lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(N2CCC(=O)NC2=O)cc1
InChIKey: WKQPBPSJVFRTFL-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 205.22, ALogP 0.72, HBA 3, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
InChIKey: QDPSJQULHBXXHG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 484.49, ALogP 3.47, HBA 7, HBD 1, PSA 109.91, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: UMGZEJCCSAZAGL-NNNMOVKDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 3282.74
Compound (SMILES): Cc1cccc2c(CCNc3ccc([N+](=O)[O-])cc3C(=O)O)cn(C)c12
InChIKey: HERHKHDLLDTTOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.38, ALogP 3.75, HBA 5, HBD 2, PSA 97.4, QED 0.52
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(OC)c(C#N)c2)s1
InChIKey: XYGYQLPAPALOFI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.42, ALogP 3.05, HBA 8, HBD 1, PSA 110.02, QED 0.72
Compound (SMILES): Cn1ncc2c(N[C@H]3C[C@@H](F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VQNKLBWLQSOGND-GUTXKFCHSA-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 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.42, ALogP 2.39, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](/C=C1\CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)COP(=O)(O)O
InChIKey: PIHUBYDDBLUDDL-KDRHPXAASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 756.8, ALogP 0.02, HBA 8, HBD 10, PSA 288.15, QED 0.03
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4cn[nH]c4)c3)c2cc1OC
InChIKey: OYHDNGCDWWAYLR-CYBMUJFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.46, ALogP 4.52, HBA 6, HBD 2, PSA 84.95, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2F)cc1
InChIKey: NOINBCBGQVXLBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.41, ALogP 4.87, HBA 4, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): C[C@@H](O)c1nc2c(N3CCCc4ncccc43)n[nH]c2nc1N1CCC2(CC1)Oc1ccccc1[C@H]2N
InChIKey: VLNOQZIBJQWTSW-WAIKUNEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 498.59, ALogP 3.32, HBA 9, HBD 3, PSA 129.31, QED 0.39
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ncsc2c1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: WEHBJHSPSCCVEH-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 518.4, ALogP 6, HBA 6, HBD 2, PSA 101.15, QED 0.3
Compound (SMILES): CC(C)Cn1cc(CCNC(=O)C(C)(C)C)c2ccc(-c3ccncc3)cc21
InChIKey: HUHHDNCPYJIQHN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.53, ALogP 5.06, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3OC(C)C)c3cc[nH]c3n1)CN(C)CC2
InChIKey: MIRVHXGHEVPRRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.57, ALogP 5.23, HBA 7, HBD 3, PSA 87.33, QED 0.35
Compound (SMILES): CC(C)CNCC(=O)N1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: APVNDFLPALAYNQ-OAQYLSRUSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): c1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCC4)cc3)cc2)cc1
InChIKey: PWNGHDASFZNUBZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 402.54, ALogP 5.96, HBA 4, HBD 1, PSA 33.73, QED 0.42
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(C(N)=O)ccc2OC(C)C)c(Cl)c1Cl
InChIKey: JXEQUIQDFKYUPS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.24, ALogP 3.77, HBA 3, HBD 3, PSA 97.21, QED 0.75
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc4cc(CN5C6CCCC5CC6)[nH]c4c3)ccc21
InChIKey: QXESJCDZQHCITR-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.53, ALogP 4.82, HBA 4, HBD 2, PSA 65.95, QED 0.5
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)n1
InChIKey: WOHPNZFTBWWWBX-UHFFFAOYSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 359.43, ALogP 3.46, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O)c(/C=C/c2cc(O)cc(O)c2)c1
InChIKey: HXUSTSZIDUABAO-MQQKCMAXSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 311.34, ALogP 3.49, HBA 4, HBD 4, PSA 89.79, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: IZJMRCTZDBCUHT-SFHVURJKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.3, ALogP 5.2, HBA 6, HBD 2, PSA 68.18, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCN(C)CC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RHWJIRJWGJAOBO-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 Kinase-Glo plus luminescent assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 624.68, ALogP 2.77, HBA 12, HBD 1, PSA 135.67, QED 0.25
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCC(c3ccccc3)c3ccccc3)cc2O1
InChIKey: DXDWVNUSAKQPCN-HSZRJFAPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 459.59, ALogP 4.98, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)OC[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DXHGTHGNSGZHTK-KFDFZNDVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Binding affinity to influenza A virus H1N1 (A/Norway/1758/07) neuraminidase using MUNANA as substrate assessed as inhibition constant
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 496.49, ALogP -0.66, HBA 10, HBD 6, PSA 190.03, QED 0.21
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1Cc1cn(CCc2ccccc2)nn1
InChIKey: MMAKGOYPKFFIQX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.59, ALogP 2.8, HBA 10, HBD 2, PSA 147.77, QED 0.28
Compound (SMILES): Cn1c(=O)ccn(Cc2nnc(-c3cccc(O)c3)s2)c1=O
InChIKey: FPCFQPUFZZDDET-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 316.34, ALogP 0.82, HBA 8, HBD 1, PSA 90.01, QED 0.77
Compound (SMILES): Cc1cncc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nc2)c1
InChIKey: RFZZEINQHDKOGI-CQSZACIVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 307.37, ALogP 4.76, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: KKWUMHRZBSGSJW-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.35, ALogP 2.84, HBA 5, HBD 2, PSA 107.33, QED 0.56
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC(C)C)cc(Cl)nc32)[C@@H]1O
InChIKey: XAMQFGYFSACDFJ-ZGCBHORLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.98, ALogP 1.69, HBA 10, HBD 5, PSA 176.26, QED 0.14
Compound (SMILES): CC1(C)CCc2c(-c3ccnc4[nH]ncc34)c(-c3ccc(F)cn3)nn2C1
InChIKey: VOGYVZKJFQBHNX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.41, ALogP 3.99, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): CN(C)c1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C(=O)O)cc4)nc32)cc1
InChIKey: XPBXABWEVNWUFM-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.41, ALogP 1.64, HBA 7, HBD 3, PSA 147.2, QED 0.45
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)cc(F)c1)c1cc2c(s1)CCCn1ncc(Br)c1-2
InChIKey: CKZZTXXXCNMNHR-QVNYQEOOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 507.4, ALogP 4.47, HBA 5, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1c(Cl)cccc1Cl
InChIKey: BIXPNFOIQKVAKZ-ROUUACIJSA-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 518.35, ALogP 4.34, HBA 7, HBD 4, PSA 127.53, QED 0.3
Compound (SMILES): O=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc2cc(O)c(O)c(O)c12
InChIKey: VJTCFOZGNAXEOB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 338.24, ALogP 2.73, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: ZEGAYEFHHFMZPU-QNGWXLTQSA-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 method
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 826.43, ALogP 8.34, HBA 10, HBD 3, PSA 151.95, QED 0.13
Compound (SMILES): N#C/N=C(\NCCCCCCS(=O)(=O)N(Cc1ccco1)C1CCCC1)Nc1ccncc1
InChIKey: NZJYMBVXZNKBSD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full-length recombinant human NAMPT (2 to 491 residues) expressed in Escherichia coli using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence based assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 472.62, ALogP 3.85, HBA 6, HBD 2, PSA 123.62, QED 0.21
Compound (SMILES): COc1cc(-n2cnc3cc(Br)ccc32)cc(OC)c1C(N)=O
InChIKey: ANQJLVHORSBOEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.21, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2C)s1
InChIKey: XGTNJPNIIDIFMS-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 6.698999881744385)
Descriptors: MW 375.84, ALogP 3.53, HBA 7, HBD 1, PSA 89.89, QED 0.7
Compound (SMILES): CCC(C)COc1sc(S(C)(=O)=O)c2c1CC(F)(F)[C@H]2O
InChIKey: HQXOCMVLSZMJFC-MHPPCMCBSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.41, ALogP 2.8, HBA 5, HBD 1, PSA 63.6, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: QQTRJZGGTODEON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 659.72, ALogP 0.41, HBA 11, HBD 4, PSA 212.53, QED 0.13
Compound (SMILES): O=C(NCc1cn2cc(CN3CCN(c4ccccc4)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: WSFTYAXCEPUANX-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 493.57, ALogP 2.59, HBA 8, HBD 1, PSA 87.25, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSCc2ccc(cc2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VULIIDBOQCEVCZ-ACPIDWHBSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1274.49
Compound (SMILES): CN(Cc1ccccc1)c1ccc2nc[nH]c(=O)c2c1
InChIKey: FEVMZBYZVUYNPE-UHFFFAOYSA-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 265.32, ALogP 2.56, HBA 3, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): N#CCC(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: QYDXMKYBVVPOEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2967 nM (pChEMBL 5.53000020980835)
Descriptors: MW 349.4, ALogP 2.27, HBA 5, HBD 3, PSA 113.49, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(CCOc2ccccc2)CC1
InChIKey: NZUDLYRTTDUGDI-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of N-terminal 6xHis-tagged human TEAD1 auto palmitoylation (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells by ABPP assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 259.35, ALogP 2.88, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cn1ncc2c(NC3(C)CCOCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: KFTSUOFDHZSIGS-INIZCTEOSA-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 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.48, ALogP 2.46, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCCNC3)c2c1
InChIKey: NNGUQRONEZILFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 232.71, ALogP 3.2, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cc(CN(C)C)c(C)cn4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: ARFKGOAWGZZHCX-HGVRHMOLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 808.32, ALogP 7.08, HBA 10, HBD 1, PSA 116.84, QED 0.11
Compound (SMILES): Cc1c(F)cc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1F
InChIKey: YKAWTHKTGSVXOF-IGEOTXOUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant GST tagged RIPK1 (1 to 327 residues) (unknown origin) expressed in baculovirus transfected Sf21 cells using dephosphorylated-MBP as substrate preincubated for 30 mins followed by substrate addition and measured upto 150 mins in presence of ATP by ADP-glo luminescent assay
Measurement: EC50 = 15.75 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.33, ALogP 2.77, HBA 4, HBD 0, PSA 39.82, QED 0.85
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2)c2cc(O)ccc12
InChIKey: VWGTXGVNXSQKOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 252.27, ALogP 2.22, HBA 3, HBD 2, PSA 65.98, QED 0.73
Compound (SMILES): Cc1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: IQDPKFXHMNEJFH-FCHUYYIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)c(C(F)(F)F)c1)C(C)(C)C
InChIKey: CRXCHGQBWVYJRX-LKUPVBHCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL (54 to 213 residues)/N-terminal Avi-tagged biotinylated-Elongin B (1 to 104 residues)/Elongin C (17 to 112 residues) (unknown origin) expressed in Escherichia coli cells immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 540.61, ALogP 3.27, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): CC(C)(C)CNc1ncc(C(N)=O)c(Nc2ccc(N)cc2)n1
InChIKey: QZEVFZFBHZYROH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 344.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.39, ALogP 2.36, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): CCCCCNc1ccc(-c2cccc(F)c2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DBHWGSLUDFLGRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.6, ALogP 6.79, HBA 2, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)c(Cl)c1
InChIKey: GPJWYYLEVMBAKU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 426.87, ALogP 5.06, HBA 6, HBD 2, PSA 103.59, QED 0.46
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCCCOc3ccccc3)c2)SC1=S
InChIKey: FTGFRQKQTYXALV-CYVLTUHYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.55, ALogP 4.21, HBA 6, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)N[C@@H](COC)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: ORHGVCVUBYEGQH-MHZLTWQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 518.68, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NC(C)(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: JOPFRLFSWATYBG-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.58, ALogP 3.43, HBA 8, HBD 2, PSA 136.06, QED 0.42
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(CNc3n[nH]c4ccccc34)c2)CC1
InChIKey: XLNVWSCPZSVIAA-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 = 8491 nM (pChEMBL 5.070000171661377)
Descriptors: MW 473.96, ALogP 4.43, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): O=C(N1CC2(CC[C@H](N3CCC(c4cc(Cl)ccc4Cl)CC3)C2)C1)C1(F)CC1
InChIKey: MTQWRYRGMQKLIF-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activation of human cloned muscarinic M4 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.38, ALogP 5.06, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): NC1(COc2cc(F)c3c(c2)CC(CNCCC2CN(c4ccc5c(n4)NC(=O)CO5)C(=O)O2)C3)CC1
InChIKey: KCZWEDWQXOSEMZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.55, ALogP 2.14, HBA 8, HBD 3, PSA 128.04, QED 0.44
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nc(Cl)cs2)CC1)c1c(F)cccc1Cl
InChIKey: VRRVKFUGTZSMEE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 551.44, ALogP 6, HBA 7, HBD 1, PSA 67.35, QED 0.37
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc4c(cnn4CCN4CCOCC4)c3)n2)c2ccccc21
InChIKey: IJJRUUFXHXUSTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.55, ALogP 4.06, HBA 8, HBD 1, PSA 73.03, QED 0.42
Compound (SMILES): Cn1c(-c2cc3cccc(OCC4CNC(=O)O4)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(N)CF)C3=O
InChIKey: FMFNHGMJLLUKKO-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human recombinant PAD4 using TSTGGRQGSHH peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by RapidFire mass spectroscopy analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 560.63, ALogP 3.39, HBA 8, HBD 2, PSA 116.64, QED 0.32
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1cccc(C(F)(F)F)c1)Nc1nccs1
InChIKey: VFKBMQBEGFDFNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 492.51, ALogP 3.64, HBA 9, HBD 1, PSA 102.66, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c(C)c1
InChIKey: FIBRHTROOFKCNR-FOQXAZQQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 549.67, ALogP 6.05, HBA 7, HBD 2, PSA 99.64, QED 0.27
Compound (SMILES): COc1cccc(CNC(=O)c2csc(-c3nnn(Cc4ccc(-c5nnc(C(F)(F)F)o5)cc4)n3)c2)c1
InChIKey: RQUAUUSNYAUZIJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 541.52, ALogP 4.46, HBA 10, HBD 1, PSA 120.85, QED 0.31
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCCCC1
InChIKey: NBHJTDRUDYWVLE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.56, ALogP 4.22, HBA 4, HBD 2, PSA 73.8, QED 0.61
Compound (SMILES): Fc1ccccc1C(c1nnn[nH]1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KWXRTBWEAXCUGW-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 > 48800 nM (pChEMBL 4.311999797821045)
Descriptors: MW 372.83, ALogP 2.9, HBA 5, HBD 1, PSA 60.94, QED 0.76
Compound (SMILES): COc1cc(/N=C(\N)N2CCN(c3cnc(-c4cccc(Cl)c4Cl)c(N)n3)CC2)ccc1C#N
InChIKey: MZIJBZJSXSVRKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 497.39, ALogP 3.68, HBA 7, HBD 2, PSA 129.68, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2(C3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: DGSZYDFMXWLKAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.55, ALogP 7.87, HBA 5, HBD 1, PSA 62.66, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QSASJLBACPWGFA-JVHFMXLWSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1811.06
Compound (SMILES): N#Cc1ccc(NC2CCCCC2(O)C(F)(F)F)cc1C(F)(F)F
InChIKey: JWYKVNCEXVVNTP-UHFFFAOYSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.28, ALogP 4.22, HBA 3, HBD 2, PSA 56.05, QED 0.78
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C(=O)Nc4ccc5[nH]ncc5c4)c4ccccc43)C2)C1
InChIKey: MUMLMEWEXZBZTM-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.48, ALogP 3.51, HBA 5, HBD 2, PSA 95.91, QED 0.49
Compound (SMILES): O=C(NCc1cn2cc(CNc3ccc(Cl)cc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: CKZJQTBFHKYIGO-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 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.91, ALogP 3.54, HBA 7, HBD 2, PSA 92.8, QED 0.41
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: NHTKCPNTIPXDDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 617.61, ALogP 7.49, HBA 9, HBD 1, PSA 100.91, QED 0.14
Compound (SMILES): CC[C@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1
InChIKey: SCJXQZZYGYLKJG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.42, ALogP 2.4, HBA 7, HBD 3, PSA 101.88, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1
InChIKey: QUMKPAPQXBIUSL-KRXBUXKQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 43.51 nM (pChEMBL 7.360000133514404)
Descriptors: MW 275.31, ALogP 3.11, HBA 4, HBD 1, PSA 68.87, QED 0.45
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)O[C@H](C)c1ccccc1
InChIKey: DZOQSSRBOZUSTP-GOSISDBHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.62, ALogP 3.8, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: YOAPYPDSJNOZGJ-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 3367.85
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccncc2OC)s1
InChIKey: HETVQMNPICCRFQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.4, ALogP 2.57, HBA 8, HBD 1, PSA 99.12, QED 0.75
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.[Na+]
InChIKey: VGTZMPFNOSUHJZ-PMZUHCFUSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.54, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1c[nH]c2ccccc12
InChIKey: UPMLRDPJAFMAPT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 285.73, ALogP 4.47, HBA 1, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCCN(C(=O)C3CC3)C2)n1
InChIKey: QBROFJFJPQJMEQ-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.6, ALogP 4.75, HBA 7, HBD 1, PSA 99.73, QED 0.42
Compound (SMILES): Nc1ccc(Cl)cc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SNWNZTLWPJKTEO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused FXR LBD (unknown origin) transfected in HEK293T cells co-transfected with Peak12-Gal4UAS-luciferase reporter assessed as receptor transactivation incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 373.93, ALogP 3.79, HBA 3, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): N#CSCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: AHGIFHCAUNNLPO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 328.82, ALogP 4.32, HBA 3, HBD 0, PSA 44.1, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: LVNSGMNVHQCPAA-QSCHNALKSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 924.55, ALogP 7.95, HBA 11, HBD 2, PSA 166.11, QED 0.08
Compound (SMILES): CN1CC[C@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-PJCWUCBCSA-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 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCCN(C3CCOC3)C2)s1
InChIKey: IEQMWYUTDGVAMD-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 6.698999881744385)
Descriptors: MW 531.04, ALogP 3.85, HBA 10, HBD 1, PSA 111.59, QED 0.46
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccnc2)CC1)c1c(F)cccc1Cl
InChIKey: XJEVNJMNQFZYIQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 510.97, ALogP 5.28, HBA 6, HBD 1, PSA 67.35, QED 0.45
Compound (SMILES): CC(C)c1cccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)O)c4)C3)c2)c1
InChIKey: ICWXTEXSBQZORD-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 521.68, ALogP 6.29, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): CC(=O)NCCc1ccc(NC(=O)c2ccc(O)c(O)c2)c(O)c1
InChIKey: FQRMAJBDQCYHAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.34, ALogP 1.73, HBA 5, HBD 5, PSA 118.89, QED 0.54
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Cc1cnccn1
InChIKey: LWTHBEKWTHACJP-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.58, ALogP 1.63, HBA 10, HBD 3, PSA 171.94, QED 0.25
Compound (SMILES): CCC(c1ccc(C(=O)Nc2ccc(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: VVRMCFABALKPCP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 163.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 499.59, ALogP 4.94, HBA 6, HBD 2, PSA 93.25, QED 0.33
Compound (SMILES): Fc1cccc2c1OC1(C=C2)CCNCC1
InChIKey: NHAJKCMYVMZQMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 219.26, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIKey: PHOMMXJDCXTWKV-XKZIYDEJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (978 to 1408 residues) (unknown origin) using pEY (4:1) as substrate for 20 min in the presence of ATP by ELISA method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 539.46, ALogP 5.07, HBA 10, HBD 0, PSA 179.91, QED 0.18