lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AFKJOTFKRGZSHP-NRVYVHGTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 840.99, ALogP -1.39, HBA 9, HBD 10, PSA 289.83, QED 0.07
Compound (SMILES): Cc1cccc(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: IGXJDTXWRZUDMH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.36, ALogP 3.9, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: RKKHGUZSFXKPLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 318.46, ALogP 3.85, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2c(=O)c3cc4c(=O)n(Cc5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: FGKGBXOTDLKUOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 639.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 554.56, ALogP -0.7, HBA 10, HBD 2, PSA 198.46, QED 0.27
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: AUUZIEHJJBQQIG-VNYTWHDVSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.95, ALogP 2.15, HBA 5, HBD 1, PSA 73.32, QED 0.79
Compound (SMILES): O=C(Nc1nccn2cc(-c3ccccc3)nc12)c1ccccc1
InChIKey: ZBZLIMXLZLGHSQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 314.35, ALogP 3.65, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): CC(C)C(=O)c1ccc(OCc2ccc(CNC(=O)c3cn(C)cn3)cc2)c(C(F)(F)F)c1O
InChIKey: RYINQFMHVVYWNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.47, ALogP 4.49, HBA 6, HBD 2, PSA 93.45, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)c(-c2nc3ccnc(Nc4cc(N)ncn4)c3[nH]2)c(Cl)c1
InChIKey: SMHNRWYUXYBKCG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.23, ALogP 3.92, HBA 7, HBD 3, PSA 129.19, QED 0.48
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)n2n1
InChIKey: WCXPUTJZKXHALD-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 2.28, HBA 6, HBD 3, PSA 99.75, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(I)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JJAWOYXUCMECPB-PMDSDZCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 555.41, ALogP 3.82, HBA 5, HBD 2, PSA 70, QED 0.45
Compound (SMILES): CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LIYLICKKTYEDQP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.26, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCCCC1
InChIKey: SWPGMAMLXBDJQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B 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 341.26, ALogP 4.74, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CCCCC(=O)OCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JMDDPPFHZMIMII-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.56, ALogP 6.01, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(Cc2ccccc2)CC1
InChIKey: NGNHIFNAYXAKDP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.48, ALogP 2.86, HBA 9, HBD 1, PSA 113.22, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PQCXEFURFXSKIG-UTLBBGHISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1743.06
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@@H]3CN([C@H]4CCc5cccc(F)c54)C[C@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-AYRHNUGRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WDFOQWYGTLNGLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation of S6 at ser235/236 residues after 1 hr by in-cell Western method
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.41, ALogP -0.11, HBA 10, HBD 1, PSA 115.41, QED 0.8
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1CCNCC21
InChIKey: BSZHBKNJHFKROD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 543.09, ALogP 4.31, HBA 9, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)NCCN2CCOCC2)cc1Cl
InChIKey: GIWMAITYUJGWGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 G122S mutant expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 329.85, ALogP 1.97, HBA 4, HBD 2, PSA 45.76, QED 0.81
Compound (SMILES): N#Cc1ccnc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)c1
InChIKey: MWEQLWHNRFPCEW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.23, ALogP 4.94, HBA 5, HBD 2, PSA 90.28, QED 0.52
Compound (SMILES): O=C(O)CCn1c(=O)oc2cc(Cl)c(Cl)cc21
InChIKey: MIGAKMWKMLYGJX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of GST-tagged recombinant human KMO
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 276.07, ALogP 2.38, HBA 4, HBD 1, PSA 72.44, QED 0.93
Compound (SMILES): Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: FXDNMIHYFCBOCB-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length recombinant human ESR1 expressed in insect cells by radiometric assay
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.48, ALogP 6.04, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: BGMKYXXBLIPWNR-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 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 3371 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.48, ALogP 5.54, HBA 3, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCCSc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: WPZMNBVWWODJJH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of APMA-activated recombinant human MMP-8 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.55, ALogP 2.9, HBA 8, HBD 3, PSA 125.65, QED 0.26
Compound (SMILES): C1=C2CN3CCCC/C=C\CC[C@@H]4CN(CCCC/C=C\CC[C@H]1C3)CC[C@@H]24
InChIKey: UOAQLFVPXKOHCQ-ZUCXHZAFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s constitutive proteasome beta5 chymotrypsin-like activity in human erythrocytes using Suc-Leu-Leu-ValTyr-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.64, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=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: VFYKXEFKIXTSJK-KOQOBOHUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b 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 1024.19
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: IVUIBIRRERFFHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 2, PSA 65.2, QED 0.38
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)N=C(c2ccccc2)c2ccccc21
InChIKey: DEAWOLVGKIRLSP-PMERELPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 701.89, ALogP 5.5, HBA 8, HBD 3, PSA 150.25, QED 0.1
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: DNTVVJQBGDJUBK-AOMKIAJQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 595.66, ALogP 4.69, HBA 10, HBD 1, PSA 100.88, QED 0.32
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccncc2)C3=O)ccc2c1COC2=O
InChIKey: RSXZHMMKTWSARQ-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch electrophysiology method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 421.5, ALogP 2.61, HBA 6, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(S(=O)(=O)C(C)C)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: XKXMRRYYHPXESS-VPUSJEBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 590.72, ALogP 2.72, HBA 8, HBD 3, PSA 155, QED 0.25
Compound (SMILES): Clc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1NC1CCOCC1
InChIKey: PMHIYAASFGVALV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.34, ALogP 5.25, HBA 5, HBD 1, PSA 51.45, QED 0.62
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XAQPCKKFCKSQOW-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of NK2 receptor (unknown origin) by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.73, ALogP 6.84, HBA 4, HBD 1, PSA 48.47, QED 0.28
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3C(F)(F)F)cc12
InChIKey: QNRBMZWXRVJBNI-SANMLTNESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.51, ALogP 6.76, HBA 4, HBD 3, PSA 73.83, QED 0.25
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: HGDUOYYDKBPRCV-TUIFFPIZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 559.49, ALogP 3.64, HBA 6, HBD 1, PSA 105.15, QED 0.46
Compound (SMILES): Cl.Oc1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
InChIKey: GICLKKSOUGGIQU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 321.38, ALogP 5.91, HBA 2, HBD 1, PSA 33.12, QED 0.39
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(C)C1
InChIKey: XZWGYKLDGLRDDW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.3, ALogP 1.43, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA gamma2beta3alpha1-beta3alpha6 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
InChIKey: GZBULYAKSCNNPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human N-terminal GST-tagged PRMT1 (2 to end residues) expressed in baculovirus infected Sf9 cell expression system using histone H4 as substrate in presence of [3H]-SAM after 60 mins by chemiluminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: JTIFCACVBIMKLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma32P]ATP by top-count liquid scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 335.37, ALogP 2.17, HBA 5, HBD 3, PSA 101.52, QED 0.6
Compound (SMILES): CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIKey: YLJNGHKLWZPDSX-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.38, ALogP 1.78, HBA 5, HBD 2, PSA 103.54, QED 0.83
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)NC4CC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: GSHANZSQZQPMDO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (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 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/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 μL. 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 μL of 0.75 μM 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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.69, ALogP 5.39, HBA 7, HBD 1, PSA 65.77, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C
InChIKey: LNYXAHOQVJSZRC-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-CD3/anti-CD28-mediated IFNgamma production preincubated for 1 hr followed by anti-CD3/anti-CD28 activation measured after overnight incubation by AlphaLisa assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.49, ALogP 3.02, HBA 7, HBD 2, PSA 117.06, QED 0.58
Compound (SMILES): Nc1ccc(-c2c[nH]c3ncc(-c4ccc(O)cc4)cc23)cc1
InChIKey: FKVVLDSZZBRLMW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 4.18, HBA 3, HBD 3, PSA 74.93, QED 0.49
Compound (SMILES): C[N+](C)(C)CCc1cccc(O)c1.O=C[O-]
InChIKey: ITXDQFVXFTUZPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 180.27, ALogP 1.64, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CNc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: NMFMLTFZEUDACF-VOTSOKGWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 578.5, ALogP 3.9, HBA 8, HBD 1, PSA 103.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2ccncc2)cc1
InChIKey: HYSTZAIQWMFUFP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 517.59, ALogP 3.99, HBA 8, HBD 2, PSA 141.06, QED 0.33
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: ZBPQDEQSQUZYHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.58, ALogP 5.07, HBA 6, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIKey: NSWIXDKIQHYGRE-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 407.83, ALogP 2.18, HBA 9, HBD 3, PSA 151.19, QED 0.47
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCc1ccncc1)[C@H]1CCCc3cccnc31)C2
InChIKey: ALNLTEGQXKHFSE-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): COCCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: MWGLFDPAWCGVCN-HNNXBMFYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) by cell free assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.42, ALogP 2.37, HBA 5, HBD 2, PSA 59.64, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[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: GJZYSYVYSQPWKN-CSRLDJSBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b 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 976.19, ALogP -2.25, HBA 13, HBD 10, PSA 353.28, QED 0.07
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H]1O
InChIKey: QHRWVXZCSCFZGP-QDEZUTFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.88, ALogP 0.77, HBA 11, HBD 3, PSA 131.62, QED 0.39
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1ccccc1-c1ccccc1
InChIKey: DBHPVKNFKBKJCE-MRXNPFEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Partial agonist activity at human beta2-AR expressed in CHOK1 cells assessed as inhibition of cimaterol-induced CRE-SPAP production after 5 hrs
Measurement: Kd = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 299.41, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Br)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FWWQASVOENYRCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 558.89, ALogP 5.03, HBA 3, HBD 1, PSA 100.48, QED 0.36
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1ccccc1
InChIKey: AVYVHIKSFXVDBG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIP1 in mouse L929 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 6 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 221.3, ALogP 2.84, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)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: ZHTTYHJAFCQYBD-XHPANXIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 838.77, ALogP 2.24, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NRDMBIXJSQRGSD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 576.54, ALogP 3.44, HBA 11, HBD 1, PSA 186.86, QED 0.09
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CC[C@H](O)CC2)cc1F
InChIKey: RVDMLRAYMNKJCP-XYPYZODXSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: XRIVHXPJBXAZDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.51, ALogP 2.86, HBA 7, HBD 2, PSA 86.1, QED 0.44
Compound (SMILES): CC(NCc1nccn1C)c1cccc(O)c1
InChIKey: IJTZJUYZQSNGMO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in HEK293T cells coexpressing Gi assessed as Gi-mediated inhibition of cAMP production incubated for 15 mins followed by Gs activator isoproterenol addition measured after 15 mins by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 231.3, ALogP 1.98, HBA 4, HBD 2, PSA 50.08, QED 0.85
Compound (SMILES): CCCN1CCN(c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: RKJGOTQLYDWXJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 287.36, ALogP 1.77, HBA 4, HBD 2, PSA 59.57, QED 0.9
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCCO2)cc1F
InChIKey: NHSFBZYDYMUCPM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 405.9, ALogP 3.72, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CCn1nc(-c2nccc3ccccc23)cc1-c1cccnn1
InChIKey: KNOMLKVSFHACRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B 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 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: JGUGXIKVXQITCF-NQDQSAFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1035.21
Compound (SMILES): CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: JBOWGDDXNMVXGT-HXUWFJFHSA-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 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 503.53, ALogP 5.88, HBA 6, HBD 3, PSA 105.24, QED 0.39
Compound (SMILES): C=CCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: GSYHQGDRZFDPGP-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assays: Receptor binding assays were performed by the Psychoactive Drug Screening Program (PDSP) at Chapel Hill, N.C. The assay protocol book can be accessed free of charge at: website pdsp.med.unc.edu/PDSP %20Protocols %20II %202013-03-28.pdf, which is incorporated by reference in it's entirety for all purposes. Briefly, Sig1Rs and Sig2Rs were sourced from homogenates of Guinea pig brains and rat livers, respectively. Assessment of Sig1R binding affinity was determined via competition binding assays with the radioligand [3H]-(+)-pentazocine. Sig2R binding affinity was determined through competition binding assays using the radioligand [3H]-ditolylguanidine in the presence of (+)-pentazocine to block Sig1R binding sites. For primary binding results, non-specific binding in the presence of 10 mM is set as 100% inhibition; total binding in the absence of haloperidol is set to 0% inhibition. The radioactivity in the presence of the test compound is calculated with the following equation and expressed as a percent inhibition: % inhibition=(sample CPM non-specific CPM)/Total CPM−non-specific CPM)×100. The normalization process is carried out in Prism or Excel. To determine secondary binding results, CPM/well are pooled and fitted to a three parameter logistic function for competition binding in Prism v 5.0 to determine IC50 values, which are converted to Ki according to the Cheng-Prusoff equation.
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.55, ALogP 4.57, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: CNJFJOJOMZLMDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 370.77, ALogP 2.54, HBA 5, HBD 3, PSA 144.43, QED 0.56
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3cccc(F)c3)cc2)sc1S(N)(=O)=O
InChIKey: LOIGRGFOMRMZPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 419.5, ALogP 3.11, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: PHTNPGCZALDYLD-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 658.56, ALogP 5.74, HBA 8, HBD 1, PSA 103.37, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Br)c1
InChIKey: DGTALGHHHYIQLW-MUEKUWCCSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using (Z)-LLE-bNA as substrate by fluorometric method
Measurement: IC50 = 22740 nM (pChEMBL 4.639999866485596)
Descriptors: MW 635.55, ALogP 6.54, HBA 3, HBD 4, PSA 82.26, QED 0.19
Compound (SMILES): Cc1cccc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)n1
InChIKey: UAVJSXMOVRPUER-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1F
InChIKey: OAXYYUPBCKQHBM-HZMBPMFUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 248.3, ALogP 2.36, HBA 3, HBD 1, PSA 47.26, QED 0.83
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3ccccc3Cl)c12
InChIKey: KONHITYNWAGQQI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 9271 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.69, ALogP 3.75, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CC(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: IVBJEKPPONEYNF-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.53, ALogP 4.63, HBA 4, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: XPJGDAJASRRBFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 618.73, ALogP 5.77, HBA 9, HBD 2, PSA 119.7, QED 0.14
Compound (SMILES): COc1cccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(Cl)c3n2)N4)c1
InChIKey: QUTCDOJKEIYLAL-ZPRFHTKYSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 617.11, ALogP 4.52, HBA 10, HBD 2, PSA 113.69, QED 0.32
Compound (SMILES): Cn1nc(-c2cnc(N)c(C#N)n2)nc1C1(c2ccccc2)CC1
InChIKey: MAYFRZAZSIFNCB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 317.36, ALogP 1.81, HBA 7, HBD 1, PSA 106.3, QED 0.79
Compound (SMILES): C[C@H](Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O
InChIKey: HMPJUJWJRZHLGY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin) assessed as thermodynamic dissociation constant by SPR assay
Measurement: Kd = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 429.47, ALogP 5.36, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): c1ncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: DIAAFQKNKRLFEO-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): Cc1ccncc1CCCNCc1ccc2ccc(N)nc2c1
InChIKey: DURWIDBNTFVYBY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.41, ALogP 3.24, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): CN(C)c1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIKey: AHHGVSZRWGXENV-MFKMUULPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 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 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.39, ALogP 1.43, HBA 8, HBD 2, PSA 122.09, QED 0.76
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NC1CC1
InChIKey: DPTXBAFJWGRQCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.58, ALogP 3.76, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: MHCDDXAEFSSFCT-XLOJCVSZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons treated at 30 mins post intoxication by Western blot method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 709.42, ALogP 8.16, HBA 8, HBD 3, PSA 115.57, QED 0.14
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(NC(=N)N)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: SVWRACUPENKEAF-ZOCRTVNTSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using Suc(OMe)-AAPV-MCA as substrate after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1547.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)cc1
InChIKey: MUGQYYFPFUTADE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.51, ALogP 5.42, HBA 4, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCCC2)c1
InChIKey: LCIRCKNBEUORRZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2139 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.51, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BLOLQGRGPZTRLZ-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 585.77, ALogP 1.64, HBA 8, HBD 4, PSA 122.57, QED 0.33
Compound (SMILES): CC1(C)OCCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C1=O
InChIKey: SAKNYPNGZWVPOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.84, ALogP 2.65, HBA 7, HBD 1, PSA 109.54, QED 0.71
Compound (SMILES): CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YELPLVUUDHOICI-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.44, ALogP 2.48, HBA 6, HBD 2, PSA 99.83, QED 0.68
Compound (SMILES): COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
InChIKey: VAOKFJZCNXIHTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 28130 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.36, ALogP 3.24, HBA 3, HBD 3, PSA 66.37, QED 0.42
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN)c3)c(=O)n12
InChIKey: LWHUTTJNXJBIGQ-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.55, ALogP 3.14, HBA 9, HBD 3, PSA 135.12, QED 0.41
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncco3)ccc12
InChIKey: UHRYRVKAPATKIV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 509.95, ALogP 6.16, HBA 6, HBD 1, PSA 94.32, QED 0.29