lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC(C)N1.Cl
InChIKey: CVQBOQAHCKRFOF-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.44, ALogP 1.69, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CC(O)CNC(=O)C1CCCN(C(=O)c2ccc(NC(=O)N[C@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1
InChIKey: QOFDHHKZSXWKGI-KQNOVARGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 528.67, ALogP 4.05, HBA 4, HBD 4, PSA 110.77, QED 0.45
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCCNC(C)=O)cn5)c4Cl)cccc32)c(Cl)cc1CNCCNC(C)=O
InChIKey: PIJVIUDSHUSULV-YTTGMZPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 734.68, ALogP 5.23, HBA 9, HBD 5, PSA 155.6, QED 0.1
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3c(cnn3C)c2)s1
InChIKey: ANHCIDYAAYLMQO-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.43, ALogP 3.06, HBA 8, HBD 1, PSA 94.82, QED 0.58
Compound (SMILES): O=C(Cc1noc(COc2ccc(-c3ccc(Cl)cc3)cc2)n1)NO
InChIKey: NSZDHEGYOHLHCI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 18730 nM (pChEMBL 4.730000019073486)
Descriptors: MW 359.77, ALogP 3.02, HBA 6, HBD 2, PSA 97.48, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: KIJMKDJHGVHMBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 797.78, ALogP 3.15, HBA 14, HBD 4, PSA 218.66, QED 0.1
Compound (SMILES): COc1cccc(C(=O)N2CCc3c(nc(-c4cccc5[nH]ccc45)nc3N3CCOC[C@H]3C)C2)c1
InChIKey: KXICJWMPOVVMMW-GOSISDBHSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 483.57, ALogP 4.06, HBA 6, HBD 1, PSA 83.58, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N(C)C)ccc3n2CCC(C)C)cc1
InChIKey: RIBGGMPGSBMYKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 409.53, ALogP 5.13, HBA 5, HBD 0, PSA 56.59, QED 0.52
Compound (SMILES): COCC(NCc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: SCXGELKJOAZSEC-ZFOACGMSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 770.73, ALogP 6.12, HBA 11, HBD 1, PSA 122.5, QED 0.09
Compound (SMILES): O=C(Nc1cccc2cnccc12)N1CCC[C@H]1CNc1ccc(Br)cc1
InChIKey: ZIYARYDACMXWNW-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation of human TRPV1 expressed in HEK293F cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 425.33, ALogP 5.11, HBA 3, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): COCCNC(=O)c1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: HOTHCANWKFWZEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 440.5, ALogP 3.69, HBA 5, HBD 1, PSA 74.77, QED 0.59
Compound (SMILES): COc1ncc(-c2cc(Oc3ccc(/N=N/c4ccc(Oc5cc(-c6cnc(OC)c(NS(=O)(=O)c7ccc(F)cc7F)c6)cc6c(C)ncnc56)cc4)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZXOIHJSAGGLCHH-AZGLQUJLSA-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 under dark condition by ADP-Glo luminescent assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 1095.09
Compound (SMILES): CCCCN(CC)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VTDACPBKFBJJJB-UHFFFAOYSA-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 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 599.59, ALogP 5.98, HBA 3, HBD 1, PSA 103.72, QED 0.25
Compound (SMILES): COc1cc(F)cc(CNc2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1
InChIKey: GIBZVZNQAZPXFB-ODLFYWEKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.39, ALogP 4.27, HBA 3, HBD 3, PSA 66.15, QED 0.59
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCO)c(=O)c2cc1F
InChIKey: CHFGLMDEICGJBR-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 494.66, ALogP 5.36, HBA 6, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCC(=O)CC3)nc2)n1
InChIKey: DETJRERLPGJLHX-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 537.6, ALogP 2.65, HBA 10, HBD 2, PSA 166.02, QED 0.41
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CO[C@@H](C)C2)s1
InChIKey: NJXCJEQFWHPMHW-RYUDHWBXSA-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 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): O=C1C(=O)N2CCc3cc4c(c5c3c2c1c1ccccc15)OCO4
InChIKey: FMLHJJVSHOCVAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 317.3, ALogP 2.81, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1c(NCc2ccc(OCc3ccc(F)cc3)c(CNCCO)c2)cccc1-c1ccccc1
InChIKey: NJBHJLIXHLBXAK-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 486.59, ALogP 5.77, HBA 5, HBD 3, PSA 62.75, QED 0.22
Compound (SMILES): O=C1NC(NC2CCCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SKKBUBMBPCJYKW-YBEGLDIGSA-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 354.48, ALogP 3.83, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: VBFJVFAVERSUCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.39, ALogP 2.09, HBA 8, HBD 1, PSA 99.28, QED 0.85
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: MYMMAYKVQURKJF-ATBXCTFTSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK292T cells incubated for 24 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 861.08, ALogP 7.83, HBA 10, HBD 4, PSA 183.94, QED 0.07
Compound (SMILES): CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIKey: YOBLOMMNBGNDQN-GPANFISMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 596.11, ALogP 5.31, HBA 9, HBD 2, PSA 103.33, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: DFPWEOAOFAQGNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 4.11, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: ZFPJYDLSHRUSSK-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 549.69, ALogP 4.23, HBA 5, HBD 3, PSA 111.73, QED 0.24
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: YAHKLZWRTFAXGN-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 518.62, ALogP 4.03, HBA 10, HBD 2, PSA 121.54, QED 0.43
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1CC(=O)NCCc1ccccc1
InChIKey: OEWKMWSGGUJKSL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.42, ALogP 1.77, HBA 5, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: WPOPGSXQYDGZMI-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.81, ALogP 3.27, HBA 7, HBD 2, PSA 118.31, QED 0.48
Compound (SMILES): CC(C)C1(CCN(Cc2ccc(N(C)C)cc2)C(=O)c2ccco2)CCOC(C)(C)C1
InChIKey: XUAJYFDMEHVNTH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 426.6, ALogP 5.61, HBA 4, HBD 0, PSA 45.92, QED 0.55
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)Nc2ccncn2)cc1)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIKey: HUIINGSTUYTZJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human biotinylated NSD2 (208 to 368 residues) expressed in Escherichia coli BL21(DE3) by SPR assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.48, ALogP 3.11, HBA 6, HBD 2, PSA 113.52, QED 0.6
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC(OC)C5)cn4)sc23)c(F)c1
InChIKey: HRFPJIFLJCRBPN-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 695.75, ALogP 7.06, HBA 10, HBD 1, PSA 107.81, QED 0.15
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)NCCc1ccc(O)c(O)c1
InChIKey: YAJMQRDHVNIPEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.9, HBA 5, HBD 3, PSA 82.45, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)c2nonc12
InChIKey: AHISTVNZVIHZLD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using PRPP as substrates incubated in presence of ATP by fluorimetric plate reader analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 554.61, ALogP 2.52, HBA 10, HBD 2, PSA 159.63, QED 0.2
Compound (SMILES): CNc1cc[n+](CC(=O)Nc2ccc3c(c2)ncn3-c2ccccc2OC)cc1.O=C[O-]
InChIKey: IJGCYSODLFZLPC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.45, ALogP 3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccccc3)c12
InChIKey: WOXYDQWTNBBLCI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.38, ALogP 2.67, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CS(=O)(=O)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C(F)(F)F
InChIKey: HKAKHZORQUVEMQ-FVDCJOIDSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 422.33, ALogP -2.97, HBA 8, HBD 6, PSA 182.49, QED 0.25
Compound (SMILES): CC(NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC5)cc4n3)cc12)c1ccc(F)cc1
InChIKey: BYKKDOFHQVFGOO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 496.55, ALogP 4.87, HBA 6, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): COc1cccc(-c2cc(N[C@H]3CC[C@H](N)C3)n3nccc3n2)c1
InChIKey: RIEFJMWMWCVBPX-KBPBESRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.4, ALogP 2.7, HBA 6, HBD 2, PSA 77.47, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(C(=O)NCCc3ccc(C(=O)N4CC(OC)C4)cc3)o2)cc1OC
InChIKey: PSWUINCEFNVWFR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.49, ALogP 2.2, HBA 8, HBD 1, PSA 116.02, QED 0.51
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1=O
InChIKey: VBBXMHIUOFXWPT-LHBGFZBUSA-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 470.49, ALogP -1.23, HBA 11, HBD 4, PSA 173.65, QED 0.36
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCC1
InChIKey: YODZFSMGOHOZRM-DZGUVLCISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.56, ALogP 4.04, HBA 6, HBD 1, PSA 66.82, QED 0.7
Compound (SMILES): O=C(Cc1cccc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(F)c2)cc1
InChIKey: SKRYDVAXTXLGRI-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 426.47, ALogP 3.37, HBA 5, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): Cc1cc(Nc2ccc(-n3cccn3)cc2)c2cc(Br)ccc2n1
InChIKey: UAGZIUJLWCWRAT-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 379.26, ALogP 5.24, HBA 4, HBD 1, PSA 42.74, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CC3c3nc4ccccc4n3C)nc21
InChIKey: LHMAOXGKXICDLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH58261 from recombinant human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 385.43, ALogP 3.03, HBA 8, HBD 1, PSA 96.15, QED 0.51
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3ncccc23)s1
InChIKey: WDMRNYJOCCEKOO-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 377.43, ALogP 3.72, HBA 7, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)o1
InChIKey: JMSBPALRPPPUGB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 447.54, ALogP 4.1, HBA 5, HBD 1, PSA 89.01, QED 0.59
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1cccnc1
InChIKey: LOJHIUOKNYUPSB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.32, ALogP 2.57, HBA 3, HBD 1, PSA 55.98, QED 0.84
Compound (SMILES): COc1cccc(Cn2nc(CNCc3ccc4ccccc4c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: FIYZFQPDVFYJFD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 629.16, ALogP 8.42, HBA 7, HBD 1, PSA 70.43, QED 0.16
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)C1Cc2ccccc2C1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: UIFLNVUFMSZZEP-VDWCGFTNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 615.73, ALogP 1.72, HBA 7, HBD 4, PSA 155.47, QED 0.28
Compound (SMILES): Cn1nc(N2CCC(=O)NC2=O)c2ccccc21
InChIKey: LEODGVRUTOHQBX-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 244.25, ALogP 1.02, HBA 4, HBD 1, PSA 67.23, QED 0.81
Compound (SMILES): Oc1cc(O)cc(/C=C/c2cc(-c3ccoc3)ccc2O)c1
InChIKey: RQYRGOGJQLBVAY-OWOJBTEDSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2-alpha assessed as reduction in relaxation of pBR322 DNA measured after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 294.31, ALogP 4.23, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): O=C1NC(NC[C@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-YMDFIQGPSA-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 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CN(Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)CC(C)(C)C
InChIKey: BDIVJOGLSITVLK-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 432.53, ALogP 2.75, HBA 7, HBD 1, PSA 84.01, QED 0.51
Compound (SMILES): Cc1cc(COc2cccc3c2CCC3)ccc1CCC(=O)O
InChIKey: DMPMOVJTIUBBJN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.39, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)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)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MACSEAVIJARWEH-PUZUXODDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1678.9
Compound (SMILES): CC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4Cl)n[nH]c3n2)CC1
InChIKey: KIHHBBIGJAYTQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.9, ALogP 2.45, HBA 8, HBD 3, PSA 122.63, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C2CC(=O)NCCNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIKey: RQMPUVOCVCTFQB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.49, ALogP 0.75, HBA 6, HBD 4, PSA 142.16, QED 0.36
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: ZHQOZZGRYBFWOA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.25, ALogP 6.75, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): CCNCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN)cc1
InChIKey: GVFHJKCPJURGNI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 2.84, HBA 7, HBD 3, PSA 94.78, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4c(OC)cccc4[nH]3)[nH]n2)cc1Cl
InChIKey: AWJYENZFGUBGJN-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 397.82, ALogP 3.88, HBA 5, HBD 3, PSA 104.92, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O
InChIKey: YSLVYCWXAPPBIQ-YILQRMSXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.61, ALogP 3.84, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): OCC1OC(n2cnc3c(Br)c(Br)c(Br)c(Br)c32)CC1O
InChIKey: VQNVMWNZONLRRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 549.84, ALogP 3.73, HBA 5, HBD 2, PSA 67.51, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)c1
InChIKey: ZNTICKMCJPUPFO-HCGLCNNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 638.82, ALogP 3.86, HBA 10, HBD 3, PSA 155.03, QED 0.25
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc(C#N)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: JWWFXZGGNZJHHG-RQXXJAGISA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 460.45, ALogP 0.54, HBA 11, HBD 4, PSA 177.13, QED 0.34
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)C1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1CF
InChIKey: YLVKHSLTGRFFCC-WFOIPNHPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 781.93, ALogP 5.05, HBA 5, HBD 3, PSA 127.92, QED 0.19
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C(=O)O)cc21)C(C)(C)C
InChIKey: GBZVZRZMBVGQRM-MRVPVSSYSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 262.31, ALogP 2.63, HBA 3, HBD 2, PSA 75.09, QED 0.87
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccccc5)c(NS(C)(=O)=O)c4)c3c2)cc1
InChIKey: XJWYAGQKIQWREH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 568.7, ALogP 5.41, HBA 6, HBD 3, PSA 108.36, QED 0.22
Compound (SMILES): COc1ccccc1-c1ccc(C(C)C(=O)O)cc1C(F)(F)F
InChIKey: IRHOQRCCGFLTCQ-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 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(N3CCN(CCO)CC3)cc2O1
InChIKey: SWEKWERPAFUBOL-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 478.55, ALogP 2.4, HBA 9, HBD 3, PSA 129.98, QED 0.49
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: URJZSMKRGBGVSM-ZZLFBYIISA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of recombinant SARS-CoV-2 Native Main protease expressed in Escherichia coli using MCA-labeled substrate by FRET-based assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 560.16, ALogP 8.56, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): COc1cccnc1S(=O)(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: GLRGXCIUVAKLRJ-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 343.33, ALogP 3.55, HBA 4, HBD 0, PSA 56.26, QED 0.85
Compound (SMILES): CCCCNC(=O)CNc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1
InChIKey: DALJORPGDUPLPV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 378.4, ALogP 0.69, HBA 5, HBD 4, PSA 116.4, QED 0.39
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc([S+]([O-])CC(=O)O)cc2)c1
InChIKey: YETPBDVDEKSIIW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 62.79 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.61, ALogP 5.16, HBA 5, HBD 1, PSA 88.05, QED 0.39
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3OCC3CCC3)cc21
InChIKey: VVMQDKAADOZMFO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.85, ALogP 5.3, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4cc(F)ccc4F)n3)cc21
InChIKey: PUWCHUIHQZGKGE-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.47, ALogP 3.67, HBA 9, HBD 4, PSA 138.09, QED 0.3
Compound (SMILES): COc1c(NCc2ccc(OCc3cccc(C#N)c3)c(CNCCNC(C)=O)c2)cccc1-c1ccccc1
InChIKey: MZCCFGKLPSTLKS-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 534.66, ALogP 5.65, HBA 6, HBD 3, PSA 95.41, QED 0.19
Compound (SMILES): CCC(=O)N[C@@H]1CC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLDZQAMPUPORQT-JFCYTAHASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1192.39
Compound (SMILES): Cc1ccn2c(c1)nc1c3ccccc3nc(-c3ccccc3)c12
InChIKey: SHLQZZATFUAAQI-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 5.01, HBA 3, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccc(F)c(F)c3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: AAFCQPLQQXESIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 12655 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.57, ALogP 5.16, HBA 6, HBD 1, PSA 67.6, QED 0.25
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1ccc(Cl)nc1)C(=O)c1cc(F)ccc1F
InChIKey: PVCSUBILCKPSQX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 15340 nM (pChEMBL 4.809999942779541)
Descriptors: MW 420.24, ALogP 5.59, HBA 3, HBD 0, PSA 47.03, QED 0.3
Compound (SMILES): Cc1cc(CCCN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GAWFKJAKVCTNQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.49, ALogP 4.97, HBA 4, HBD 1, PSA 87.15, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3cccnc3)nc2N)cc1
InChIKey: PNVDDSYVPTVEAJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.46, ALogP 2.01, HBA 8, HBD 4, PSA 153.84, QED 0.34
Compound (SMILES): CN(C(=O)N1CCC(CC(=O)N(c2ccccc2)C2CCCCC2)(C(=O)O)CC1)c1ccc(F)cc1
InChIKey: VSZMXODQHGRVPG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of ([125I]-Tyr4)-Angiotensin-II from recombinant human AT2R by gamma scintillation counter assay
Measurement: Ki = 0.382 nM (pChEMBL 9.420000076293945)
Descriptors: MW 495.6, ALogP 5.3, HBA 3, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)cc1
InChIKey: RARRLXUOSQAQTO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.52, ALogP 4.38, HBA 5, HBD 2, PSA 71.42, QED 0.46
Compound (SMILES): O=C(O)c1nccn1CCS(=O)(=O)c1ccccc1
InChIKey: XYDYGNPYVAPKKE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.31, ALogP 1.06, HBA 5, HBD 1, PSA 89.26, QED 0.88
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(-c2cc(F)cc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: CRHYKOKAOCFFLD-UHFFFAOYSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.34, ALogP 2.97, HBA 4, HBD 2, PSA 83.54, QED 0.58
Compound (SMILES): OC[C@@H](O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: PQQOKJLKOKGORT-HNNXBMFYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.39, ALogP 4.16, HBA 8, HBD 5, PSA 115.22, QED 0.3
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: CQQFCBITQKNHPX-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 547.66, ALogP 3.19, HBA 11, HBD 2, PSA 124.78, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1Br
InChIKey: UXJRPZAGNVLMLS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.33, ALogP 2.74, HBA 7, HBD 0, PSA 101.11, QED 0.56
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCCCC(=O)O)cc4)cc23)c1
InChIKey: JOKPFQGWKKRGJI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 428.54, ALogP 5.37, HBA 4, HBD 2, PSA 82.11, QED 0.35
Compound (SMILES): O=C1NCc2c1c1c3cccc(O)c3[nH]c1c1[nH]c3ccccc3c21
InChIKey: DBWHLOMYCVLPAO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: OBEPVKXFRQZDCB-LSLRLJNXSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1766.19
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCC(c3ccccc3)c3ccccc3)cc2O1
InChIKey: DXDWVNUSAKQPCN-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.59, ALogP 4.98, HBA 5, HBD 2, PSA 67.79, QED 0.42
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(Br)cc1
InChIKey: QHZWEMYLRQTCHK-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 771.62, ALogP 5.54, HBA 6, HBD 3, PSA 147.56, QED 0.23
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QCHDHJOEPUQALZ-ZSOIEALJSA-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 = 9752 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.42, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2CCOCC2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: JDYJZCFGKARTFU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.48, ALogP 1.15, HBA 8, HBD 3, PSA 128.37, QED 0.54
Compound (SMILES): CCCCCNc1ccc(Br)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QQBDWGBYKZFTOZ-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 = 455.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.41, ALogP 5.75, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): O=C1COc2ccc(N3CC(CCCNC4Cc5ccc(Cl)cc5C4)OC3=O)nc2N1
InChIKey: QULNBEHUNMRDOZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.9, ALogP 2.93, HBA 6, HBD 2, PSA 92.79, QED 0.67