lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)C3CN(c4cccc(Cl)c4)N(c4cccc(Cl)c4)C3=O)ccc21
InChIKey: JRSHDHPPQLAYJD-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA C115D mutant at 50 uM using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis relative to control
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.32, ALogP 3.9, HBA 5, HBD 2, PSA 98.82, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2(NC(=O)NCCc3c[nH]c4ccccc34)CCCCC2)cc1
InChIKey: OBEJWTNKTKWWCQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.62, ALogP 5.65, HBA 2, HBD 4, PSA 86.02, QED 0.38
Compound (SMILES): C[C@H]1CN(C2CCN(c3nccs3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: AYGLGLRGHDAXGU-KXBFYZLASA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.97, ALogP 4.1, HBA 5, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: ZGMXUPVWRQVUKG-ONTXGEKHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human wild type alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at 1:3 ratio of protein by two electrode voltage-clamp assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2441.76
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncnc5c4C(=O)CCN5)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: ZKGZTDISFHHJHP-DFXFOWLGSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 2824 nM (pChEMBL 5.550000190734863)
Descriptors: MW 513.4, ALogP 2.52, HBA 9, HBD 5, PSA 146.28, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): Cc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)cc1.Cl
InChIKey: AKUMVIRWAHUKNC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 304.39, ALogP 4.8, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NCc1ccncc1)C(C)(C)C
InChIKey: RJAOPOAMWKKUQI-WPFOTENUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.73, ALogP 3.51, HBA 7, HBD 3, PSA 146.8, QED 0.32
Compound (SMILES): OC[C@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: OYVBBBNYTNSCKF-NRFANRHFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: QGHJWYKLICRVHS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 370.38, ALogP 3.17, HBA 5, HBD 0, PSA 62.47, QED 0.75
Compound (SMILES): COC(=O)c1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIKey: UNSALLVDCOJKRG-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 477.5, ALogP 3, HBA 7, HBD 0, PSA 97.63, QED 0.42
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3cccnc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: IQJPELKKJONSJP-NRFANRHFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.34
Compound (SMILES): CCOc1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XXJQTEUOFYZZJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 484.01, ALogP 6.43, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): CCCOc1ccc(-c2noc(C)c2-c2ccc(OCCC)cc2)cc1
InChIKey: BFDNYHCTWLMIAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.45, ALogP 5.89, HBA 4, HBD 0, PSA 44.49, QED 0.51
Compound (SMILES): CN(c1cccc(Br)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: SBVUQIIFLJHGBC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.63, ALogP 3.51, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)nc1
InChIKey: SYGPTJITHPPYHL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.4, ALogP 4.18, HBA 5, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC6(CC6)C5)cn4c3=O)c2)C[C@H](C)C1
InChIKey: RWFOTIRQBYEIRV-GCSLNTQSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 536.6, ALogP 4.94, HBA 7, HBD 0, PSA 60.36, QED 0.36
Compound (SMILES): Cc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: OTIGKMXGJJEDJY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 308.38, ALogP 4.38, HBA 4, HBD 2, PSA 58.28, QED 0.75
Compound (SMILES): O=C(c1cc(O)ccc1F)N1CCN(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: BAKMQOKBJXBWNP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of MAGL in human U-937 cells using 2-oleoylglycerol as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.51, ALogP 5.05, HBA 5, HBD 1, PSA 56.67, QED 0.51
Compound (SMILES): CCCCCCCCCC(C)CCC(C)C(=O)O
InChIKey: ILOORJBAWCAGSO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate by fluorescence based analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 256.43, ALogP 5.26, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: QQCDWCOXUBUYDI-WBAXXEDZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.92, ALogP 3.85, HBA 6, HBD 1, PSA 78.85, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(OC(F)F)c1
InChIKey: VOMZCFQLLQIYQU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of KV1.5 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.43, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(CC)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C
InChIKey: JPGVIUBNPSNSTP-GPWHBBDMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 691.73, ALogP 5.4, HBA 10, HBD 1, PSA 167.21, QED 0.19
Compound (SMILES): CCOc1cc(CN2CCC(O)(CNc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: HPUKFZPZBICPQL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 522.62, ALogP 5.43, HBA 6, HBD 3, PSA 91.26, QED 0.31
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc2ccccc2c1
InChIKey: KDHDWHVUYMQAPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 485.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.55, ALogP 3.25, HBA 8, HBD 3, PSA 159.06, QED 0.27
Compound (SMILES): O=c1c2c(Cc3ccccc3)n[nH]c2c2cccnc2n1-c1ccccc1
InChIKey: NOZMPLJNURLIAQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.4, ALogP 3.85, HBA 4, HBD 1, PSA 63.57, QED 0.54
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ncccn1
InChIKey: ZACMILMSJGPVPZ-DNTJNYDQSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 302.29, ALogP 1.9, HBA 5, HBD 1, PSA 71.22, QED 0.58
Compound (SMILES): CC(C)c1ccc(F)c2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: QRTUECBYTYJXHL-ANMXJASRSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV-1 main protease using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.58, ALogP 2.74, HBA 4, HBD 3, PSA 111.37, QED 0.51
Compound (SMILES): C[C@@H](C#N)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: ITEFJYULOGGVFG-AYSMAOOMSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.46, ALogP 4.46, HBA 6, HBD 0, PSA 76.5, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCN(S(=O)(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: ZFDSPLZBDBDHGL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.47, ALogP 0.63, HBA 7, HBD 1, PSA 112.57, QED 0.76
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cc1
InChIKey: FYRIMJRFPJZNEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.37, ALogP 5.33, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/OCCCNC(=O)CCn1cc(COc2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3cccs3)cc2Cl)nn1
InChIKey: ZFOXIJRTZOAGDX-KIVOXPNPSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/CyclinD3 (unknown origin) preincubated for 15 mins followed by substrate and ATP addition incubated for 10 mins by ADP-glo luminescent assay
Measurement: IC50 = 191.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 962.92, ALogP 7.36, HBA 13, HBD 4, PSA 190.4, QED 0.03
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)NC1CC1
InChIKey: GNBBEDZFGCKDBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.57, ALogP 4.35, HBA 6, HBD 2, PSA 89.79, QED 0.5
Compound (SMILES): COc1cc(OCCC(F)F)c(OC)cc1CCN.Cl
InChIKey: ZCBFONOVFGSZJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 275.3, ALogP 2.24, HBA 4, HBD 1, PSA 53.71, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: GZVADPMTZLUXJK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.62, ALogP 5.95, HBA 7, HBD 2, PSA 112.25, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)c1
InChIKey: HZKZEACHUUZJGQ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.42, ALogP 3.24, HBA 5, HBD 2, PSA 105.39, QED 0.68
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(C)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: WVZITNHVVJPXCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 57.11 nM (pChEMBL 7.239999771118164)
Descriptors: MW 549.56, ALogP 6.53, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): Cn1cnnc1C1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)CCC1
InChIKey: BFYHDEOJHPSHNZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.37, ALogP 3.66, HBA 4, HBD 1, PSA 63.57, QED 0.76
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)F)cc3)cc12
InChIKey: AWXLKMRMNMCTGN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.42, ALogP 4.43, HBA 4, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): COc1cc(OCCC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: LTYNKGPIBZPOGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 293.28, ALogP 2.54, HBA 4, HBD 1, PSA 53.71, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3nc(C(F)(F)F)sc3c2)CC1
InChIKey: FLOCLMDYUXDDDJ-FPYGCLRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch automated patch clamp assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 524.36, ALogP 5.08, HBA 4, HBD 0, PSA 53.51, QED 0.45
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: CZXISHABQWWHLH-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidation using IsdA64-323 as substrate preincubated for 20 mins followed by substrate addition and measured after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.35, ALogP 2.71, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)c(Br)c1)c1ccc2c(c1)OCCO2
InChIKey: NWUJRKAQTRBVQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.61, ALogP 4.13, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): C[C@@H](n1ncc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: CYAUKDBAQCFXHR-NSPYISDASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 432.82, ALogP 2.46, HBA 8, HBD 1, PSA 98.72, QED 0.52
Compound (SMILES): CC(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: UEMHCEMPILRXNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.51, ALogP 2.08, HBA 8, HBD 1, PSA 129.88, QED 0.7
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)[C@H](C)O
InChIKey: DWONOJIJAQHCPC-SUMWQHHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.42, ALogP 2.43, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: HEUYOCWZUGZHBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.4, ALogP 1.14, HBA 6, HBD 2, PSA 128.7, QED 0.61
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ccccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: HAMXDHPRFWDVRI-QHCPKHFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.35
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: GKXNWNROIDJGLM-NSPYISDASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.82, ALogP 2.46, HBA 8, HBD 1, PSA 98.72, QED 0.52
Compound (SMILES): COc1ccc(C2=C/C(=C/c3ccc(O)cc3O)C(=O)O2)cc1
InChIKey: ZOHPXEDJWXZOLY-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human Neutrophil preincubated with compound for 15 mins followed by A23187 addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 310.31, ALogP 3.09, HBA 5, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]21
InChIKey: RPYYFKOVDQSZBC-NHKCCNDQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 539.58, ALogP 3.36, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(S(=O)(=O)CC)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: MCXDNBPJOWXIOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 703.89, ALogP 4.6, HBA 10, HBD 2, PSA 148.29, QED 0.2
Compound (SMILES): COc1cc(OCCCF)c(OC)cc1CCN.Cl
InChIKey: RECFUICFWKIMFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 257.3, ALogP 1.94, HBA 4, HBD 1, PSA 53.71, QED 0.72
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: ARXQHWQZSIQLPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.44, ALogP 2.28, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)c(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: ZIBNFNSBZGKMJZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 538.64, ALogP 6.71, HBA 5, HBD 2, PSA 71.03, QED 0.28
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)cc2oc1=O
InChIKey: LFRNDFOAHFDPOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 525.33, ALogP 2.4, HBA 8, HBD 2, PSA 155, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)CC1(CCOC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: NQPSUGKVBVSVOW-FPEFRKQASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 450.97, ALogP 4.93, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Cl)c1
InChIKey: YGNRYCNTKYZEBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.82, ALogP 2.11, HBA 6, HBD 2, PSA 128.7, QED 0.62
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCCNC4)cc3c2)cs1
InChIKey: BEWNDCDAXDFYBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: MJKYPWHGNIXWCL-BOHWMMLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual KI-hSTING-R232 cells assessed as IRF activation incubated for 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: EC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 692.48, ALogP -0.65, HBA 19, HBD 6, PSA 300.19, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VYPOUZXLIJISCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 525, ALogP 2.84, HBA 6, HBD 2, PSA 144.07, QED 0.41
Compound (SMILES): CC1OC(=O)c2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc21
InChIKey: YUUKOKMNEVSJES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 531.57, ALogP 3.09, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): CCc1oc2cccc(I)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CIPAOTDUDSOTHT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-induced TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by acetate buffer at pH 4.7 addition and measured after 7 days by thioflavin T based fluorescence analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 643.98, ALogP 5.75, HBA 3, HBD 1, PSA 50.44, QED 0.29
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)OCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RNYRZTGVWAOSPG-ZIPWGJHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 4099 nM (pChEMBL 5.389999866485596)
Descriptors: MW 606.76, ALogP 6.84, HBA 6, HBD 1, PSA 69.26, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(CC)c3)nc3ccc(Cl)cc23)c1
InChIKey: FCHNDUSRWAGJES-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by ELISA method
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.9, ALogP 5.11, HBA 7, HBD 3, PSA 96.76, QED 0.35
Compound (SMILES): COc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
InChIKey: KWCUYDDWUFSZAY-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 520.56, ALogP 4.67, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Br)c(=O)oc2c1
InChIKey: XUENCDRKKKZBMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 453.27, ALogP 2.46, HBA 6, HBD 2, PSA 128.7, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: FHIQMBSQIFIQKQ-PPUGGXLSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 408.89, ALogP 4.09, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(CN3CCOC3=O)c1)O2
InChIKey: MWTPYVIPXYCVFA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.34, ALogP 2.42, HBA 6, HBD 0, PSA 84.68, QED 0.85
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)c(OC)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XFYGZKXJXFGWPA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 554.63, ALogP 6.41, HBA 6, HBD 2, PSA 80.26, QED 0.27
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: ZODXZQWLLJYZDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 517.61, ALogP 6.09, HBA 7, HBD 2, PSA 112.25, QED 0.17
Compound (SMILES): C[C@H]1CN(C)CC[C@@H]1NC(=O)C1(Cc2ccc(Cl)cc2)CC1
InChIKey: VKOPNKGPBJIKFH-BBRMVZONSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 320.86, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(C(C)C)c4)CCCCC3)c2c1
InChIKey: JNZALIWCEIGUPF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.62, ALogP 5.48, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cn2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: WHLIFCPASXDGQY-LGPFSEQOSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 3a NS4B
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 697.85, ALogP 3.44, HBA 9, HBD 3, PSA 173.1, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: MIHHASRXEFINIJ-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 515.02, ALogP 5.01, HBA 7, HBD 1, PSA 83.48, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)Cc3nnn[nH]3)C2)c(OC(F)F)n1
InChIKey: UHIZOQPGYVIZDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 485.5, ALogP 2.59, HBA 7, HBD 2, PSA 125.99, QED 0.5
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: YGALVRQYIBVKNK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 470.61, ALogP 4.35, HBA 4, HBD 5, PSA 119.56, QED 0.21
Compound (SMILES): CC(C)=NOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: TVPVVOZJWDJNDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 325.17, ALogP 2.19, HBA 5, HBD 1, PSA 98.82, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: BPJBALPEADJZPM-QZEPEJLESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 3436.8
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(C3CCN(C)CC3)nc21
InChIKey: LQVPTJNUZOETOA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.3, HBA 9, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4ccc(OC)c(OC)c4)cc3F)ncnc2cc1OC
InChIKey: KMKBUYYRCPBFME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4176 nM (pChEMBL 5.380000114440918)
Descriptors: MW 561.57, ALogP 5.08, HBA 8, HBD 3, PSA 132.93, QED 0.22
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCC#Cc1ccc(Cl)cc1)Cc1ccccc1OCC#Cc1ccc(Cl)cc1)C(=O)O
InChIKey: LDKJQYZWHJHAOU-XIFFEERXSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2 in human A549 cells assessed as reduction in glutamine uptake preincubated for 5 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 627.57, ALogP 6.66, HBA 5, HBD 2, PSA 85.02, QED 0.17
Compound (SMILES): c1cc(-c2c[nH]c3cc4cnccc4cc23)ccn1
InChIKey: DFIYULDPYGDCHT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3cccc(Cl)c3)c3ccccc32)s1
InChIKey: HGYSJBUOWZTULL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 381.84, ALogP 5.27, HBA 4, HBD 1, PSA 59.3, QED 0.49
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCN)nn3)CN2C1=O
InChIKey: JTEJZABLGYDSAQ-SQASVEABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1201.4
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccccc2)CCCCC1
InChIKey: WPRFAKPWWXOVCH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.51, ALogP 4.35, HBA 2, HBD 4, PSA 86.02, QED 0.49
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: YZRLWPBYTMKRQR-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 545.61, ALogP 4.87, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: VFOKXJOBQKIDOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 689.86, ALogP 4.21, HBA 10, HBD 2, PSA 148.29, QED 0.22
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1
InChIKey: ZRXPMJJOFHJYJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 427.38, ALogP 5.12, HBA 5, HBD 1, PSA 77.24, QED 0.49
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cn3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: KMZQOCKVNKMEPN-FIBWVYCGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCS(=O)(=O)CC2)c2nc(C)c(C)nc21
InChIKey: SZKPSPUHBSHOCL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 1.81, HBA 8, HBD 2, PSA 131.41, QED 0.62
Compound (SMILES): COc1ccc(CCCC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(NC(=O)CCC(C)C)cc34)c(F)c2)cc1
InChIKey: JCAYMJTWAGRUIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.65, ALogP 6.91, HBA 7, HBD 2, PSA 111.67, QED 0.18
Compound (SMILES): CCc1oc2cccc(C)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: HFUGXSSKYVYMPF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-induced TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by acetate buffer at pH 4.7 addition and measured after 7 days by thioflavin T based fluorescence analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 532.12, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.36
Compound (SMILES): C[C@@H]1CC(=O)N[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: FVGNGBFMDMZVAZ-RRKBLQRYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 424.63, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C1NCCc2cccc(c2)Nc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: GPHRKSXWBMZFEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 371.4, ALogP 3.13, HBA 6, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): CCOc1nc(Cl)cc2c1cnn2CCCC(=O)O
InChIKey: ORJBTOMBSAJTJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 283.71, ALogP 2.35, HBA 5, HBD 1, PSA 77.24, QED 0.82