lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4cc(Br)ccc34)C(=O)NC2=O)cc1
InChIKey: UPRBGBAQCBAQAE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 489.37, ALogP 4.57, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccccc1
InChIKey: DIGFSGPGNAHCKT-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.57, ALogP 2.91, HBA 8, HBD 3, PSA 146.16, QED 0.28
Compound (SMILES): CCC(C(=O)Nc1ccc(/C=C/C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: BMEPAMHXMUVZJW-CCEZHUSRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.48, ALogP 4.45, HBA 4, HBD 3, PSA 97.11, QED 0.4
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: LEFKFKCAMVAURB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.6, ALogP 2.28, HBA 8, HBD 1, PSA 97.87, QED 0.48
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(C1CC1)CC2
InChIKey: NCQKIKYQHVNIMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.55, ALogP 2.88, HBA 7, HBD 0, PSA 68.54, QED 0.54
Compound (SMILES): NCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: TXECHUJQVZWGLU-INIZCTEOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.45, ALogP 2.5, HBA 6, HBD 4, PSA 152.09, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: MNULHNJDCIVGAO-JAXRLVAPSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to NanoLuc fused Snap CXCR1 (unknown origin) expressed in HEK293 cell membrane assessed as dissociation constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1042.97
Compound (SMILES): Cn1cc(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: MSQXMBXEWALYGG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.39, ALogP 3.46, HBA 4, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): CNc1nc(NC[C@](C)(N)c2ccccc2)nc2c1cnn2C
InChIKey: NJKQEGSCWBJSDV-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 311.39, ALogP 1.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): O=C1Nc2ccc(NCc3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: DYCCSMYQSPZHCH-PDGQHHTCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 315.38, ALogP 4.12, HBA 2, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NYGQAXDCQZTLSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.03, ALogP 2.93, HBA 4, HBD 2, PSA 132.82, QED 0.43
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(O)cc4)c3c(=O)[nH]2)ccc1F
InChIKey: SPXLTXBPZDIKJT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP-1 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.46, ALogP 3.77, HBA 5, HBD 3, PSA 104.31, QED 0.39
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: LLNURPOWMDHYAG-LIONHTAISA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 562.51, ALogP 5.56, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): C#Cc1cc[n+](C)cc1
InChIKey: WXYZEVYJGPBUNG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S double mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 118.16, ALogP 0.49, HBA 0, HBD 0, PSA 3.88, QED 0.34
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3ccccc23)cc1
InChIKey: YWCFECFIMPYNMP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (181 to 506 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 5827 nM (pChEMBL 5.239999771118164)
Descriptors: MW 350.42, ALogP 4.9, HBA 3, HBD 0, PSA 45.79, QED 0.53
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc3ccccc3c2)cc1.[I-]
InChIKey: ZJNHKRJZSPKDJR-CALJPSDSSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 1004 nM (pChEMBL 6)
Descriptors: MW 374.55, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1cccc(Cl)c1
InChIKey: IURDZXWYYGBBOU-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 386.81, ALogP 3.22, HBA 3, HBD 3, PSA 100.87, QED 0.61
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: PKBNTMLJKDPPHG-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: WGNOBABJFGDWGX-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 367.81, ALogP 4.91, HBA 2, HBD 3, PSA 56.92, QED 0.57
Compound (SMILES): CC(=O)NC(CC(=O)Nc1nc(C(C)=O)cs1)c1ccc(C)cc1
InChIKey: JXICZAUTBOBMMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 345.42, ALogP 2.86, HBA 5, HBD 2, PSA 88.16, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N4CCCC4)ccc3n2CCC(C)C)cc1
InChIKey: QYXWJSDYNHWKGY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 435.57, ALogP 5.67, HBA 5, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: CRLNRKLEXXPAHH-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.54, ALogP 2.65, HBA 9, HBD 3, PSA 110.08, QED 0.44
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1NCC1CC1
InChIKey: GAQZBUDOECZPKY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced IL-1beta level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.44, ALogP 1.87, HBA 8, HBD 2, PSA 106.21, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(NCc3cnc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: IWJWNLDUWMMKBY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 4104.2 nM (pChEMBL 5.389999866485596)
Descriptors: MW 552.98, ALogP 5.37, HBA 9, HBD 4, PSA 138.33, QED 0.19
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3C[C@@H](C)N[C@@H](C)C3)nc2N1C1CCCC1
InChIKey: UBHSIXJDGMNJFU-JXALWOEJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 813.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 576.75, ALogP 3.3, HBA 9, HBD 2, PSA 106.17, QED 0.51
Compound (SMILES): CCNC1=N/C(=N/c2c(Cl)cccc2Cl)CN1.Cl
InChIKey: SDOYEIKPEQBRHB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2 cardiac ion channel transfected in HEK cells by automatic patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.15, ALogP 2.59, HBA 3, HBD 2, PSA 48.78, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2cncc(N)c2)cc1F
InChIKey: SPCLOPNFCHBEKH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 213.22, ALogP 2.34, HBA 3, HBD 1, PSA 62.7, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(OCc4ccccc4)cc3)c2)cc1
InChIKey: BIFRNKHUZHRQGI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 453.5, ALogP 4.38, HBA 5, HBD 3, PSA 100.55, QED 0.27
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: YXHUKYMJGBZBNB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.43, ALogP 4.51, HBA 6, HBD 0, PSA 49.81, QED 0.65
Compound (SMILES): Clc1ccc2c(NCCCCCN3c4ccccc4Sc4ccccc43)c3c(nc2c1)CCCC3
InChIKey: ICNPKYKIVQPEDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.11, ALogP 8.65, HBA 4, HBD 1, PSA 28.16, QED 0.26
Compound (SMILES): CN(C)C12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: NBTJWRPKGNQBJS-FXBPXSCXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5006 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.57, ALogP 3.37, HBA 6, HBD 2, PSA 69.62, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc3c(c2)CCN3)cc1-c1cnc(N)nc1
InChIKey: UVVIYPFVEPOGEX-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P10820
Assay: Binding affinity to CM5 chip immobilised recombinant mouse perforin expressed in baculovirus-infected Sf21 cells by SPR analysis
Measurement: Kd = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 366.45, ALogP 2.84, HBA 6, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)CCCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
InChIKey: VNFKTHQLIBPFNF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 771.97, ALogP 6.16, HBA 13, HBD 3, PSA 177.35, QED 0.03
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3=CCOCC3)nc(N3CCCCC3)n2)cn1
InChIKey: GNFQLTOJJMPMQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.42, ALogP 3.25, HBA 7, HBD 1, PSA 90.05, QED 0.86
Compound (SMILES): CC#CC(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6cccc(C#N)c56)c(C)cc4c32)C[C@H]1CC#N
InChIKey: IXNMALJNXBUMRW-FPZUYOOISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 667.79, ALogP 7.05, HBA 8, HBD 0, PSA 111.07, QED 0.18
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(C)c2Br)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QBZFYCNQSUHCSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 539.46, ALogP 3.21, HBA 8, HBD 5, PSA 137.5, QED 0.15
Compound (SMILES): CCN(c1cc(-c2cccc(N(Cc3ccccc3)C(=O)c3cc(C(C)C)c(O)cc3O)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OMNQWSMEPLWRLA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 756.94, ALogP 8.28, HBA 7, HBD 4, PSA 135.2, QED 0.1
Compound (SMILES): C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6COC6)c5)cc34)CC2)nc1
InChIKey: ZNRLUMAQXXGHLH-LJAQVGFWSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha D842V mutant (unknown origin)
Measurement: IC50 < 4.5 nM (pChEMBL 8.347000122070312)
Descriptors: MW 554.63, ALogP 2.72, HBA 11, HBD 1, PSA 115.52, QED 0.32
Compound (SMILES): CNc1ccc2ccc(N(CC[C@H](N)C(=O)O)C(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: HAUIGOXTLZUKNI-ZDFWUKLQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 616.64, ALogP 0.46, HBA 14, HBD 6, PSA 232.79, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ZJKHTEQJJSKQFO-OKMGLPTBSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to biotinylated recombinant LC3B (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 4198.82
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](F)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: LKUILOJELWBGMK-JSOSNVBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 682.81, ALogP 5, HBA 6, HBD 1, PSA 72.02, QED 0.2
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCCN(c2c(-c3c(Cl)cccc3Cl)noc2C(C)C)CC1
InChIKey: HHXYXRSXQIHPBZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 622.42, ALogP 9.57, HBA 6, HBD 0, PSA 58.54, QED 0.2
Compound (SMILES): Fc1cc(-c2cncc(C3OCCO3)c2)ccc1C(F)(F)F
InChIKey: NCWBQORETDKWPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 313.25, ALogP 3.95, HBA 3, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CCC#N
InChIKey: QLPWFQPHRAFDGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 366.47, ALogP 2.22, HBA 8, HBD 1, PSA 85.9, QED 0.87
Compound (SMILES): CC(C)(N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIKey: FGEMOPHGAWQYQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 633.61, ALogP 6.38, HBA 3, HBD 2, PSA 112.51, QED 0.19
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: LXLBBUVOJZCVFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 526.1, ALogP 4.96, HBA 6, HBD 2, PSA 65.04, QED 0.33
Compound (SMILES): CCOc1noc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)n1
InChIKey: SRDLWBLWLYRNNX-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.51, ALogP 2.68, HBA 8, HBD 5, PSA 176.16, QED 0.23
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1cccc(Cl)c1
InChIKey: QOSIJVVNNGXEKE-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.8, ALogP 4.1, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): Nc1ccc2cc(OCCCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: ACACLBVANBRSEW-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.005% Tween20 and 2% DMSO by fluorescence polarization assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.52, ALogP 3.98, HBA 9, HBD 2, PSA 126.99, QED 0.32
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-GKOSEXJESA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(C#N)cc1
InChIKey: VXVKNMLURMSAFK-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.39, ALogP 2.21, HBA 6, HBD 1, PSA 87.78, QED 0.79
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn6c5CCCC6)cc4n3)cc2)CC1
InChIKey: BILZSKGVWPTZLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.58, ALogP 5.38, HBA 6, HBD 1, PSA 58.87, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: JKUFINLZPLTWFZ-NRFANRHFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3723.92 nM (pChEMBL 5.429999828338623)
Descriptors: MW 570.12, ALogP 4.5, HBA 7, HBD 6, PSA 140.3, QED 0.12
Compound (SMILES): COc1ccc2[nH]cc(CCn3cc(NC(=O)c4cc(C)ccc4-n4nccn4)cn3)c2c1
InChIKey: UMMNYAAWBBOFSP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 > 4458 nM (pChEMBL 5.35099983215332)
Descriptors: MW 441.5, ALogP 3.76, HBA 7, HBD 2, PSA 102.65, QED 0.4
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc(OC)c1OC
InChIKey: CLFJSQILDVYGBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: GRFZAQHYQUHCHX-FGZHOGPDSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 645.13, ALogP 5.39, HBA 7, HBD 1, PSA 90.9, QED 0.35
Compound (SMILES): COc1cccc(CN2/C(=C/C(C)=O)Sc3ccc(O)cc32)c1
InChIKey: FWVIJMBZQGDXNQ-LSCVHKIXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using ERMRPRKRQGSVRRRV as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.41, ALogP 3.94, HBA 5, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1cnc[nH]1
InChIKey: GJKJRHCPSRGVLC-IDUWFGFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CC[C@H]1[C@@H](O)C2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-OBLUUIDRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2cccc(F)c2-c2ccccc2)CC1
InChIKey: CUZBNCPQNUFDMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(F)c2)=C1C
InChIKey: LFFOSYCDXFBVFR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.89, ALogP 4.46, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCCCC2)cc1
InChIKey: UXXOYONVZZWOBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound for 6 hrs followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.45, ALogP 4.08, HBA 4, HBD 3, PSA 93.45, QED 0.69
Compound (SMILES): CC(=O)NCc1cc2ccccc2n1C1CCN([C@H]2CC[C@@H](C(C)C)CC2)CC1
InChIKey: VEFKNVILUVRTOC-GRGXKFILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 24.32 nM (pChEMBL 7.610000133514404)
Descriptors: MW 395.59, ALogP 5.13, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): Cc1cccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)s2)c1
InChIKey: YVQZYMNMURBHGT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 361.47, ALogP 3.3, HBA 5, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NCc5ccccc5)c4)C3)c2)cc1
InChIKey: DLKPWZHCUBTJTF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 610.82, ALogP 7.52, HBA 4, HBD 1, PSA 75.71, QED 0.2
Compound (SMILES): CCC(C(C)=O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(C(F)(F)F)c1
InChIKey: VMUPNOJCVURCSS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 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 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 375.22, ALogP 6.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: DGHMFYHSNOIJHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 34.53 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.51, ALogP 3.05, HBA 7, HBD 4, PSA 116.4, QED 0.44
Compound (SMILES): Nc1ncc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)cn1
InChIKey: XNWRZAZVQKFHKW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.35, ALogP 3.49, HBA 5, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: NMMQJLYMIJYIAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 566.03, ALogP 6.73, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(N(CC)CC)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: XSQQJCUZTJQSQL-OAQYLSRUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 582.67, ALogP 4.25, HBA 10, HBD 2, PSA 140.73, QED 0.29
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: YREPTYNUQVYXCF-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli assessed as reduction in wild-type KRAS activation preincubated for 10 mins with KRAS followed by SOS1 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.43, ALogP 4.97, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: CRLZRGXSDBAEFD-GJZGRUSLSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at full length human RXR beta expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.33, ALogP 6.23, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): O=S(=O)(Oc1ccc(Br)cc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: JRCXSHGXMOMICT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1ccc(Cl)s1
InChIKey: SRIRUOTUARWLRH-UODIDJSMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 644.19, ALogP 6.67, HBA 8, HBD 1, PSA 111.6, QED 0.19
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CCCC(=O)O
InChIKey: LFTLBIABLIVZFE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.46, ALogP 1.38, HBA 9, HBD 2, PSA 127.28, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
InChIKey: HDTMALFVQGEXAL-LKUPVBHCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to biotinylated VHL/Elongin B/Elongin C (unknown origin) immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 534.63, ALogP 2.87, HBA 6, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(O)cc1)C(=O)O
InChIKey: PLQAQZFXMJBHDP-SFHVURJKSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 483.41, ALogP 2.6, HBA 9, HBD 4, PSA 174.84, QED 0.18
Compound (SMILES): CN(C)CCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
InChIKey: ZQESDCZQQXAWMA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Binding affinity against N-terminal 6His-tagged TRIM58 (251 to 466 residue) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 418.59, ALogP 4.07, HBA 6, HBD 3, PSA 65.11, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3Cl)CC2)cc1
InChIKey: WBSBLASSZZLXOI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 536.04, ALogP 4.27, HBA 8, HBD 2, PSA 102.93, QED 0.45
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
InChIKey: UEYJCFRMVBBVMR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HCT-116 cells using L-Tryptophan as substrate incubated for 24 hrs by microplate reader analysis
Measurement: EC50 = 34060 nM (pChEMBL 4.46999979019165)
Descriptors: MW 591.42, ALogP 4, HBA 11, HBD 5, PSA 170.68, QED 0.06
Compound (SMILES): CON(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: VGOWRMCVCDHGIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.52, ALogP 4.95, HBA 4, HBD 1, PSA 57.8, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C#Cc3ccccc3)cc(/C=C/C(=O)O)c2)cc1
InChIKey: ZBSUEECUCNUDDA-BUHFOSPRSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.46, ALogP 4.42, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CC[C@@H](F)C1
InChIKey: SUPWPVNBGHINQM-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced IL-1beta level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.43, ALogP 1.6, HBA 8, HBD 1, PSA 97.42, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(/N=C\c3ccc(Cl)cc3)n12
InChIKey: HMLWQEIWZCABJP-NVMNQCDNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.81, ALogP 4.66, HBA 5, HBD 0, PSA 42.55, QED 0.5
Compound (SMILES): C[C@H](C(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2)N(C)C
InChIKey: KYOIGEZIXURVNO-KSTDHSDQSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 541.58, ALogP 1.56, HBA 9, HBD 3, PSA 138.02, QED 0.4
Compound (SMILES): CC1CC(=O)c2c3c(n(C(C)C)c2C1=O)-c1ccccc1C3=O
InChIKey: AIJJYTXSVJFNGP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of CK2alpha2 (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 307.35, ALogP 3.69, HBA 4, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: XWMJNVUDKLLXAI-YDHLFZDLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 398.51, ALogP 1, HBA 5, HBD 4, PSA 130.39, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(OC)n1
InChIKey: NFFBUIFLOKMWKQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.35, ALogP 2.93, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCNC(=O)c2n[nH]c3ccccc23)CC1
InChIKey: UXWALGMIUORAAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 421.55, ALogP 3.29, HBA 5, HBD 2, PSA 73.49, QED 0.52
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3nccn3n2)CC1
InChIKey: JQEHPCNPNPZRJB-SAABIXHNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y 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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.59, ALogP 2.94, HBA 8, HBD 3, PSA 117.65, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Cl)cc3)c2)cc1
InChIKey: KOZKMOHLBPQUOB-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.88, ALogP 5.34, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CNC(=O)[C@H](CNC(=O)c1cccc(COc2ccccc2C(N)=O)c1)NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: MZGWWVYUSYCCAG-VWLOTQADSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 626.67, ALogP 2.31, HBA 8, HBD 4, PSA 179.06, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)[C@H](NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
InChIKey: SBYPANVVFZBWDF-OEGXJBBASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.52, ALogP 3.93, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): O=c1ccoc(/C=C/c2ccc(O)c(O)c2)c1O
InChIKey: WOJSQDBFVVBUQC-DUXPYHPUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation assessed as disaggregation
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: SQLZBMRCYZHGQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.47, ALogP 3.51, HBA 7, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): Cc1ccc(OCc2ccc(CC(=O)O)cc2)c2c1CCC2
InChIKey: ZHTYUTCJRPYMEH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta 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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.37, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccccc1
InChIKey: SIDNGQSRMLNLKK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using [3-{2-(N,N-diethyl-N-methylam-monium) ethyl}-7-methoxy-4-methyl coumarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.48, ALogP 3.61, HBA 6, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: JLCHATUHLDKAKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 619.53, ALogP 5.29, HBA 4, HBD 2, PSA 129.58, QED 0.23