lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H]1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: SFFGYLDOJGFFQY-DLBZAZTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 523.52, ALogP 4.4, HBA 7, HBD 3, PSA 141.29, QED 0.35
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(O)cc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: UVWURBJBVZRMKJ-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 9.34 nM (pChEMBL 8.029999732971191)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: DEVWZIRTYJIOQC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.93, ALogP 5.55, HBA 7, HBD 1, PSA 107.21, QED 0.32
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccncc2)c2ccccc2)cc1)c1ccc2cccnc2c1
InChIKey: AASCCWNHDQOOCG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 553.67, ALogP 5.15, HBA 6, HBD 2, PSA 104.29, QED 0.27
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CN(CC(C)C)C3=O)cc1
InChIKey: QWKBLVGDYWYJNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]INCB3344 from human CCR2 expressed in human U2OS cells after 120 mins by scintillation spectrometric analysis
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 551.73, ALogP 6.41, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: IIHJPMNOLFWOFY-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 526.02, ALogP 3.5, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): COc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCOCC[18F])c12
InChIKey: JKQAKICLZHRRRT-KPVNRNJOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.53, ALogP 3.69, HBA 5, HBD 1, PSA 69.56, QED 0.63
Compound (SMILES): O=C(NCc1ccccn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: DXYYFJOVZVSYFY-RXVVDRJESA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.51, ALogP 3.65, HBA 6, HBD 2, PSA 81.71, QED 0.56
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)O)cc3)c2c1N
InChIKey: INTJZDLZKXVHGR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 457.6, ALogP 5.27, HBA 7, HBD 2, PSA 112.16, QED 0.37
Compound (SMILES): COc1c(-c2ccccc2)c(C(F)(F)F)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc12
InChIKey: RHGHEFUNPQAKRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 558.48, ALogP 6.36, HBA 6, HBD 1, PSA 73.06, QED 0.25
Compound (SMILES): O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: BKMYDFWNMKKITC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.63, ALogP 5.23, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2OC)Cc2c[nH]c3ccccc23)cc1
InChIKey: RJLOHWUSSDUKRN-GXUSPISNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 515.57, ALogP 4.12, HBA 6, HBD 4, PSA 121.91, QED 0.14
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C)C3)cc1Cl
InChIKey: SZSQUMVPZIONEO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 392.89, ALogP 4.37, HBA 5, HBD 1, PSA 61.18, QED 0.71
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4c(F)ccc(OCCOCCOCCN(C)C)c4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: JENYSUWOHMSMRU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 704.26, ALogP 7.86, HBA 8, HBD 0, PSA 57.98, QED 0.09
Compound (SMILES): CC(C)(N)[C@H](NC1COCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: LLCHOALJEILEMT-WUBHUQEYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.59, ALogP 1.69, HBA 7, HBD 4, PSA 109.08, QED 0.28
Compound (SMILES): CCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: XYZOIFFVJMUJJL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 487.71, ALogP 5.11, HBA 4, HBD 0, PSA 60.93, QED 0.3
Compound (SMILES): CCC(CC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3Cl)n(C)c12
InChIKey: YBFDEWAVTMXKMX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.78, ALogP 7.49, HBA 3, HBD 1, PSA 29.85, QED 0.47
Compound (SMILES): S=C(SSC(=S)N1CCOc2ccccc21)N1CCOc2ccccc21
InChIKey: QXUQHYHEDWWQLM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 420.61, ALogP 4.74, HBA 6, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCC(N)=O)cc1
InChIKey: ZFUNSOUBILDCPD-CYBMUJFWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 17700 nM (pChEMBL 4.75)
Descriptors: MW 368.4, ALogP 0.17, HBA 7, HBD 2, PSA 140.26, QED 0.77
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2ccc(F)c(Cl)c2)cc1
InChIKey: OZIQPBCZSUTIRD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 514.06, ALogP 7.02, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): CCc1nc2ccc(C3CCN(C(C)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: ULYZRLURYHOIJK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1624 nM (pChEMBL 5.789999961853027)
Descriptors: MW 477.61, ALogP 5.65, HBA 6, HBD 0, PSA 53.74, QED 0.37
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N2CC(O)C2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: SSNCGBPZKCMACA-ZXCHCYEFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 12.48 nM (pChEMBL 7.900000095367432)
Descriptors: MW 905.14, ALogP 3.44, HBA 14, HBD 4, PSA 218.9, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)Cc2c(C)n(-c3ccc(-c4ccccc4)cc3)c3ccc(OC)cc23)cc1
InChIKey: JWMQHXVQPYXWDO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 540.64, ALogP 5.67, HBA 6, HBD 1, PSA 86.63, QED 0.27
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: QLTMJJAAHXGJMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.64, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)SC2=S)cc1
InChIKey: DJVDUYNFQSEJCR-HMAPJEAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.56, ALogP 5.37, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2
InChIKey: YPSAOPXJHSESSR-AGBQGJAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 391.51, ALogP 1.19, HBA 6, HBD 2, PSA 79.23, QED 0.69
Compound (SMILES): O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: PMNNBWCESVXEDP-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 588.61, ALogP 5.39, HBA 7, HBD 0, PSA 85.16, QED 0.23
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCNC5)ncnc43)C2)n1
InChIKey: ZXMTVNMUDAUCRW-GOOCMWNKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.47, ALogP 1.44, HBA 8, HBD 3, PSA 109.65, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WOFISAQILJQSAW-COACWVQXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1225.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cn4ccccc4n3)NC(=O)NC1=O)C2
InChIKey: CDSVJUFDCUQRGC-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 391.39, ALogP 1.03, HBA 6, HBD 2, PSA 105.04, QED 0.65
Compound (SMILES): N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1noc2ccccc12
InChIKey: LSNGOAPDLGIVAZ-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 324.73, ALogP 3.66, HBA 6, HBD 1, PSA 91.28, QED 0.45
Compound (SMILES): Cc1ccccc1[S+]([O-])C1CCN(c2ccc(C(=O)NCc3ccccc3)nn2)CC1
InChIKey: LRLBTTMLCQKVCS-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.57, ALogP 3.49, HBA 5, HBD 1, PSA 81.18, QED 0.6
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)nc2n(CCC)c1=O
InChIKey: OEPYXPMTODCJBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 460.49, ALogP 2.32, HBA 8, HBD 2, PSA 127.8, QED 0.41
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N(C)C)nc12
InChIKey: YQCCGACXCNMLQC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.83, ALogP 3.27, HBA 6, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@@H]1NC(=O)N([C@@H](C)C(=O)OCc2ccccc2)C1=O
InChIKey: HQACOVOVAYEUBW-JKLQHZFJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.61, ALogP 2.84, HBA 7, HBD 2, PSA 131.11, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIKey: ZTBMGHVZAZIFDV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 430.49, ALogP -0.08, HBA 10, HBD 1, PSA 131.84, QED 0.61
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/NC(N)=O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: MOELFRFATZRRGM-ILTGRRBKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 2.23, HBA 5, HBD 3, PSA 112.81, QED 0.53
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1ccc(OC)c(OC)c1
InChIKey: TZWXCMHKEUEWIC-NWDGAFQWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 264.32, ALogP 2.45, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: UXAHAEGNRHJIJI-RLAGABBFSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 700.87, ALogP 2.37, HBA 9, HBD 8, PSA 225.41, QED 0.03
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: GTMMYYLRFTWUSN-GQTIVUJGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 604.07, ALogP 4.9, HBA 9, HBD 4, PSA 168.81, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: YKBMSNCWPAVHAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.46, ALogP 1.29, HBA 5, HBD 4, PSA 125.68, QED 0.46
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCCCC1
InChIKey: NTDKBSAIEZAUKX-HYBUGGRVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.05, ALogP 5.15, HBA 5, HBD 0, PSA 58.56, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1
InChIKey: VKSVJQOJUSUALE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 0, PSA 45.67, QED 0.45
Compound (SMILES): O=C(C1CCCCC1)C(F)(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)P(=O)(O)O
InChIKey: TVBUMEOHHFXLFH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 587.81, ALogP 8.49, HBA 2, HBD 2, PSA 74.6, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(NC3CCCCC3)cc2C1
InChIKey: UOINZBDXERUYHJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.49, ALogP 3.55, HBA 5, HBD 3, PSA 89.87, QED 0.75
Compound (SMILES): Clc1ccc(CNCC2CCNCC2)cc1Cl
InChIKey: WQEKNMHUZGGWLV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 273.21, ALogP 3.08, HBA 2, HBD 2, PSA 24.06, QED 0.88
Compound (SMILES): CCc1c(-c2ccc3cn[nH]c3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: QWOJJRNXIZVDOA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.39, ALogP 4.14, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc(NC3CCN(Cc4ccccc4)CC3)nc3ccccc23)cc1OC
InChIKey: CEFFKGICJLDZRA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 483.62, ALogP 5.34, HBA 7, HBD 2, PSA 71.54, QED 0.33
Compound (SMILES): CCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
InChIKey: CEIPETPQQLPVKH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.33, ALogP 2.66, HBA 3, HBD 1, PSA 65.09, QED 0.75
Compound (SMILES): C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cn1
InChIKey: NNADEAJRNPIREJ-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 665.8, ALogP 2.97, HBA 12, HBD 2, PSA 133.88, QED 0.3
Compound (SMILES): O=C(O)c1ccnc2cc(C(OCCN3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12
InChIKey: QCUMGQXPGZQHID-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by ITC
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.89, ALogP 4.75, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnc(N2CCC(CNC(=O)c3noc(-c4cc(C(C)C)c(O)cc4O)c3-c3ccc(CN4CCOCC4)cc3)CC2)nc1
InChIKey: FNKGYEXKMNFVGA-PSXMRANNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 817.94, ALogP 5.33, HBA 13, HBD 4, PSA 192.48, QED 0.11
Compound (SMILES): COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2ncc(CCC(=O)O)s2)cc1
InChIKey: SZYQPCWDTBUONO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.65, ALogP 5.51, HBA 9, HBD 2, PSA 114.3, QED 0.28
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C
InChIKey: JSXUDEUMWQFINT-ZDLGFXPLSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 427.54, ALogP 4.26, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): Cn1c(C(=O)Nc2ncccn2)cc2sccc21
InChIKey: CSWFOJHGZOBQJE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.31, ALogP 2.28, HBA 5, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): C[C@@H]1O[C@@H](OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIKey: UTQQDWNHLOKOHT-MSAQNFLSSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus 1199B NorA assessed as reduction in ethidium bromide efflux by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 726.69, ALogP 4.27, HBA 14, HBD 6, PSA 218.74, QED 0.1
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(CC(C)=O)c3)CC2)C(=O)N1
InChIKey: SKWBZVCTUDWEKL-LJAQVGFWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]SNAP-7941 from recombinant human MCHR1 expressed in African green monkey COS7 cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 612.67, ALogP 4.22, HBA 7, HBD 2, PSA 117.28, QED 0.29
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl
InChIKey: MFWQXZZXOUIDTN-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 375.82, ALogP 2.49, HBA 7, HBD 2, PSA 115.19, QED 0.83
Compound (SMILES): Cc1cc(-c2cc(C(=O)NC3CCCCCC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: XAENFEBRCNIZRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 467.97, ALogP 5.51, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2cnc3c(c2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: YEFMFDYTYWBJCT-WBMJQRKESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 2992 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: AQFGDIWIGFYGGP-PZENOAITSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1512.96
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3ccccc3n2)c1
InChIKey: CXVDEJXZIKZRKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.84, ALogP 6.2, HBA 2, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KIRCCODEAPBPMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.55, ALogP 5.42, HBA 5, HBD 3, PSA 82.7, QED 0.18
Compound (SMILES): OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIKey: GVANUSPDJMCBIK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.85, ALogP 2.16, HBA 6, HBD 1, PSA 56.9, QED 0.78
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: JEZXQTZLWHAKAC-NQGMLVFVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5
Measurement: EC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 527.77, ALogP 4.03, HBA 5, HBD 4, PSA 123.93, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N(C)C)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: AKLNKBONZOBENF-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.66, ALogP 6.94, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): COc1cc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2cc1OC
InChIKey: LOXSKBFSRRKVHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.45, ALogP 1.34, HBA 8, HBD 2, PSA 113.51, QED 0.51
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ccncn3)c(=O)n21
InChIKey: YUDKTFUCCPOVGR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 271.28, ALogP 0.82, HBA 6, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): O/N=c1\cc(-c2cc3ncccc3cn2)oc2ccccc12
InChIKey: RSTMCQQTCHZGAW-XSFVSMFZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.29, ALogP 3.33, HBA 5, HBD 1, PSA 71.51, QED 0.43
Compound (SMILES): CCCC[S+]([O-])c1nc2ccc(-c3cccs3)nc2s1
InChIKey: AYOHSFUWGAYFNR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 322.48, ALogP 4.33, HBA 5, HBD 0, PSA 48.84, QED 0.66
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: UXMMKFHVJMKXHW-LBPRGKRZSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.31, ALogP 2.94, HBA 4, HBD 3, PSA 92.61, QED 0.67
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1
InChIKey: RGHARWPODJTCDV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 438.36, ALogP 4.06, HBA 6, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): COc1cc(-c2cccc(C)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: OQXSFNORAJVFBM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.53, ALogP 5.81, HBA 6, HBD 1, PSA 94.32, QED 0.32
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-RYUDHWBXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)c(C)n1
InChIKey: GYCMNQWPVCUOPZ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.54, ALogP 2.94, HBA 8, HBD 2, PSA 116.43, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CN1C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)O)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCC2CCCCC2)C[C@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CSCCC1=O
InChIKey: ANZRNHPEVLXURS-BHFRBWONSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to recombinant human GST-tagged EphA2 cytoplasmic domain (560 to 976 residues) expressed in baculovirus expression system by fluorescence polarization assay
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1864.13
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccncc2)n1
InChIKey: DDQFSNGVSUTALS-OXQOHEQNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.51, ALogP 3.8, HBA 7, HBD 0, PSA 101.23, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: NDPRFPFLZNAOND-AFUMVGGXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1828.12
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)c(OCc3cccnc3)ccc12
InChIKey: ZSZOSRMLJXLRIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 449.89, ALogP 4.32, HBA 7, HBD 0, PSA 77.69, QED 0.45
Compound (SMILES): C=CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[Br-]
InChIKey: IRAIJZJSEWKVAR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 248.35, ALogP 2.39, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C)CC1
InChIKey: HBBYOXWWUDCWQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.45, ALogP 4.53, HBA 4, HBD 1, PSA 65.64, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JUBMOVBFVJPSAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.34, ALogP 4.6, HBA 6, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2c(N=Cc3ccco3)c(C#N)c3n2CCC3)cc1
InChIKey: OANOKOHKVWNYFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.4, ALogP 4.21, HBA 5, HBD 1, PSA 83.32, QED 0.71
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C(N)=O)cn4)CC[C@@H]32)C1
InChIKey: FAEWMKGPAQUMLP-LVCXQZHOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 427.59, ALogP 3.57, HBA 5, HBD 2, PSA 98.21, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: OXZLRHPUSCOQNJ-YIPNQBBMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 847.78, ALogP 0.26, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCCC3)cc12
InChIKey: OZBPUVPJZIHLCA-LYBHJNIJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 390.44, ALogP 3.51, HBA 7, HBD 1, PSA 75.5, QED 0.42
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCC4(C)COC4)cc3C)c2)s1
InChIKey: KFOWTZGHAPRQAS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 504.65, ALogP 6.61, HBA 5, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): Nc1nc(-c2ccco2)cn2cc(-c3ccco3)nc12
InChIKey: GOGGGJNLSFUNNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 266.26, ALogP 2.83, HBA 6, HBD 1, PSA 82.49, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: HKCXUCQJGZDBKL-FSLXGGOMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 590.85, ALogP 8.33, HBA 5, HBD 0, PSA 69.67, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: IHDPMRWNMYMZSW-RLDXAQEFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF-A (165 residues) from humanized recombinant C-terminal His-tagged VEGFR-1 extracellular domain expressed in baculovirus infected Sf21 cells preincubated for 1 hr followed by btVEGF-A165 addition measured after 2 hrs by ELISA
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1706.87
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(/c2ccccc2)C(C)C)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: ZTAZBLSYCOAIDZ-ZQHSETAFSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.59, ALogP 6.17, HBA 4, HBD 0, PSA 38.77, QED 0.23
Compound (SMILES): COc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
InChIKey: JKGHACQJEXDNDH-KYJUHHDHSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 540.78, ALogP 5.53, HBA 4, HBD 1, PSA 40.1, QED 0.23
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@@H]1CCCC[C@H]1O
InChIKey: LIODGFAGDRQFRP-RHSMWYFYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 397.5, ALogP 3.51, HBA 7, HBD 4, PSA 99.17, QED 0.53
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)ccn2)COc2ccccc21
InChIKey: BYZLFSSTPKOLGN-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.44, ALogP 2.83, HBA 4, HBD 1, PSA 71.53, QED 0.75