, QED 0.66
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCNC(=O)CS)OC1=O
InChIKey: GTLWGEHUUHHFQL-VIKXLBOFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 553.73, ALogP 1.46, HBA 10, HBD 4, PSA 138.85, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)noc2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: GWAHOLRICWLCEA-DCTYMBCZSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 497.98, ALogP 5.23, HBA 7, HBD 2, PSA 118.18, QED 0.39
Compound (SMILES): Clc1ncnc2c1nnn2Cc1ccccc1
InChIKey: KVYUVZPCMWVWAU-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 245.67, ALogP 1.92, HBA 5, HBD 0, PSA 56.49, QED 0.65
Compound (SMILES): COc1cc(F)ccc1-c1cc(NC(=O)[C@H]2CC[C@@H](NC(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1F
InChIKey: NYPNHKHHJGWGKN-GRGXKFILSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 641.65, ALogP 5.93, HBA 6, HBD 3, PSA 126.07, QED 0.19
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: USHDMBORVPBQME-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.58, ALogP 0.39, HBA 12, HBD 2, PSA 203.33, QED 0.24
Compound (SMILES): CCn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: JKZCWSBCVVAWDE-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 504.64, ALogP 2.99, HBA 8, HBD 3, PSA 104.54, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccsc2)no1)c1ccccc1F
InChIKey: DDDVQRJWIYOYII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.36, ALogP 3.34, HBA 5, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(F)(C4CC4)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: VZECGCSYWWGFNX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 476.37, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: MSQRZTMIBDCJSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-Scopolamine from human M2 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 683.31, ALogP 5.14, HBA 8, HBD 2, PSA 114.2, QED 0.21
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OC)nc2N1C(C)C
InChIKey: VUIUNIVHGJTHDF-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 5562 nM (pChEMBL 5.25)
Descriptors: MW 488.04, ALogP 3.6, HBA 8, HBD 1, PSA 77.07, QED 0.66
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C(F)(F)F)c2)n1
InChIKey: FYZAFLVJXAZOKD-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.37, ALogP 3.46, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1[N+](=O)[O-]
InChIKey: SJEQGNQOJHPKJP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 548.61, ALogP 4.47, HBA 10, HBD 0, PSA 115.34, QED 0.21
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: WGUSFXWMQGYBMI-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 177.53 nM (pChEMBL 6.75)
Descriptors: MW 456.55, ALogP 4.43, HBA 8, HBD 2, PSA 91.21, QED 0.46
Compound (SMILES): CCCc1cc(C(=O)NCc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: TZPAMSKCCICTCV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 392.46, ALogP 2.93, HBA 5, HBD 3, PSA 96.25, QED 0.41
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(C)C(=O)N3)n1
InChIKey: SFEYFGFRMITMDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.49, ALogP 3.22, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): O=C(c1cnc(N2CC[C@H](CO)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: SAMQRKHSLVWUCK-ZDUSSCGKSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 351.47, ALogP 1.6, HBA 6, HBD 1, PSA 65.9, QED 0.9
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(N)=O
InChIKey: FIYNVGNMDVLTLB-IAXKEJLGSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.54, ALogP 2.43, HBA 5, HBD 5, PSA 146.54, QED 0.17
Compound (SMILES): O=c1[nH]c2cccc(CCN(CCc3cnn(C(F)F)c3)CC3CCC3)c2[nH]1
InChIKey: QPGUPKULQYXKNZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.45, ALogP 3.34, HBA 4, HBD 2, PSA 69.71, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nncs2)cc1
InChIKey: UAEYGEPZOPXNNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 299.34, ALogP 0.83, HBA 6, HBD 3, PSA 127.07, QED 0.77
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)c2cccc(C)c2)n1
InChIKey: NWNDGMMJTSETJX-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.31, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): C=C(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIKey: HMTAHNDPLDKYJT-CBBWQLFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of C-terminal recombinant PTP1B (1 to 405 residues) (unknown origin) using pNPP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 204.36, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(S)nnc2SC1
InChIKey: MEKPYYSXKWGWRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly (Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay relative to control
Measurement: IC50 = 165.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 468.57, ALogP 4.49, HBA 9, HBD 1, PSA 77.96, QED 0.31
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: ROQFVBHLGRGANE-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 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 616.61, ALogP 5.55, HBA 11, HBD 2, PSA 148.02, QED 0.22
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XWMXABITTGTRDD-IBDYFIJFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using 33P-ATP as substrate incubated for 2 hrs by P81 filter-binding method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.54, ALogP 2.74, HBA 7, HBD 2, PSA 119.03, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: HQTHUHXZPVLETI-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 571.07, ALogP 5.41, HBA 8, HBD 1, PSA 89.71, QED 0.29
Compound (SMILES): COc1cc(-c2cc(-c3cnn(S(C)(=O)=O)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: HTENZTLQBXPFOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 495.48, ALogP 2.57, HBA 8, HBD 1, PSA 120.41, QED 0.58
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3cccnc3)cc12
InChIKey: BUUFTDBRBYKRLY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): CCc1ccc(-c2cc(CNC3CCN(c4ccccc4C(N)=O)C3)c(OC)cc2F)s1
InChIKey: XSIKSZJWRAANAQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.58, ALogP 4.59, HBA 5, HBD 2, PSA 67.59, QED 0.52
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1Br
InChIKey: PIVUFHVOPXJANX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 582.51, ALogP 5.33, HBA 8, HBD 0, PSA 72.2, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3C2=O)cc1
InChIKey: FVOZAZNNPUYJFH-ZDOKOIINSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 470 nm illumination by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 5.26, HBA 5, HBD 2, PSA 81.42, QED 0.43
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: LEFXTPJPZFTBEZ-KOMQPUFPSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 436.48, ALogP 3.82, HBA 7, HBD 4, PSA 94.99, QED 0.57
Compound (SMILES): Cn1cncc1C1CCN(c2c(C#N)cccc2-c2ccc(F)nc2)CC1
InChIKey: IUBVPNGSCDYBJU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.42, ALogP 3.88, HBA 5, HBD 0, PSA 57.74, QED 0.66
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)c(F)cn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: XBHWMWVUZMCDFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.85, ALogP 4.62, HBA 7, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(/C=C/c3cc(OC)c(O)c(OC)c3)nc2c1
InChIKey: ZUMMPPIQKMVISB-AATRIKPKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 384.39, ALogP 2.83, HBA 7, HBD 2, PSA 102.9, QED 0.67
Compound (SMILES): CC(Nc1nc(-c2cccnc2)cnc1N)c1ccccc1
InChIKey: NLGZGOLVNSVVME-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to TRKB (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 291.36, ALogP 3.29, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@@H]1C
InChIKey: DTEKTGDVSARYDS-NSHDSACASA-N
Target: Serine/threonine-protein kinase VRK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y07
Assay: Inhibition of VRK2 (14 to 335 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3)-R3 cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): Cl.[2H]c1ccc2nc3c(c(N)c2c1)CCCC3
InChIKey: ZUFVXZVXEJHHBN-RWQOXAPSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: HEQCFUVHCILWMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.54, ALogP 2.45, HBA 10, HBD 3, PSA 136.11, QED 0.39
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCSC(c2ccccc2)C1
InChIKey: DHEFEONZMULWAT-QLFWGZPUSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 679.75, ALogP 5.58, HBA 6, HBD 3, PSA 127.25, QED 0.28
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: XSQULRXVDIMIIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 499.59, ALogP 4.18, HBA 5, HBD 1, PSA 92.94, QED 0.51
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CCN4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: BRMUKNQSTHAMTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.55, ALogP 3.1, HBA 8, HBD 1, PSA 98.74, QED 0.5
Compound (SMILES): O=C(O)CCCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: VAMYAVXFDDZHTC-XYWHTSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 551.56, ALogP 6.07, HBA 5, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: AVLNYEALQBDEPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.53, ALogP 5.11, HBA 6, HBD 3, PSA 113.3, QED 0.15
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: HBWNQVHVIQTBPP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 362.43, ALogP 3.75, HBA 5, HBD 3, PSA 104.07, QED 0.27
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)sc3c2)c1
InChIKey: PEHUFHHZPWTSRG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.53, ALogP 3.76, HBA 7, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3ccc(Nc4c5c(nc6cc(Cl)ccc46)CCC5)cc3)ccc12
InChIKey: YHGBOIWTNXFNCE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.94, ALogP 7.33, HBA 5, HBD 1, PSA 64.36, QED 0.28
Compound (SMILES): CC[C@@H]1CCc2cc(C(C)C)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: AEVGNCBAMKFPBK-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in HEK293T cells co-transfected with GAL4-promoter driven luciferase reporter gene assessed as inhibition of RORgammat transcription incubated for 18 to 20 hrs by plate reader analysis
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 487.66, ALogP 5.03, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIKey: AQBSQGFTJGANJQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.46, ALogP 5.1, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: DBWADYNQALQFTO-QPRVQSJGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 539.72, ALogP 5.71, HBA 5, HBD 3, PSA 105.76, QED 0.35
Compound (SMILES): Cl.Nc1nccc(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)n1
InChIKey: GEGVLWMDSDHVCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 422.32, ALogP 4.77, HBA 6, HBD 3, PSA 101.74, QED 0.41
Compound (SMILES): C[C@@H](c1ccncc1Br)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: RVKQNMKGFJRZKK-GZMMTYOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 364.19, ALogP 2.58, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WGKUGKXXVQWCDO-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 541.68, ALogP 3.15, HBA 10, HBD 2, PSA 123.5, QED 0.45
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(C)c(C)c3)C2=S)cc1
InChIKey: VHWYGGMKMOBWHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.5, ALogP 4.22, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1
InChIKey: FDAOOZVLYIQLRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.45, ALogP 3.11, HBA 6, HBD 2, PSA 119.97, QED 0.48