lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CCC4(CCN(c5ccc(C#N)c(Cl)c5)CC4)C3)cc2)CC1
InChIKey: WRSYHMOQUKUBNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 478.04, ALogP 4.1, HBA 5, HBD 0, PSA 53.82, QED 0.67
Compound (SMILES): COc1nnc(NC(=O)c2cc(OC(C)C)ncc2-c2cc(Cl)ncc2OC)s1
InChIKey: YHDXHZNFRSDCTJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.89, ALogP 3.71, HBA 9, HBD 1, PSA 108.35, QED 0.56
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3cc(C)c(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: NKNIQFHPQBRJKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.7, ALogP 4.4, HBA 7, HBD 1, PSA 115.63, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cccc(OC)c2)cc1
InChIKey: SVVXDFTZAHOHRB-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 554.71, ALogP 3.68, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ccc(C(F)(F)F)nc3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: WLDSPGBPRXCSKJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 494.89, ALogP 5, HBA 9, HBD 0, PSA 91.11, QED 0.35
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: AQYWAYNLXISDFV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 347.46, ALogP 5.29, HBA 4, HBD 1, PSA 37.39, QED 0.7
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNCCOCCOCCOCCOCCC(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: FTYVHWFOWYVOOL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 776.28, ALogP 6.14, HBA 12, HBD 2, PSA 159.85, QED 0.08
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1
InChIKey: DYFKEEZDCXNGNU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 1.76, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1ccc(Nc2n[nH]c(N)n2)cc1C
InChIKey: KXQZNCNUQJFDAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 JH2 (503 to 827 residues)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 203.25, ALogP 1.75, HBA 4, HBD 3, PSA 79.62, QED 0.69
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-HWRLVWNTSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CCCOC(=O)c1cc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nn1C
InChIKey: NTCDTWPQJBNHRG-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.46, ALogP 2.1, HBA 9, HBD 2, PSA 141.24, QED 0.48
Compound (SMILES): C#Cc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: XZRBBUWLDBIHNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.49, ALogP 2.6, HBA 7, HBD 4, PSA 140.95, QED 0.26
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(Cl)cc1
InChIKey: RMNVEYYZLLGXKE-WNCULLNHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 727.17, ALogP 5.43, HBA 6, HBD 3, PSA 147.56, QED 0.24
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(-c4ccc5c(c4)OCO5)nn3)cc2)nc2ccsc12
InChIKey: ZPITYXDUNCLQSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 559.61, ALogP 6.69, HBA 11, HBD 1, PSA 120, QED 0.24
Compound (SMILES): O=C(NCc1cn2cc(CNc3ccc(F)cn3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: PHUQGSBVKSOKRR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.44, ALogP 2.42, HBA 8, HBD 2, PSA 105.69, QED 0.42
Compound (SMILES): Cc1ccnc(-c2nc(Nc3ccc4ncoc4c3)c3ccccc3n2)c1
InChIKey: KMTPXTDJWHSVDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 353.39, ALogP 4.89, HBA 6, HBD 1, PSA 76.73, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(C)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: WPQVNXMKHXSMKX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki = 8274 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.47, ALogP 1.79, HBA 7, HBD 0, PSA 84.59, QED 0.79
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4cccc(-c5cccnc5)c4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ZERYGRVFOBRGJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 = 342.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 527.55, ALogP 7.57, HBA 5, HBD 2, PSA 71.84, QED 0.24
Compound (SMILES): CN([C@@H]1CCCC[C@]1(O)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
InChIKey: BANGFDNCERQQIE-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.35, ALogP 2.68, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): COCc1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: CAPHSHOCGMQMCA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.36, ALogP 5.76, HBA 6, HBD 0, PSA 57.24, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)cn1
InChIKey: JINGDSFKIVDYLF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.49, ALogP 4.66, HBA 7, HBD 2, PSA 116.16, QED 0.47
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C(N)=O)cc3)cc(CC3CCCCC3)n2)CC1
InChIKey: OWFWEUQZULXUCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 392.55, ALogP 3.72, HBA 4, HBD 1, PSA 62.46, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.[2H]C([2H])(Cc1c[nH]c2ccccc12)N(C)C
InChIKey: OHMVTPSXVQQKPA-IOHXQUACSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H] 8-OH-DPAT from human recombinant 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: GMYAIEURMBAURT-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.25, ALogP 2.28, HBA 6, HBD 4, PSA 128.2, QED 0.57
Compound (SMILES): COc1ccc(-c2n[nH]cc2C(=O)N[C@@H](CC(N)=O)c2ccccc2)cc1
InChIKey: NEBNFIREGZWKKP-KRWDZBQOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 364.41, ALogP 2.43, HBA 4, HBD 3, PSA 110.1, QED 0.6
Compound (SMILES): Cn1ncc2c(NC3CC3(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AEXGWMSYMJARNE-MLCCFXAWSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): O=C(Cc1cccnc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: AYBFBKAFBVSPFS-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.37, ALogP 2.13, HBA 5, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(C3CC3)cc2)cc1
InChIKey: ZBZLZAAPHPCTOB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 304.39, ALogP 4.81, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCCc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2
InChIKey: YOEMPBAQUPZDDO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociation constant by site-directed competition binding assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 316.83, ALogP 4.78, HBA 2, HBD 2, PSA 58.88, QED 0.63
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: MKHLHLAXBRMALM-ZYMOGRSISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 540.46, ALogP 3.65, HBA 7, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: DYNQKHKLYGOOQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.58, ALogP 3.45, HBA 3, HBD 3, PSA 73.47, QED 0.67
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(N(S(=O)(=O)c3ccc(C(F)(F)F)cc3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: HVAZPWPRJNHVFL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 686.7, ALogP 6.02, HBA 7, HBD 1, PSA 99.68, QED 0.19
Compound (SMILES): O=C(Oc1ccccc1)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: UKKBSYXOUFZMEX-ZEQRLZLVSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 545.98, ALogP 5.12, HBA 7, HBD 4, PSA 127.53, QED 0.16
Compound (SMILES): CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: BASVBEFRHZKYIH-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.88, ALogP 4.97, HBA 5, HBD 1, PSA 82.86, QED 0.6
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(Cl)c3)c(=O)c2)nc(N)n1
InChIKey: BDIAMURIZZQVHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 133.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 427.9, ALogP 4.44, HBA 6, HBD 1, PSA 97.59, QED 0.52
Compound (SMILES): O=C(O)C1(c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)CC1
InChIKey: GCJYSUDFMJUOKJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 392.27, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C[C@H]1NC(=O)c2cc(C#N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: XQQIIPUPHPWBDF-CPBYAEMQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 945.08, ALogP -0.11, HBA 11, HBD 12, PSA 347.85, QED 0.05
Compound (SMILES): O=C(CCN1Cc2ccc(Cl)cc2C1)c1ccc2c(c1)OCCO2
InChIKey: MCUNRUDEEVNUGV-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.81, ALogP 3.7, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(NCc1cn2cc(CNCC3COCCO3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: YQQFNUIJGKRHPS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.48, ALogP 0.78, HBA 9, HBD 2, PSA 111.26, QED 0.43
Compound (SMILES): Nc1cccc(C(=O)NC2CCC(=O)NC2=O)c1
InChIKey: XOLLDBOOXRTMRB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 247.25, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(-c5nc6cc(F)c(F)cc6[nH]5)c4)n3)cc2nn1C
InChIKey: FSJBONLMIKLDFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.53, ALogP 6, HBA 7, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): CCN(CC)c1ccc2c(CO/C(=N\OC[C@H](O)CO)c3ccc(F)c(F)c3Nc3ccc(I)cc3F)cc(=O)oc2c1
InChIKey: BFYSJVYVNRWLIM-NMEKCXBDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 711.47, ALogP 5.65, HBA 9, HBD 3, PSA 116.76, QED 0.06
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccccc2O)n1
InChIKey: XKKVENKUMHJDFC-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 387.5, ALogP 3.57, HBA 6, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(Br)ccn4)nn3)cs2)cc1
InChIKey: ARUJVRWEJKETKN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 519.41, ALogP 2.88, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(I)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BRCMLIBRYAUSQV-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 648.91, ALogP 3.94, HBA 4, HBD 2, PSA 129.58, QED 0.25
Compound (SMILES): O=C(Nc1snnc1C(=O)NCC1CC12CCCCC2)c1cncc(C(F)(F)F)c1
InChIKey: UGIVFUTZHVDZHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.46, ALogP 3.9, HBA 6, HBD 2, PSA 96.87, QED 0.74
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)cc(C)c1O
InChIKey: FOOLDSIUQZHNPR-NWMLYGLHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.5, ALogP 4.33, HBA 4, HBD 3, PSA 103.7, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: PBPXAHDTNPOCTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.99, ALogP 4.74, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): CC(C)C[C@H](COC(C)(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FRPUHWUHZZNNOB-GESOSKEOSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.55, ALogP 3.94, HBA 6, HBD 2, PSA 75.61, QED 0.72
Compound (SMILES): O=C(Nc1ncsc1C(=O)NCC1CCC(F)(F)CC1)c1cc(Cl)c(O)c(Cl)c1
InChIKey: YSNAIXREVPOZMN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.32, ALogP 4.96, HBA 5, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])N(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: KVBFMJDTLAIVSN-FIBGUPNXSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 344.42, ALogP 3.75, HBA 4, HBD 2, PSA 65.04, QED 0.58
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1)NC(=O)CNCc1ccccc1
InChIKey: GGJOFASZTXGRHL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 1.69, HBA 5, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC[C@@H]4CCCNC4)n3)ccc2C1
InChIKey: LVXPQSZZYSQGLA-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 24.11 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.57, ALogP 3.7, HBA 7, HBD 4, PSA 102.41, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CF
InChIKey: DKMMRKMNRYVVBC-OALUTQOASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum trophozite extracts FP-2
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 421.51, ALogP 2.1, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3nnc(C(CC(F)(F)F)c4ccccc4)[nH]3)C2)O1
InChIKey: UFZZSIOOGUCAEB-AQJFCTLQSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC substrate by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 537.9, ALogP 5.38, HBA 5, HBD 2, PSA 100.21, QED 0.44
Compound (SMILES): CC(C)C(=O)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOC[C@H]2C)C1
InChIKey: YWDMRIAZPVVAJS-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.53, ALogP 3.39, HBA 5, HBD 1, PSA 74.35, QED 0.7
Compound (SMILES): C=CC(=O)NCCCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12
InChIKey: CUBRJMBSAUUROP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of recombinant ZAK (unknown origin) using ATP as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by fluorescence based envision multilabel reader method
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 656.67, ALogP 5.02, HBA 9, HBD 3, PSA 156.78, QED 0.12
Compound (SMILES): CC(C)(C)Cc1c(C#Cc2ccc(F)c(F)c2)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIKey: GKIHDPUKDDKVKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 adenosine receptor expressed in CHO cells
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.95, ALogP 6.48, HBA 3, HBD 1, PSA 43.09, QED 0.37
Compound (SMILES): COCC1(F)CC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN5CC6=C(c7ccc(Cl)cc7)CC(C)(C)C[C@H]6OCCCOC[C@@H]5C4)cc3N3CCCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])C1
InChIKey: UBKXEYWYQZYHNE-RMMGWCNMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1041.64
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: OAFSEOBYSMNKHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 53.77 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.52, ALogP 4.57, HBA 4, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: IDQPCGBIDGMJNE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 224.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 514.11, ALogP 4.63, HBA 6, HBD 4, PSA 124.67, QED 0.17
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1ccc2c(c1)OC(F)(F)O2)c1cncc(C(F)(F)F)c1
InChIKey: ZDBZNGLQHKVDPA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 473.34, ALogP 3.78, HBA 8, HBD 2, PSA 115.33, QED 0.55
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCNC(=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XMBSMCIWNHQQQD-QCUYGVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.44, ALogP -2.01, HBA 11, HBD 4, PSA 173.65, QED 0.36
Compound (SMILES): N#Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C(=O)O)cc4)nc32)cc1
InChIKey: ODBKMZNOPYLBGR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.35, ALogP 1.44, HBA 7, HBD 3, PSA 167.75, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1Cl
InChIKey: ZEYAPPQZTLZNAY-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A-375 cells using C6 ceramide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo based luminometric analysis
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 400.91, ALogP 2.94, HBA 5, HBD 0, PSA 50.6, QED 0.79
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1
InChIKey: DSELNKYPNSPLEU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 517.99, ALogP 5.65, HBA 6, HBD 2, PSA 87.4, QED 0.25
Compound (SMILES): CN(C)C(=O)c1ccc2ccc(C(=O)N(C)C)c-2cc1
InChIKey: DQKDAHOWPKCICD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 2.2, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C1CCC(c2ccc(OCc3ccc(CN4CCOCC4)cc3)cc2)C(=O)N1
InChIKey: GCYQZUHXMWPHJQ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 2.62, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): O=c1[nH]cnc2ccc(/C=C/c3ccccc3)cc12
InChIKey: VYVMXDBCNYURLK-VOTSOKGWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 248.29, ALogP 3.09, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: BIOMLVRHYLMAGL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 598.6, ALogP 4.83, HBA 8, HBD 1, PSA 106.78, QED 0.31
Compound (SMILES): CCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIKey: UKGJZDSUJSPAJL-YPUOHESYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human recombinant TRPV1
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 491.48, ALogP 4.59, HBA 4, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CN1C(=O)C(C(=O)NN)N(C)c2ccccc21
InChIKey: OIBQGCOMEWUAJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated for 5 mins followed by substrate and ATP addition and further incubated for 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 234.26, ALogP -0.54, HBA 4, HBD 2, PSA 78.67, QED 0.3
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIKey: VERQHUBLBQTILR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.54, ALogP 3.11, HBA 7, HBD 2, PSA 117.47, QED 0.36
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UONXIMLSJAXNGX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 430.51, ALogP 2.55, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): COc1cc(CN2CCOc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: KLFBZLMEAVVEOS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 530.6, ALogP 4.52, HBA 7, HBD 1, PSA 81.71, QED 0.38
Compound (SMILES): O=c1[nH]c(N2CCCCC2)nc2nccc(/C=C/c3ccco3)c12
InChIKey: QKFRTLJTJHCXEK-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.37, ALogP 3.07, HBA 5, HBD 1, PSA 75.02, QED 0.8
Compound (SMILES): Cc1n[nH]c2ccc(-c3cnc4ccc(N5CC6CCC(C5)O6)nn34)cc12
InChIKey: PROCNRVWUMNFIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 360.42, ALogP 2.95, HBA 6, HBD 1, PSA 71.34, QED 0.6
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Cl)cnn1C.Cl
InChIKey: IKALHXMMDWJWMR-CQVJSGDESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.91, ALogP 4.2, HBA 4, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NO)CC1
InChIKey: TZHTXEUYZZJXEB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 766.33 nM (pChEMBL 6.119999885559082)
Descriptors: MW 509, ALogP 5.17, HBA 6, HBD 2, PSA 80.26, QED 0.35
Compound (SMILES): Cc1noc(C)c1COc1ccc(Cl)cc1C(=O)Nc1ccccc1
InChIKey: CWZDZGZZXPRYQN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: KSYBGBJFUPVDFJ-CCEZHUSRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 414.51, ALogP 4.69, HBA 4, HBD 3, PSA 97.11, QED 0.39
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(C)c5)cc4n3)cc2)CC1
InChIKey: VCCYOHCOICDUFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.51, ALogP 4.58, HBA 6, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1C1CC1
InChIKey: BNLNZRRWRDHKTQ-NFJCIPKMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.51, ALogP 4.12, HBA 4, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: XYBQSRRFUUGKSB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 538.67, ALogP 2.68, HBA 9, HBD 1, PSA 109.66, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: QCLZSTRZJZMCAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.54, ALogP 3.09, HBA 6, HBD 1, PSA 116.93, QED 0.61
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3cc(Cl)ccc3F)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: FUEGZWGKKBGDBO-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 degradation in human KMS-11 cells assessed as reduction in H3K36me2 levels by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.98, ALogP 3.26, HBA 9, HBD 2, PSA 121, QED 0.42
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Nc1ccc2ccccc2c1
InChIKey: QZKDCCKNKHCTKW-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.65, ALogP 4.45, HBA 8, HBD 4, PSA 158.19, QED 0.18
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: MIFPZJRPCSILQA-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 477.57, ALogP 4.36, HBA 7, HBD 1, PSA 99.73, QED 0.44
Compound (SMILES): CCCCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: BDXQHNAOTYGITN-PJYAFMLMSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.72, ALogP 7.43, HBA 2, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccccc1.[I-]
InChIKey: UQIFOUORPWMOCM-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 222.35, ALogP 2.94, HBA 1, HBD 0, PSA 9.23, QED 0.64
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C(F)(F)F)cc3)cc12
InChIKey: IXRCZLGBPPMVSP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to CLK1 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.37, ALogP 4.51, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)[C@H]1c1ccccc1
InChIKey: GFRSSGRWCRWPAK-CXDXLJMYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 491.54, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIKey: YTPAQVBXJDTTMW-GOSISDBHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Kallikrein Assay: The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, and an appropriate synthetic substrate. The rate of hydrolysis of the chromogenic or fluorogenic substrate by the relevant serine protease was measured both in the absence and presence of compounds of the present invention. Assays were conducted at room temperature or at 37° C. Hydrolysis of the substrate resulted in release of amino trifluoromethylcoumarin (AFC), which was monitored spectrofluorometrically by measuring the increase in emission at 510 nm with excitation at 405 nm. A decrease in the rate of fluorescence change in the presence of inhibitor is indicative of enzyme inhibition. Such methods are known to one skilled in the art. The results of this assay are expressed as the half-maximal inhibitory concentrations (IC50), or the inhibitory constant, Ki.Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fisher Scientific). Determinations were made using purified Human plasma kallikrein at a final concentration of 0.5 nM (Enzyme Research Laboratories) and the synthetic substrate, Acetyl-K-P-R-AFC (Sigma # C6608) at a concentration of 100 mM.Activity assays were performed by diluting a stock solution of substrate at least tenfold to a final concentration ≤0.2 Km into a solution containing enzyme or enzyme equilibrated with inhibitor. Times required to achieve equilibration between enzyme and inhibitor were determined in control experiments. The reactions were performed under linear progress curve conditions and fluorescence increase measured at 405 Ex/510 Em nm. Values were converted to percent inhibition of the control reaction (after subtracting 100% Inhibition value). IC50 was determined by inflection point from a four parameter logistic curve fit. Ki was calculated using the Cheng Prusoff equation, Ki=IC50/(1+([S]/Km)).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.89, ALogP 5.94, HBA 3, HBD 2, PSA 93.34, QED 0.29
Compound (SMILES): Cn1ncc2c(NC3CC4(C3)CC(F)(F)C4)nc(NCC(N)c3ccccc3)nc21
InChIKey: VBRNZFLYIMTIQF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.48, ALogP 3.47, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): Cn1ncc2c(NCC(C)(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: OWEKFSRDKSHJCC-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.4, ALogP 2.54, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2cc[nH]c12
InChIKey: PMHMAAVSDLLGGA-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 469.4, ALogP 3.07, HBA 6, HBD 2, PSA 94.22, QED 0.58