lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(CNS(=O)(=O)c2ccccc2)occ1O
InChIKey: WJIWILHCZWAPQV-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.29, ALogP 0.82, HBA 5, HBD 2, PSA 96.61, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: KENGSUDQUORMPW-RFAWQRTRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 585.7, ALogP 6.39, HBA 8, HBD 0, PSA 83.53, QED 0.07
Compound (SMILES): Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VXHGBHSUUSEDGS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.89, ALogP 2.13, HBA 7, HBD 1, PSA 91.53, QED 0.53
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: YOCHWMLSHMATRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: WGZHCVMUAKFOIG-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): COC(=O)Nc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIKey: WFKGXYJYRVHFRO-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 373.8, ALogP 3.32, HBA 6, HBD 3, PSA 109, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OCRYOIOCRYLNFJ-GSDHBNRESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of 26S proteasome beta 5 subunit (unknown origin) by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 509.65, ALogP 3.78, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NFFOKCXZBXSOOO-BWVPCNNJSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 3197.61
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(P(C)(=O)O)c2)o1
InChIKey: FKPYKQOAWVRRMM-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.47, ALogP 2.32, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(CN)CCC2)c1
InChIKey: FDCMEPRGSNNHNX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSFKRKA peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 360.38, ALogP 4.33, HBA 3, HBD 2, PSA 67.59, QED 0.73
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)n1CC(=O)O
InChIKey: JXGFINYBBJLOJI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.51, ALogP 4.71, HBA 4, HBD 2, PSA 92.42, QED 0.55
Compound (SMILES): CCOP(=O)(O)CCCN[C@@H](Cn1c(=O)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: PSCZZTOPXKLODS-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 803.71, ALogP 6.4, HBA 10, HBD 2, PSA 122.18, QED 0.08
Compound (SMILES): O=c1oc2ccccc2c2nn(Cc3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)cc12
InChIKey: WWIIOHAGGDTVTJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (unknown origin) incubated for 10 mins
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 446.68, ALogP 4.73, HBA 7, HBD 0, PSA 78.74, QED 0.37
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)c(-c4cnn(CCN5CCOCC5)c4)cc3n2C)cc1
InChIKey: HPDYVTZLTDMNLY-JOCHJYFZSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 656.21, ALogP 4.24, HBA 10, HBD 1, PSA 124.76, QED 0.24
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: QBRLQHMQCXXKJI-GNKBHMEESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 684.62, ALogP 3.16, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): C[C@](O)(Cn1ccc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: SHLFTFBGBBMPNR-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 371.8, ALogP 3.7, HBA 4, HBD 2, PSA 78.05, QED 0.73
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NC1(C(F)(F)F)CCCC1
InChIKey: FFDZWPUTQOBOTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 618.49, ALogP 6.93, HBA 6, HBD 2, PSA 87.97, QED 0.25
Compound (SMILES): Cc1nnc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)o1
InChIKey: RPFRKCVXNUCBIT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AFHUURALZPGBOL-YIPNQBBMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 676.78, ALogP -1.07, HBA 7, HBD 10, PSA 280.27, QED 0.04
Compound (SMILES): CCN(CC)Cc1cc2cc(c1O)Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: XJBJIWASMVFSOF-SZAHLOSFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 693.88, ALogP 7.7, HBA 9, HBD 1, PSA 76.1, QED 0.21
Compound (SMILES): O=C(CCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO
InChIKey: UBOGVKUFJVSYIU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus infected Sf6 insect cells using tertbutyloxycarbonyl (Boc)-(Ac)-Lys-7-amino-4-methylcoumarin as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.35, ALogP 0.14, HBA 5, HBD 5, PSA 119.56, QED 0.17
Compound (SMILES): N#CCC(=O)Nc1ccn(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: ZZHVSXAXUYZGQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.13, ALogP 3.03, HBA 4, HBD 1, PSA 70.71, QED 0.95
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12
InChIKey: XNXQMKGGFGDFEC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in LPS-stimulated TNFalpha secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by Alpha screen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.46, ALogP 3.23, HBA 3, HBD 2, PSA 93.02, QED 0.74
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#CC3(N)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: MOTPIMZRDHMLFU-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.48, ALogP -0.18, HBA 7, HBD 3, PSA 134.73, QED 0.34
Compound (SMILES): Cc1nnn(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)c1C
InChIKey: DHJOUSQCTTXASM-NSHDSACASA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.37, ALogP 2.33, HBA 6, HBD 1, PSA 97.19, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCN(C(C)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ORBNRGKXEMZWOU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.4, ALogP 1.23, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ncnc(OCCO)c1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: FLIPFJKRZXGNFY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of radioligand from ETB receptor in human placenta cell membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.86, ALogP 3.99, HBA 6, HBD 2, PSA 101.41, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2F)s1
InChIKey: BIRXGLNJESDGTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 364.8, ALogP 5.99, HBA 2, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)cc1
InChIKey: QABNFVLDHYFJJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 437.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 432.49, ALogP 2.21, HBA 9, HBD 3, PSA 136.77, QED 0.4
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: FWZVIJITEDDOMU-YYTVJKPMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 878.01, ALogP -3.09, HBA 12, HBD 13, PSA 360.42, QED 0.02
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: UULHOJNKPYCLSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 596.11, ALogP 6.96, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1cccc(F)c1
InChIKey: LWBCCENYDJMKRN-XYOKQWHBSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 382.43, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3F)sc2n1
InChIKey: GVKYPTCJVOSRQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.52, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc(Cl)cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KPDNFDCZIGGANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 4306.5 nM (pChEMBL 5.369999885559082)
Descriptors: MW 489.97, ALogP 2.64, HBA 9, HBD 2, PSA 149.51, QED 0.3
Compound (SMILES): COc1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1
InChIKey: CEXFDKMEHLRHSQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 444.55, ALogP 3.31, HBA 6, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(C)nn(-c3ccc(CN)cc3)c2C)cc1
InChIKey: SPTCEOOBTAIXFR-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 291.4, ALogP 3.92, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): N#Cc1ccc(NC(=O)N2CC[C@@H]3CN(C#N)C[C@@H]32)c(F)c1
InChIKey: QLSFKZAGQZHUKY-RISCZKNCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.31, ALogP 1.72, HBA 4, HBD 1, PSA 83.16, QED 0.8
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2c(F)cccc12
InChIKey: YXJNVFDRPMWEMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): CCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: GKAVVSYHDDVTLT-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 448.63, ALogP 4.62, HBA 4, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(C(F)(F)F)s3)c1=O)COC2
InChIKey: YKKNSWFHWUDEDC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.34, ALogP 0.92, HBA 8, HBD 3, PSA 130.75, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: BREUYUKUCJKBIV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.33, ALogP 1.76, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: KGQWUBRADCZADK-ZQWQDMLBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 819.96, ALogP 6.77, HBA 9, HBD 5, PSA 195.9, QED 0.09
Compound (SMILES): c1cc(-c2ccncc2)c2cc[nH]c2c1
InChIKey: TUXUXBUGFPLVLM-UHFFFAOYSA-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 by HTRF method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Br)cc21)c1ccc2ccccc2c1
InChIKey: BUJXBVBCJPCOGF-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.21, ALogP 4.39, HBA 4, HBD 0, PSA 52.21, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(O)(c2ccccc2)C3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: KVDXYOXQVATLLQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.52, ALogP 2.41, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(F)cc3F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: AGBCMUTZOLXZNP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.45, ALogP 1.99, HBA 6, HBD 1, PSA 87.12, QED 0.67
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OAGFMYNXEMDIGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant full length human carbonic anhydrase-2 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 386.47, ALogP 2.1, HBA 4, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QQVDFMQGDWONCM-RCCKNPSSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 378.39, ALogP 1.47, HBA 6, HBD 3, PSA 130.72, QED 0.4
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)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: XADHZGACMQLWMK-YLFKDTNTSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1580.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(-c4cnn5c4CNCC5)cc3)sc2n1
InChIKey: ZBQMCHDZBBWHKL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.55, ALogP 3.13, HBA 7, HBD 3, PSA 97.86, QED 0.45
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21
InChIKey: PCXKTPCUDYZJQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: TR-FRET Assay: Table 1: Briefly, 20 μL aliquots of a 1.5× stock of ASK1, STK Substrate 3 and Assay Buffer were distributed in the wells of a white 384 well Optiplate, prior to addition of 0.3 μL of a 100× compound stock in DMSO, or DMSO alone in Blank and 100% Activity Controls. After a 10 minute pre-incubation, ASK1 protein kinase activity was initiated by addition of 10 μL of 300 μM ATP. After 5 hours, the kinase activity was quenched by addition of 30 μL of CisBio Kit 62ST3PEJ components: 0.5 μM of Streptavidin XL665; and 100×STK Antibody-Eu Cryptate; in Detection Buffer containing sufficient EDTA to chelate Mg2+ in the assay buffer. The plates were read after 65 minutes in an Envision Plate reader, with the following components and settings: Top Mirror, Lance Delfia Dual (662); UV Ex Filter, 320 nm (111); Emission Filter for donor, 615 nm (203); Emission Filter for Acceptor; 665 nM (205); and 100 usec delay, with 665/615 ratio output.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.26, ALogP 3.53, HBA 6, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIKey: VMXLGWMKRLTPMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 615.49, ALogP 6.01, HBA 7, HBD 1, PSA 93.01, QED 0.25
Compound (SMILES): CC1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: DDEGJXNGHIGTRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant full length human carbonic anhydrase-2 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 282.37, ALogP 1.21, HBA 3, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCCN(C)CCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: UBKZGMKMXJGWSA-FMQUCBEESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) in MDCK-MDR1 assessed as inhibtion of hoechst 33342 transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](F)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: QHGKCIGKBHWFKM-WLDRUBBVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells in presence of digitonin by IFN reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CCC(N)CC4)c4ccccc43)CC2)CC1
InChIKey: QGUZGYQHAUOCCK-WZJNIGMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 436.69, ALogP 5.42, HBA 4, HBD 1, PSA 37.43, QED 0.68
Compound (SMILES): O[C@@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: QUTNWXFWWQHIQE-XZJROXQQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 294.31, ALogP 2.13, HBA 6, HBD 1, PSA 76.97, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: JEBHEQAGJNWHLB-OOUDVJKPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Ac-QRSRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 3722.25
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN)CC2)n1
InChIKey: RMDPHBMJWCHFPQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 553.6, ALogP 0.4, HBA 12, HBD 1, PSA 144.83, QED 0.41
Compound (SMILES): Nc1nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc(OCC2CCCCC2)c1N=O
InChIKey: BOCJDTQHHGUTIM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.52, ALogP 2.43, HBA 10, HBD 4, PSA 168.89, QED 0.4
Compound (SMILES): COCC(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: BNKMAJNPAKLWPN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.44, ALogP 2.19, HBA 7, HBD 1, PSA 97.52, QED 0.64
Compound (SMILES): C=Cc1onc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIKey: ZQNRUUVTMQPTKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.35, ALogP 4.67, HBA 4, HBD 0, PSA 44.49, QED 0.69
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(F)c1.Cl
InChIKey: DKWRTDSZAKEHNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3494 nM (pChEMBL 5.460000038146973)
Descriptors: MW 421.56, ALogP 5.33, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CCOc1c(Cl)cc(-c2c[nH]c(-c3ccc(C(=O)O)cc3)n2)cc1Cl
InChIKey: LMKDPHVIITXSQW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.23, ALogP 5.15, HBA 3, HBD 2, PSA 75.21, QED 0.65
Compound (SMILES): Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1
InChIKey: PKZOIWHEQLERMA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate addition measured after 40 mins by alphascreen assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.53, ALogP 3.45, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): Cc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.[Br-]
InChIKey: CXJRGZPCHRZTSO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 470.63, ALogP 5.02, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(N)[nH]1)cn2S(=O)(=O)c1cccc(F)c1.Cl
InChIKey: RNLYMPHHJGSQOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.41, ALogP 3, HBA 6, HBD 2, PSA 103, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1
InChIKey: GAKSHNAOHQIPHD-GOSISDBHSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.63, ALogP 3.76, HBA 6, HBD 2, PSA 80.81, QED 0.68
Compound (SMILES): CN(C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: LXQFHCYXGDMSPI-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) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.72, ALogP 3.53, HBA 8, HBD 1, PSA 94.66, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(C3CC3)n2)cc1
InChIKey: WAEPYKPAYATIQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): CCCC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: HEWBJUZWTAYGRE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 282.39, ALogP 3.09, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COc1ccc(C2C=C(c3cccc4ccccc34)Nc3nncn32)cc1
InChIKey: IWLZFMVSYDNNEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Ache using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.41, ALogP 4.5, HBA 5, HBD 1, PSA 51.97, QED 0.59
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc2)nc2ccccc21
InChIKey: CWHFIIXRJARLHX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 970.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.95, ALogP 6.15, HBA 4, HBD 2, PSA 68.18, QED 0.36
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3cc(C(=O)NCc4cnc[nH]c4=O)c4cnn(C(C)C)c4c3)cn2)CC1
InChIKey: GZBGJLVMYXSKIC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.22, HBA 8, HBD 2, PSA 112.04, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)NC1CCCCC1
InChIKey: DMCOZKPSGFKLHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 4.84, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): Cc1nc(N)c2ncn(C3CN(C(=O)c4cc(CC5CCN(C6CCCCCC6)CC5)n(C)n4)C3)c2n1
InChIKey: QIJVISXVDBWWRZ-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 120 mins in presence of 20 uM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.67, ALogP 3.12, HBA 9, HBD 1, PSA 110.99, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3c(=O)ccoc3c2)ccc1NC(=O)c1ccc(N(C)C)cc1
InChIKey: MGFZBTWBAHJPEP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 4206 nM (pChEMBL 5.380000114440918)
Descriptors: MW 471.51, ALogP 4.44, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BOGJVSLMJJJHFM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1724.6 nM (pChEMBL 5.760000228881836)
Descriptors: MW 454.62, ALogP 5.24, HBA 6, HBD 0, PSA 43.18, QED 0.29
Compound (SMILES): COc1ccccc1-c1nnc(SCCCN2CCC3(CC2)CCN(c2ccccc2OC)CC3)n1C
InChIKey: CVFSBPUUIKGUIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 521.73, ALogP 5.36, HBA 8, HBD 0, PSA 55.65, QED 0.28
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C
InChIKey: WAFXLEVXZKWOPT-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 768.79, ALogP 4.46, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@](C)(O)C2)cn1
InChIKey: KOVZHJDLYJLAAG-KSMLVUNXSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.4, ALogP 2.96, HBA 5, HBD 3, PSA 96.37, QED 0.79
Compound (SMILES): O=C(O)CCCCCCCCCNn1nnc2ccccc21
InChIKey: ZJHPZJHYOWTCSU-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate preincubated with NADPH for 30 mins followed by substrate addition and measured after 10 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.39, ALogP 3.18, HBA 5, HBD 2, PSA 80.04, QED 0.62
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)OC)c(=O)n2C
InChIKey: VPIBPNDQIJRYHF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.52, ALogP 0.82, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4ccccc4o3)c3c(N)ncnc32)C1
InChIKey: RVDPIUBBAZZMPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 389.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 373.42, ALogP 3.39, HBA 6, HBD 1, PSA 90.18, QED 0.56
Compound (SMILES): C[C@@]12COc3ccc(-c4ccccc4)cc3[C@@H]1CCN2
InChIKey: KHEBXGFMXNWBCP-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCNCC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OXHWRMJOSNXWHZ-PZBRIFFYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 667.84, ALogP 2.29, HBA 9, HBD 6, PSA 160.82, QED 0.21
Compound (SMILES): COCOc1ccc2c(c1OCOC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NPWPMBBGPVNIJD-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 355.43, ALogP 3.4, HBA 5, HBD 0, PSA 40.16, QED 0.74
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N(C)C
InChIKey: UJGRDBHRKZTRRJ-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.46, ALogP 1.83, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccccn3)c2c1
InChIKey: BXULTAVLHMMZTJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged full length human TrkA expressed in U2OS cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition and measured by chemiluminescence method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OC)cc3)=NC21
InChIKey: LROKOVKTZKIJLR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.5, ALogP 3.02, HBA 5, HBD 1, PSA 66.29, QED 0.73