lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(CN3CCCCS3(=O)=O)c1)O2
InChIKey: WTIUFKDXWDUKHL-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.45, ALogP 2.39, HBA 6, HBD 0, PSA 92.52, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: WYILUQWZUFXETR-QSNZUHFVSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 592.78, ALogP 5.68, HBA 6, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: QZZNXYJRXBGWEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.21, ALogP 3.83, HBA 6, HBD 1, PSA 103.6, QED 0.31
Compound (SMILES): Cn1cc(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)cn1
InChIKey: BTOFXPHZIBVIFV-ONEIWYMKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.51, ALogP 4.16, HBA 7, HBD 0, PSA 70.53, QED 0.43
Compound (SMILES): CC(=O)Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2s1
InChIKey: WIZUIHNXLWECSX-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.42, ALogP 4.02, HBA 5, HBD 1, PSA 82.61, QED 0.53
Compound (SMILES): Cc1cccc(F)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N
InChIKey: SNTVTLJAKQQEQZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.83, ALogP 4.96, HBA 5, HBD 3, PSA 80.04, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)cc1
InChIKey: VNXMDTURYPFSRW-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 incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 342.4, ALogP 4.94, HBA 3, HBD 2, PSA 54.26, QED 0.54
Compound (SMILES): COC[C@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: WHPSHUGOCRYIEA-UXMFSLKUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 646.57
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(C)cccc1F
InChIKey: SIGYENSTFRDCGF-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.48, ALogP 3.23, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: JUDRRRQMVXVJBF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.87, ALogP 6.21, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: RJZGUBQZUUUXNO-AFEGWXKPSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 774.97, ALogP 4.92, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3NC(=O)C3(C#N)CC3)c(C)c2)cc1
InChIKey: YXIUKLDWLPTQCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501.61, ALogP 4.88, HBA 5, HBD 2, PSA 116.13, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CC(CCC(=O)O)c2ncnc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: OVWPBXLTWFYTRA-RSEMDMSCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.09, ALogP 7.22, HBA 4, HBD 2, PSA 92.18, QED 0.35
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: LIEJESRUBXTDPG-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.91, ALogP 3.5, HBA 7, HBD 2, PSA 114.69, QED 0.41
Compound (SMILES): CC(C)Oc1cc(C(=O)CN2CCOCC2)ccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: URXMHFIHJLUSPD-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xc- in human HT-1080 cells assessed as decrease in glutamate release incubated for 2 hrs by Amplex red assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 674.2, ALogP 4.06, HBA 10, HBD 0, PSA 106.44, QED 0.22
Compound (SMILES): Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1cccnc1N1CCC(N)CC1
InChIKey: PACFXFSASUOOLC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 458.45, ALogP 2.71, HBA 8, HBD 3, PSA 135.94, QED 0.54
Compound (SMILES): N#Cc1ccccc1CN1CCCN(C(=O)c2cncc(Cl)c2)CC1
InChIKey: VIHXPVLCTFBBEL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 354.84, ALogP 2.95, HBA 4, HBD 0, PSA 60.23, QED 0.85
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccc(F)cc2)nc1N
InChIKey: HUFFVKMTTGTPQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 376.84, ALogP 4.82, HBA 5, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccccn2)c1
InChIKey: XKJOQLMGTHZDMB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): CCOc1cc(CN2CCC(F)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KKHWVEUHNXIKEJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human 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 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.59, ALogP 6.37, HBA 5, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: WLMLDNCJXWXLPZ-BOPFTXTBSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 491.55, ALogP 5.23, HBA 6, HBD 4, PSA 138.35, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)c1
InChIKey: SOMJIDBYRWUTBJ-MHBOXNGFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 455.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 562.47, ALogP 4.06, HBA 8, HBD 4, PSA 134.25, QED 0.25
Compound (SMILES): O=C1[C@@H](c2ccc(F)cc2)[C@@H](c2ccncc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: GMLPYORCJRECSR-VQTJNVASSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.45, ALogP 2.61, HBA 6, HBD 0, PSA 84.22, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: GIEVQQNUOQCQQT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin)
Measurement: Kd = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 497.51, ALogP 2.53, HBA 7, HBD 4, PSA 150.7, QED 0.3
Compound (SMILES): Cc1cccc(CN(C(=O)c2ccccc2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)c1
InChIKey: OULHGJNPEFZKOA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 492.58, ALogP 5.43, HBA 4, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
InChIKey: DMLDZTWJKDPTLN-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 522.66, ALogP 7.08, HBA 7, HBD 2, PSA 100.9, QED 0.39
Compound (SMILES): Cc1c(NC(=O)/C=C/CN(C)C)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: RPEVJAKUNSLTDG-SOFGYWHQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 12.87 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.01, ALogP 5.37, HBA 7, HBD 2, PSA 92.27, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](C)N(C)C1=O)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: GKTRIGTWRITGJO-JHENUTQVSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1948.31
Compound (SMILES): CCOc1ccc(NC(C)=O)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: DEEUVXYIPMDKLF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 409.51, ALogP 4.66, HBA 5, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(N4CCC(N(C)C)C4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: TVKRLGMPRUNNTM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 515.54, ALogP 4.96, HBA 6, HBD 2, PSA 90.71, QED 0.48
Compound (SMILES): CC(C)n1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIKey: OPQJWRJYHNIMAP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 515.61, ALogP 5.86, HBA 6, HBD 2, PSA 65.01, QED 0.3
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)cncc2[nH]1
InChIKey: HHXRZSZBSWPCKL-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): CCCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: BNXHUUADZYCRLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 451.59, ALogP 5.68, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): COc1cc(/C=C/c2cccc(NC(=O)NCC3CCOCC3)c2)cc(OC)c1
InChIKey: GNPHVLAOBDESOK-VOTSOKGWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 91.28 nM (pChEMBL 7.039999961853027)
Descriptors: MW 396.49, ALogP 4.42, HBA 4, HBD 2, PSA 68.82, QED 0.68
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(C(=O)NCCN3CCOCC3)cc2)c(O)cc1O
InChIKey: NUHPKLCTTRAGJD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.54, ALogP 3.14, HBA 7, HBD 3, PSA 99.85, QED 0.51
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2cccc(Cl)c2)C(=O)N1
InChIKey: VPYRTCBUJRHAIQ-DUXPYHPUSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.68, ALogP 1.65, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3)c3ccccc32)s1
InChIKey: HBQKNNWYQDLNJS-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 incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 347.4, ALogP 4.62, HBA 4, HBD 1, PSA 59.3, QED 0.55
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCOc3ccccc3)ccc(O)c2N1
InChIKey: QEJFWJMSIIABBU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 344.37, ALogP 1.43, HBA 6, HBD 4, PSA 100.05, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC3=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: NFDCQRZPORLXOO-TXHCRLGRSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 2467.82
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(Br)cc21
InChIKey: JJAZXQGIRTVRJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.15, ALogP 1.84, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: DLRYZJVBXAGDBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine 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 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 450.88, ALogP 2.05, HBA 6, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): O=C(c1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CCHPKGYUIHSQIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from MOR (unknown origin) assessed as inhibition constant incubated for 60 mins by scintillation counting method
Measurement: Ki = 0.333 nM (pChEMBL 9.479999542236328)
Descriptors: MW 390.55, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cn1cnc(-c2ccc(Cl)cc2)c1-c1ccc2ncc(C#CC(C)(C)O)cc2c1
InChIKey: ZGDLZJXPYBCDTL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.9, ALogP 5.08, HBA 4, HBD 1, PSA 50.94, QED 0.48
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)c(F)c1)NC2(C)C
InChIKey: JWBACCHTZDUJCB-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)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](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZLNMKLWDWNPBGE-QPVVIQJESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 3572.02
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1S(C)(=O)=O
InChIKey: SVUZJEXTLHZASA-UMEYKSNOSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.51, ALogP 2.83, HBA 5, HBD 1, PSA 107.34, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC2CC2)c1=O
InChIKey: QXOHVSCKKYMLSW-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) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.55, ALogP 2.64, HBA 9, HBD 1, PSA 107.99, QED 0.42
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)N/N=C2/CCc3c(sc4nc(N)c(C#N)c(-c5ccccc5)c34)C2)c1N
InChIKey: GNBBEIDYRQSHHA-VKVKMMGJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length PIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 545.65, ALogP 4.09, HBA 11, HBD 4, PSA 182.5, QED 0.21
Compound (SMILES): Cc1ccc(C)c(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c1
InChIKey: IILAIOWSCUHRCM-NRSPTQNISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.6, ALogP 6.3, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): COc1cccc(C(=O)N2CCN(CCCC3OC(=O)c4ccccc43)CC2)c1.Cl
InChIKey: VMXUTPFYHWHFEI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 34.57 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.47, ALogP 3.14, HBA 5, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: YHBXKWORQOPSHI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 stably expressed in CHO cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 269.3, ALogP 2.87, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCCCOc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: OVDISYHIXMYQTL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 259.31, ALogP 2.93, HBA 3, HBD 2, PSA 62.32, QED 0.81
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: VMMNKJTXPIWRQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 503.57, ALogP 4.47, HBA 8, HBD 2, PSA 79.61, QED 0.55
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3nc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1
InChIKey: MCAPBVURFBDUCK-MXXVBZNESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.38, ALogP 3.3, HBA 5, HBD 1, PSA 76.46, QED 0.75
Compound (SMILES): Cc1ccccc1N(C)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: GKEROZVHGRTRQD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 321.76, ALogP 3.06, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Cl.O=C(c1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MKKAYRKIIKMNAP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 374.48, ALogP 4.63, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): CC(C)(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(F)cc1
InChIKey: SQAIBCOYJNYPMA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.51, ALogP 2.74, HBA 7, HBD 1, PSA 106.09, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)s2)cc1
InChIKey: ZTLDWRQFGKUNIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.66, ALogP 5.7, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)CC1
InChIKey: GSZLBBQYAQRWAD-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 443.47, ALogP 4.55, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(OCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: KEYGMPSVNZKVKL-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 PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 491.55, ALogP 5.42, HBA 7, HBD 2, PSA 112.25, QED 0.29
Compound (SMILES): Cc1c[nH]c(=O)c(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1
InChIKey: BYRDGZKUTSONFE-LDTOLXSISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 334.42, ALogP 3.19, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): O=C(COc1ccc(Cl)cn1)NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2
InChIKey: PSVROKAXSBROIY-BTFYXPLHSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.82, ALogP 3.27, HBA 7, HBD 1, PSA 99.37, QED 0.68
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: YOTVWFJUVQWHDQ-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.41, ALogP 4.39, HBA 6, HBD 3, PSA 93.36, QED 0.42
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1F)(C3)C2
InChIKey: MIOXXUYRBIVCQF-YRUNXVSYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 557.67, ALogP 3.56, HBA 5, HBD 5, PSA 139.87, QED 0.26
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc1)c1nnc(C)n1-2
InChIKey: WMWLMKHMTNFJFT-VWLOTQADSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 640.13, ALogP 6.99, HBA 9, HBD 2, PSA 144.41, QED 0.15
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4c(c3)OCCCO4)cc2)c1
InChIKey: HPRVXLMWKGBWME-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 403.43, ALogP 4.55, HBA 5, HBD 1, PSA 73.86, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: QTWCUXGJJFRMOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 448.54, ALogP 4.37, HBA 4, HBD 2, PSA 92.34, QED 0.53
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](NC(=O)c3ccccc3)CN2C1=O
InChIKey: LNVJOUMPGCMIDQ-CUFGKRLASA-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 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1210.41
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: DXVPPHWHBJZKNB-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 677.21, ALogP 5.33, HBA 10, HBD 2, PSA 137.07, QED 0.17
Compound (SMILES): N#Cc1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)ccn1
InChIKey: IUIPJQITGBNQLH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.35, ALogP 4.11, HBA 4, HBD 2, PSA 93.01, QED 0.61
Compound (SMILES): CCN(CC)CCCCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YVLOMOSHXWTJSE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 384.4, ALogP 3.61, HBA 5, HBD 1, PSA 71.26, QED 0.67
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2nc(N3CCc4cc(C#N)ccc43)ncc21
InChIKey: SMWSAMXGOCCAQH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.42, ALogP 2.05, HBA 8, HBD 0, PSA 88.97, QED 0.68
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)nc2)[nH]1
InChIKey: IDKUBICTJRDGIK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 280.28, ALogP 2.93, HBA 4, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: CVPLQAMNASTHEV-LJQANCHMSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 513.65, ALogP 5.39, HBA 8, HBD 1, PSA 87.89, QED 0.38
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(N3CCOC[C@H]3CCO)nc21
InChIKey: CELWTMJZHQOTJD-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.57, ALogP 2.24, HBA 11, HBD 2, PSA 119.04, QED 0.39
Compound (SMILES): CC(O)CN1CCC(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXRGIPXWUAHXNG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 421.55, ALogP 4.29, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@@H]1CN(C)CC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-LEVQAPRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using midazolam as substrate incubated for 30 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Nc1nc(-c2cnc3ncccn23)cs1
InChIKey: LDYAIDPKLUANKJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 217.26, ALogP 1.43, HBA 6, HBD 1, PSA 69.1, QED 0.67
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: XIRRPECSQGRIPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (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 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.55, ALogP 5.88, HBA 6, HBD 2, PSA 102.44, QED 0.28
Compound (SMILES): O=C(CN1CCN(c2ncccn2)CC1)c1cnc2ncccn12
InChIKey: UOVOFWNRSSBRIT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.36, ALogP 0.52, HBA 8, HBD 0, PSA 79.52, QED 0.65
Compound (SMILES): O=C(NOCCN1CCCCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YZRZYFOOSSKPAR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 384.36, ALogP 2.9, HBA 6, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: CRLANDXFFHDDAK-DRJJFEHMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 706.67
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(F)cc4)ccc(c23)C1=O
InChIKey: ZXAXIBOIHOYQIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.51, ALogP 2.62, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)ccc2F)n1
InChIKey: LZFGLNXIDZGIEG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=c1nc(NCc2ccc(Cl)cc2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: IMDYILZKKBZZSM-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 380.88, ALogP 3.59, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): CN(Cc1cccc(CN)c1)Cc1cn(C)c2ccc(C(=O)NCCCN)cc12
InChIKey: YXAAZXVSNNGSNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.54, ALogP 2.35, HBA 5, HBD 3, PSA 89.31, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@@H](c3ccc4ccccc4c3)C(C)C)n3nc(C4CC4)nc3n2)CC1
InChIKey: VOYPUHIKWUJXLW-AREMUKBSSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 483.62, ALogP 4.63, HBA 7, HBD 1, PSA 78.66, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JFTQXUCFOXETEC-WFQBNLFASA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 861.17, ALogP 3.89, HBA 12, HBD 7, PSA 190.64, QED 0.09
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@H]1CN
InChIKey: JDGZRTHGAFEKRT-PPTMTGTBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CC(=O)CSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: BYSHCSDDCDAYEF-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 676.22, ALogP 6.44, HBA 10, HBD 1, PSA 111.05, QED 0.15
Compound (SMILES): CC(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: ZLOQMNNGNPKUTE-NSISKUIASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 451.96, ALogP 4.02, HBA 6, HBD 1, PSA 81.93, QED 0.65
Compound (SMILES): COc1cccc(CN2CCc3[nH]c(NCc4ccccc4)nc(=O)c3C2)c1
InChIKey: MHNKSKCMZFVGBT-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.95, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCN(C)CC1)CCCCCOc1ccccc1CN3
InChIKey: AWLUUDKTCDEPGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 477.66, ALogP 4.57, HBA 8, HBD 1, PSA 70.82, QED 0.59
Compound (SMILES): COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)ncn3c2)c1F
InChIKey: JVXMCRWYDRLMDG-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.92, ALogP 4.53, HBA 7, HBD 2, PSA 114.27, QED 0.34