lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)CC1C(=O)NO
InChIKey: HYDKSBMYJRLINH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for 24 hrs by HTRF assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 502.59, ALogP 1.57, HBA 7, HBD 2, PSA 129.14, QED 0.45
Compound (SMILES): N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
InChIKey: QBTUKQKTXYTWPD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in global H3K27me3 level after 48 hrs by ELISA
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.44, ALogP 3.36, HBA 7, HBD 1, PSA 82.39, QED 0.57
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: OZJIFZZSQOBDCV-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 587.56, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5cccnc5)CC4)ccc3C)cc12
InChIKey: SQTVNAMLCMWNOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of microsomal CYP2C8 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.58, ALogP 6.39, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
InChIKey: NYSLPKXXILEKDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.57, ALogP 3.36, HBA 6, HBD 4, PSA 112.38, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: RMPNNJSYICOFTF-PRQZJMEUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10a (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 657.07, ALogP 4.42, HBA 10, HBD 4, PSA 181.7, QED 0.2
Compound (SMILES): CC1CN(C/C(=C\c2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1
InChIKey: OJHAXBSNZUZBEC-DEDYPNTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.53, ALogP 3.28, HBA 4, HBD 3, PSA 89.87, QED 0.6
Compound (SMILES): Cc1[nH]c(-c2ccccc2N)c2c1C(=O)CCC2
InChIKey: IPQGUMYPDJKXTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.31, ALogP 3.09, HBA 2, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: UKZSHHHAVAKCOP-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.45, ALogP 2.64, HBA 7, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: CNSDTCWENQOPHI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 377.83, ALogP 5.23, HBA 3, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@H](C)N)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: AHLSUHCHFBPXPL-WXLGKVTISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 501.75, ALogP 6.43, HBA 4, HBD 2, PSA 89.62, QED 0.43
Compound (SMILES): CN1[C@@H]2CC[C@H]1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.Cl
InChIKey: VFXQFPNKKZLQHQ-LYCTWNKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 390.9, ALogP 3.84, HBA 4, HBD 3, PSA 87.46, QED 0.74
Compound (SMILES): S=C1N(CCCC[C@H]2CNC(CC3CCCCC3)=N2)C[C@H](Cc2ccccc2)N1CCc1ccccc1
InChIKey: AQHCGEKXMXOGSR-KYJUHHDHSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 516.8, ALogP 6.25, HBA 3, HBD 1, PSA 30.87, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2cc(C)cc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: RYWKOBWSULWQHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.91, ALogP 2.91, HBA 6, HBD 1, PSA 96.83, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3c(SSc4cccc5cc(C(=O)NCc6ccc(OC)cc6)cnc45)cccc3c2)cc1
InChIKey: YYXAKFRTGXTCTG-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 646.79, ALogP 7.46, HBA 8, HBD 2, PSA 102.44, QED 0.14
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)on2)cc1
InChIKey: IYYARIBXJBIGHX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 225.25, ALogP 2.59, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCNCC2)cc1F
InChIKey: WKPWFCICJIJNDA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.95, ALogP 3.54, HBA 6, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUXQRANDPGSPRS-QOZQEUDZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.52, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: DAQJYTKXJDLEKN-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 437.54, ALogP 4.91, HBA 5, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): CC(C)c1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1
InChIKey: QQWUCWPOJLZHJB-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 490.64, ALogP 4.28, HBA 8, HBD 3, PSA 102.07, QED 0.36
Compound (SMILES): COc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIKey: BCLZKIRWDWQUPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 300.38, ALogP 4.49, HBA 1, HBD 0, PSA 13.11, QED 0.39
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2N[C@H]2CC[C@H](NCc3ccc4ccccc4c3)CC2)c2cc[nH]c2c1=O
InChIKey: SSNUDWPSNDXYFX-SOAUALDESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 554.72, ALogP 5.6, HBA 6, HBD 3, PSA 95.99, QED 0.24
Compound (SMILES): O=C(c1ccccc1)N1C[C@H]2OC34CCC1C2C31CCN(CCc2ccccc2)C4Cc2ccc(O)cc21
InChIKey: NTCCUWROZNYZLA-OUQYSMQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 0.458 nM (pChEMBL 9.34000015258789)
Descriptors: MW 506.65, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3cccc(OC)c3)n2)cc1
InChIKey: JYJXKFPVGIPYGK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.48, ALogP 4.54, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
InChIKey: LKHXKCULVJOEHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 361.38, ALogP -0.2, HBA 6, HBD 2, PSA 138.96, QED 0.48
Compound (SMILES): O=C(O)c1cc2cc(Br)cc([N+](=O)[O-])c2oc1=O
InChIKey: IKQHRVXYTMOVAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 314.05, ALogP 2.16, HBA 5, HBD 1, PSA 110.65, QED 0.52
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIKey: XINWVEOLLNEWDD-BHNWBGBOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.28, ALogP -0.29, HBA 7, HBD 5, PSA 143.87, QED 0.51
Compound (SMILES): COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
InChIKey: UIVZFFJWNPQWMA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFR-beta phosphorylation in human SF-539 cells preincubated for 60 mins followed by PDGF-BB induction measured after 10 mins by ELISA
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 337.41, ALogP 3.44, HBA 6, HBD 3, PSA 102.84, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FFKRQEREZALYIP-ROOABVRGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 971.08, ALogP -4.42, HBA 13, HBD 12, PSA 402.61, QED 0.07
Compound (SMILES): Cc1ncn(-c2ccc(C(=O)N[C@H]3[C@H]4CC[C@H]3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1
InChIKey: PQCRELQHENQSGP-RQUSPXKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 484.35, ALogP 3.82, HBA 8, HBD 1, PSA 101.97, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc(-c2cccc(C(=O)O)c2)ccc1Oc1ccccc1C(C)(C)C
InChIKey: JALVGVUQGBFXGI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cncc(Br)c2)cc1
InChIKey: BGPRJAKFLCWTBL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 456.37, ALogP 4.17, HBA 4, HBD 4, PSA 92.07, QED 0.34
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(O)ccc31)OCO2
InChIKey: GWJFUFDQTPBTHW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 16203.5 nM (pChEMBL 4.789999961853027)
Descriptors: MW 525.52, ALogP 3.52, HBA 9, HBD 3, PSA 152.45, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: PBJHENLWEXVAAU-ZTYVOHGWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1001.29
Compound (SMILES): CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: RDCNYQNKGWIHTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 431.46, ALogP 4.9, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): Cc1cc2c(N[C@H]3CC[C@H](N(C)C)CC3)ncnc2s1
InChIKey: HBAATYPOIUKKFI-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.44, ALogP 3.28, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(/C=N\O)c3c2)CC1
InChIKey: IBCJUIIXFRJMOE-UQQQWYQISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 436.52, ALogP 2.69, HBA 8, HBD 2, PSA 94.7, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])NC(=O)c2ccccc2)cc1
InChIKey: CEDBLLDAMNBHRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.36
Compound (SMILES): c1ccc(CCCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1
InChIKey: DPNGRMNVFKZZSM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex after 1 hr by scintillation counting method
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 546.72, ALogP 6.43, HBA 7, HBD 2, PSA 75.2, QED 0.17
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cn(CC4CCNCC4)nc23)ccn1
InChIKey: QZJHLQYMHQMSIQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.92, ALogP 5.03, HBA 6, HBD 2, PSA 67.66, QED 0.46
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: POBFYAMABWFWCO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: Compound IC50 values are determined in a fluorescent hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal. 10 uL of a dilution series of compound, starting from 20 uM highest concentration, dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 ug/mL or 0.64 ug/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 uL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 uL of 0.75 uM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 575.67, ALogP 2.52, HBA 11, HBD 1, PSA 117.13, QED 0.35
Compound (SMILES): Cc1cncc(Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)nc2)c1
InChIKey: NKTWSUGVJMPSNJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.45, ALogP 3.41, HBA 4, HBD 1, PSA 71.95, QED 0.76
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3)c(C)c2)ncn1
InChIKey: WEZBUZDHZHQDGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 4.92, HBA 5, HBD 3, PSA 88.17, QED 0.58
Compound (SMILES): CN(C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1
InChIKey: SOVIURHDFSQRNW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.41, ALogP 3.17, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccco1)B(O)O
InChIKey: VBMZPPMTJIKKJN-ROUUACIJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.27
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCOCC1
InChIKey: ZESOVNUUCXNPBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 3.74, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn(Cc5ccc(F)cc5)c4c3c2)ccn1
InChIKey: SBZWDKFEGYDKIU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.4, ALogP 4.54, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1ncnn1C
InChIKey: JYGFFBQCZNEPMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 3.52, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: NPWWCJQCZNQRMS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.48, ALogP 4.43, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: FXGIQTGYEVOOOM-CATZNBOOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.58, ALogP 4.5, HBA 6, HBD 2, PSA 127.64, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(F)ccc2c1-c1ccc(Cl)cc1
InChIKey: CWDRRLFHHJPBBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): c1ccc2c(NC3=NCC4(CN5CCC4CC5)N3)ncnc2c1
InChIKey: BYODFSOMIWWCOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 308.39, ALogP 1.47, HBA 6, HBD 2, PSA 65.44, QED 0.83
Compound (SMILES): CCCCC(NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NC(CCCC)C(=O)N1)C(N)=O
InChIKey: HHBSTFPFQYDMBO-FMIAHUORSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His/FLAG-tagged Leishmania infantum TryR dimerization assessed as dimer disruption after 1 hr by ELISA
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1490.85
Compound (SMILES): NC(N)=N/C(N)=N/Cc1ccc(Cl)c(Cl)c1
InChIKey: ZHZPKDJDPIALEI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 260.13, ALogP 1.08, HBA 1, HBD 3, PSA 102.78, QED 0.55
Compound (SMILES): Cn1cc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: MEXBEWINYIUCNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 525.61, ALogP 4.41, HBA 8, HBD 2, PSA 109.58, QED 0.4
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCN(S(=O)(=O)Cc2ccon2)[C@H]2CCC[C@H](N3CC[C@H](O)C3)[C@H]21
InChIKey: LKHLWYRFNPPXRF-GRSYGWAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 523.06, ALogP 1.9, HBA 7, HBD 1, PSA 107.19, QED 0.62
Compound (SMILES): Clc1ccc2[nH]cc(Cc3c[nH]c4ccc(Cl)cc34)c2c1
InChIKey: ZPDALSGUMJKPKN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.2, ALogP 5.55, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCC(O)CC5)n4)CCC3)cc2)cn1
InChIKey: JJVKVATVGFBOAC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 392.46, ALogP 2.54, HBA 8, HBD 2, PSA 114.19, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: QZXBOHMNZZYDLN-CZOGJILBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 3539.92
Compound (SMILES): CN(CCCCOc1ccc2c(c1)NC(=O)CC2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: WIJUWJDUUDINBR-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.51, ALogP 2.93, HBA 5, HBD 2, PSA 79.36, QED 0.58
Compound (SMILES): N=C(N)N1CCCC(Cc2cccc3occc23)C1
InChIKey: ZLIBCFZIBCZWNW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 257.34, ALogP 2.58, HBA 2, HBD 2, PSA 66.25, QED 0.64
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)c(OC)c1
InChIKey: NBHFSMDVEUUJJR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.6, ALogP 4.44, HBA 8, HBD 0, PSA 74.78, QED 0.34
Compound (SMILES): CCN(CC)Cc1cc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)ccc1O
InChIKey: WIYXGAMTYRQBPF-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 383.44, ALogP 3.87, HBA 6, HBD 1, PSA 68.23, QED 0.73
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cnccc1Cl
InChIKey: BJPUHOBDEBHQRV-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 329.83, ALogP 3.13, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cc12
InChIKey: NEDXWYOBFJNWEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 901.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 474.88, ALogP 4.1, HBA 5, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc([N+](=O)[O-])ccc3O)c(=O)c2c1
InChIKey: ZGWAKRLPJIOLFM-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 324.29, ALogP 3.47, HBA 6, HBD 1, PSA 105.94, QED 0.45
Compound (SMILES): COc1cc(C(C)(C)NC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UZPCCONBZIFGNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 532.07, ALogP 5.1, HBA 8, HBD 3, PSA 122.31, QED 0.31
Compound (SMILES): C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: JBSVGZAQOQVOEB-NWDGAFQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.67
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2cccnc2)CC1
InChIKey: ACMLGIFGCCVFKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.38, ALogP 3.69, HBA 5, HBD 0, PSA 62.04, QED 0.72
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2(F)F.Cl
InChIKey: QVCHNYDEKZMOOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.47, ALogP 4.14, HBA 6, HBD 0, PSA 64.16, QED 0.6
Compound (SMILES): NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1
InChIKey: QMSYRAZMYGWQJB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated recombinant human Nav1.5 expressed in HEK293 cells at holding potential of -150 mV by PatchXpress automated electrophysiology method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 313.28, ALogP 2.25, HBA 4, HBD 2, PSA 73.16, QED 0.91
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N(C)C)CCC[C@@H]21
InChIKey: HVPMKEHVMDXTBJ-JENIJYKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CCN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: OPEMWSXQLXWPSB-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 538.62, ALogP 4.66, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc2ccccc12
InChIKey: KOMBSQZUWFYWJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.06, ALogP 5.82, HBA 3, HBD 2, PSA 65.2, QED 0.3
Compound (SMILES): CNCCN1CCC(NCc2cccc(-c3ccccc3)c2)CC1
InChIKey: ZDCXQYXHINCUOB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.48, ALogP 3.13, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CNCc2ccccc2)[C@@H]1O)c1ccccc1Cl
InChIKey: ZYCCFHZVAKLNFX-GGPKGHCWSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 390.87, ALogP 1.35, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)C2CC2)CC1
InChIKey: VBHUQOMQBRRXMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.48, ALogP 2.11, HBA 8, HBD 1, PSA 108.62, QED 0.52
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(CO)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: UUTYXPOLCRZQSZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.58, ALogP 5.16, HBA 6, HBD 1, PSA 63.52, QED 0.45
Compound (SMILES): COC(=O)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: ZKLHAXAVCMWFHX-YFEIEMJMSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 435.48, ALogP 1.25, HBA 7, HBD 0, PSA 80.67, QED 0.4
Compound (SMILES): O=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)n1O
InChIKey: RPFQPAPSPUFVQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 223.14, ALogP -0.16, HBA 6, HBD 2, PSA 118.23, QED 0.4
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: IWEPJEXBCDPDQS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 269.75, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccc(F)c(Cl)c1
InChIKey: UAIBOHCHIXSQEP-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.95, ALogP 3.59, HBA 6, HBD 3, PSA 103.37, QED 0.49
Compound (SMILES): CC1(C(=O)N[C@@H]2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: HZDBEXIKODAUAJ-TZIWHRDSSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay A: Btk enzyme activity is measured using the IMAP (immobilized metal ion affinity-based fluorescence polarization) assay as outlined below. Btk enzyme (His-Btk (Millipore catalog #14-552), is diluted to 0.4 U/mL in KR buffer (10 mM Tris-HCl, 10 mM MgCl2, 0.01% Tween-20, 0.05% NaN3, 1 mM DTT, 2 mM MnCl2, pH 7.2).Serial dilution log 10 from 2 mM to 63.2 nM of test compounds are made in 100% DMSO. The dilutions in DMSO are then diluted 50-fold in KR-buffer. Final compound concentration range in the assay from 10 μM to 0.316 nM. 5 μL/well of test compound in KR buffer (final DMSO concentration in the assay is 1%) is mixed with 5 μl/well of 0.4 U/mL Btk enzyme (final concentration in the assay is 0.1 U/mL). Test compounds and Btk enzyme are pre-incubated 60 minutes at room temperature, before adding 5 μL/well of 200 nM Fluorescin labeled substrate peptide (Blk/Lyntide substrate, e.g. #R7188/#R7233, Molecular Devices) in KR-buffer. Final peptide substrate concentration in assay is 50 nM. The kinase assay is started by adding 5 μL/well of 20 μM ATP in KR-buffer (final ATP concentration is 5 μM ATP, Km ATP in Btk IMAP assay). Following incubation for 2 h at room temperature the enzyme reaction is stopped by adding 40 μL/well IMAP Progressive Binding Solution (according to suppliers (Molecular Devices) protocol using 75% 1× buffer A and 25% 1x buffer B with 1:600 Progressive Binding Solution). After 60 min incubation at room temperature in the dark the FP signal is read. Fluorescence at 535 nm is measured using parallel and perpendicular filters to determine differences in rotation due to binding of the phosphorylated substrate peptide to the beads. Values are calculated as percentage of the difference in readout (ΔmPi) of the controls with and without ATP. EC50 values are determined by curve fitting of the experimental results using Activity Base.
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 593.61, ALogP 4.82, HBA 8, HBD 3, PSA 136.53, QED 0.29
Compound (SMILES): C=C(C)C1Cc2c(O)c(C(CC(C)C)c3c(O)c4c(c(C(C)=O)c3O)OC(C(=C)C)C4)c(O)c(C(C)=O)c2O1
InChIKey: FAOJHQIMOPCHII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.62, ALogP 5.85, HBA 8, HBD 4, PSA 133.52, QED 0.24
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CC2)c(=O)c2ccccc21
InChIKey: VOMLCGJTCUTBOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 743.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.4, ALogP 1.63, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(Cl)cc4)c3c(=O)n12
InChIKey: GYRCGIBEVYGNAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 607.07, ALogP 4.3, HBA 11, HBD 1, PSA 151.54, QED 0.28
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccc(I)cc2)CC1
InChIKey: ZJAXDNQQFMPNAV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.38, ALogP 4.57, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cnn(Cc3ccccc3)c2)COc2ccccc21
InChIKey: DTHGKYMYOHZWJQ-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.42, ALogP 2.09, HBA 5, HBD 1, PSA 76.46, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: RYZPGOBSXANNKH-RNIAWFEPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 6445 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccccc1
InChIKey: UQKBJBGSERPCAE-PIVNMMCNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 575.62, ALogP 4.4, HBA 6, HBD 2, PSA 119.55, QED 0.31