lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: GKJZXTZJGGWCFQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 332.79, ALogP 5.09, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): O=C(O)CCn1ncc2ccc(Cl)cc21
InChIKey: UVDXMZQBAUASHE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.65, ALogP 2.16, HBA 3, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): N#Cc1ccc2c(C3CC(=O)NC3=O)c[nH]c2c1
InChIKey: YNIWEPZVRHRUTM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.23, ALogP 1.17, HBA 3, HBD 2, PSA 85.75, QED 0.73
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JJFZFULVGZVWGT-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 510.56, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCC(CC(C)C)(C(=O)NO)C3)cc2)c2ccccc2n1
InChIKey: FHXVUIPBSFSXLI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.62, ALogP 4.05, HBA 6, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Cc1ccc2oc(=S)n(Cc3ccccc3)c2c1
InChIKey: RTSPUEKVUJCANP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured after 360 secs
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 255.34, ALogP 4.32, HBA 3, HBD 0, PSA 18.07, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)CC(C)C
InChIKey: JMOBIVJFGSRSPV-DOENSCIESA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 4130.83
Compound (SMILES): Cn1cc(-c2cc3ccc2OCCCCOc2cc(C(F)(F)F)ccc2C(=O)N[C@H](C(=O)NC2(C#N)CC2)C3)cn1
InChIKey: LXMFKIULAJRAAD-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 567.57, ALogP 4.17, HBA 7, HBD 2, PSA 118.27, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: FOPJMYBQTFPHTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 323.33, ALogP 3.07, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: QBIXPBOCVHXFPQ-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474, ALogP 1.48, HBA 5, HBD 1, PSA 81.16, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC(O)(c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: HGSWCROYNGWCCJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.42, ALogP 1.6, HBA 6, HBD 2, PSA 95.42, QED 0.85
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CCN(CC(F)(F)F)C3)cn1
InChIKey: ZYRJLEBRYYKEIM-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 441.46, ALogP 4.05, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): COCCN(CC1CCCN(Cc2ccccc2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: CSWGKVMTIQCQLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 4.84, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CN2Cc3ccccc3C2=O)[C@@H]1O)c1ccccc1Cl
InChIKey: HKOXITZZKYFEEE-OPYAIIAOSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 416.86, ALogP 1.22, HBA 5, HBD 3, PSA 99.1, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(Cc2ccccc2)C4)c1
InChIKey: WZQCGXDCZUHNJC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 4.22, HBA 5, HBD 1, PSA 58.22, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(S(C)(=O)=O)CC2)C1
InChIKey: PLNZFWUVRPZNHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 587.7, ALogP 3.81, HBA 8, HBD 0, PSA 96.57, QED 0.45
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)C2CCCCC2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: URPILZHDNHGJFA-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 310.35, ALogP 0.18, HBA 4, HBD 4, PSA 129.72, QED 0.59
Compound (SMILES): COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: HNKNKWOBIYGMKR-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.5, ALogP 6.52, HBA 6, HBD 1, PSA 94.32, QED 0.25
Compound (SMILES): COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: AWJSRXUQLSPAOI-CQSZACIVSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 458.37, ALogP 2.98, HBA 6, HBD 2, PSA 102.02, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: PEVSOKYODYIWDE-JRUHLWALSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FEEFNUHNOXJGEG-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1168.42
Compound (SMILES): CCCCCCCCCCCCc1c(O)c2ccccc2oc1=O
InChIKey: IAQKFYWRGFHOLT-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.47, ALogP 5.96, HBA 3, HBD 1, PSA 50.44, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1C(F)(F)F
InChIKey: TWQHWJBUHDBUTM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 396.37, ALogP 5.46, HBA 5, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)nn1
InChIKey: KPRQPTJCLNSJOG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.57, ALogP 3.07, HBA 8, HBD 1, PSA 116.07, QED 0.57
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1snnc1CC2
InChIKey: WSWASZLUYDQZBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 283.4, ALogP 2.19, HBA 6, HBD 1, PSA 68.87, QED 0.86
Compound (SMILES): Cl.Cl.Cl.N=C(N)NC(=O)OCc1cccc(N2CCC(N3CCOCC3)CC2)c1
InChIKey: WNISZOQHYUHFJD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.45, ALogP 1.11, HBA 6, HBD 3, PSA 103.91, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3cccc([N+](=O)[O-])c3)nn1)CC2
InChIKey: IVDORADGRULSMH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 27690 nM (pChEMBL 4.559999942779541)
Descriptors: MW 558.6, ALogP 4.09, HBA 10, HBD 1, PSA 133.88, QED 0.21
Compound (SMILES): Cc1cccc2cc(C(=O)C3C(=O)CC(C)CC3=O)c(C#N)nc12
InChIKey: NUFMFXZEOVVTOR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli BL21(DE3) using HPPA as substrate after 10 mins by UV-Vis spectrometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.35, ALogP 2.78, HBA 5, HBD 0, PSA 87.89, QED 0.63
Compound (SMILES): O=c1cc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3ccncn3)ccc1-2
InChIKey: ZBAJNSYGDXMTRM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.48, ALogP 2.88, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): O=C(NC1CCc2c([nH]c3ccccc23)C1)c1cccc(F)c1
InChIKey: DPOIOGOEBMEHPV-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 308.36, ALogP 3.59, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3ncc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: GGJRDLXDHZPLTA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.47, ALogP 3.27, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): O=C(CCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: RNGSAWKSEBQCHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 314.35, ALogP 1.89, HBA 6, HBD 3, PSA 108.72, QED 0.35
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOCCCCc2ccccc2)C1
InChIKey: WALQYBLEMBEYFX-JOCHJYFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.56, ALogP 3.77, HBA 5, HBD 1, PSA 48.19, QED 0.49
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(F)cc1
InChIKey: LQWLWWYWWKQSBQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation using 3-phosphoglycerate as substrate in presence of NAD+ by resorufin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 253.3, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3c2CCCC3)cc1
InChIKey: BQFCAUXJEVFHIB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.37, ALogP 3.3, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): N#Cc1c[nH]c2nccc(Cl)c12
InChIKey: XQAJHQBDIDWDGZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 37765 nM (pChEMBL 4.420000076293945)
Descriptors: MW 177.59, ALogP 2.09, HBA 2, HBD 1, PSA 52.47, QED 0.67
Compound (SMILES): O=C(CCCC1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: DXTLABYQANGISE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE-induced amyloid beta (1 to 40) aggregation after 48 hrs by thioflavin T fluorescence spectroscopic method
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.1, ALogP 6.01, HBA 5, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2C(F)(F)F)c2cc[nH]c2c1=O
InChIKey: LLNZXYDRSQLCBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400-mediated transcriptional repression after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 477.46, ALogP 4.72, HBA 5, HBD 2, PSA 93.19, QED 0.44
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccsc3)on2)c(C(N)=O)c1N
InChIKey: WQBUUPWUNODAPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET V804M mutant using peptide substrate KKKVSRSGLYRSPS MPENLNRPR in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 2902 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.37, ALogP 2.53, HBA 7, HBD 2, PSA 112.96, QED 0.77
Compound (SMILES): COC(=O)C[C@H]1Cc2ccccc2[C@@H](CCN2CCCCC2)O1
InChIKey: PIACJYTWONPTEW-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 317.43, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: JJGOKRWKJBYKTL-XFIIYJHYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0254 nM (pChEMBL 10.600000381469727)
Descriptors: MW 4187.59
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2sc3c(c12)CCCCC3
InChIKey: GCIQFDKLAKALDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.29, ALogP 4.68, HBA 3, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): C#CCNC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)nn1
InChIKey: XIMLQNQQIZIERN-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.92, ALogP 1.31, HBA 6, HBD 1, PSA 95.5, QED 0.71
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1cc(C)c(C)c(C)c1
InChIKey: SIPNNCPULHSYDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.39, ALogP 5.73, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): COC(=O)[C@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12
InChIKey: RIPZTBUHRWUHNC-XSSDXNQZSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 2.98, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: GMVWARWJGLYCAS-LLVKDONJSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.31, ALogP 3.59, HBA 3, HBD 2, PSA 73.4, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CCC(CN2CCc3c(nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn34)C2)CC1
InChIKey: QQHCOTOQZPCIIH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 527.66, ALogP 0.63, HBA 11, HBD 1, PSA 135.08, QED 0.5
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: NATJEKGBRXLLJH-WMLDXEAASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.89, ALogP 3.43, HBA 7, HBD 3, PSA 113.6, QED 0.59
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)n(C)n2)COc2ccccc21
InChIKey: YHGUHKWOKRNNEY-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.44, ALogP 2.16, HBA 5, HBD 1, PSA 76.46, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: DCQKCNGVYBRKSC-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 CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.55, ALogP 4.07, HBA 3, HBD 2, PSA 65.2, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: KKPAKKOQIQMQRC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 483.53, ALogP 4.13, HBA 7, HBD 3, PSA 121.37, QED 0.39
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)CC(NCC1CCCCC1)CC3
InChIKey: NGEIGDCIEJHEKX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.64, ALogP 5.69, HBA 5, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1
InChIKey: UKHSKMVFGGAFFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.5, ALogP 4.65, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1
InChIKey: DWDPXQPOOOEJJN-SECBINFHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 301.35, ALogP 0.49, HBA 4, HBD 3, PSA 104.11, QED 0.77
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(F)cc3Cl)noc2C(F)(F)F)c(F)c1
InChIKey: ODASBXBHQGJIAY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 479.76, ALogP 6.03, HBA 4, HBD 1, PSA 72.56, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCC(O)CC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YEIOFVKOVREICA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 613.64, ALogP 3.79, HBA 9, HBD 3, PSA 142.98, QED 0.26
Compound (SMILES): Cc1[nH]nc2c1[C@@](c1cc(F)cc(N3CCC(CC(=O)O)CC3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: LNTOYLXMWSSXMA-XMMPIXPASA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.52, ALogP 3.58, HBA 6, HBD 3, PSA 128.26, QED 0.63
Compound (SMILES): c1ccc2c(OC[C@H]3CCCN3c3ccnc4ncnn34)cncc2c1
InChIKey: WNDUVATWTRICIS-OAHLLOKOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 346.39, ALogP 2.72, HBA 7, HBD 0, PSA 68.44, QED 0.57
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNCC(C)(C)C(N)=O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MGCZCTGKMFIXJU-IONQDRQYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 530.73, ALogP 2.85, HBA 7, HBD 5, PSA 125.04, QED 0.27
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2O
InChIKey: NTVYYBXYUYDMTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3cccc(C)c3)c2)cc1C(=O)O
InChIKey: SSUQEFNUCUXHQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): CCN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: SPGITBIVGNUZCH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.64, ALogP 5.93, HBA 6, HBD 1, PSA 55.73, QED 0.33
Compound (SMILES): COc1ccc(CNc2nc(NC(N)=O)nc3ccccc23)cc1OC
InChIKey: DRFSBESSKRBXBM-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 measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.38, ALogP 2.75, HBA 6, HBD 3, PSA 111.39, QED 0.63
Compound (SMILES): CC1(C)Oc2ccc(Nc3nc(NCC(F)(F)F)c4occc4n3)cc2NC1=O
InChIKey: XITRJNOBNCFWMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 407.35, ALogP 4.05, HBA 7, HBD 3, PSA 101.31, QED 0.6
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)cc1
InChIKey: NANYPRFFZBIUKY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.6, ALogP 5.71, HBA 4, HBD 1, PSA 58.36, QED 0.4
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(F)cc2sc(N3CC=CCC3)nc12
InChIKey: HRFUJPYFYAKIDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.43, ALogP 3.45, HBA 6, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(N3CC(Oc4cccc(C)c4)C3)oc2c1
InChIKey: WHZUKZRGOSZNFR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 3.6, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCC4)CC3)c2c1
InChIKey: NBRSGUHQFSLZAB-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.4, ALogP 2.93, HBA 5, HBD 1, PSA 64.84, QED 0.94
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIKey: HXRGACPNKXMCLO-BOPFTXTBSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.37, ALogP 3.24, HBA 7, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc(N)cc1
InChIKey: OQHUPDDYTKRLQF-CIAFOILYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.36, ALogP 3.28, HBA 4, HBD 3, PSA 87.71, QED 0.39
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc4cc[nH]c34)cc12
InChIKey: ZSWKLCBAZCPCCQ-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.55, ALogP 6.23, HBA 4, HBD 4, PSA 89.62, QED 0.24
Compound (SMILES): COc1ccc(OCC2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: YLIHWEXCNJIVPT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.97, ALogP 5.23, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3nc(C)ccc13)C2=O
InChIKey: NZTGSWDBRZMTBV-JAIQZWGSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PIM2 (1 to 311 residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.47, ALogP 2.9, HBA 6, HBD 2, PSA 79.48, QED 0.65
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2nc(SCc3ccccc3)nc2n1
InChIKey: KVPUSTJPKGPFHD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.54, ALogP 2.86, HBA 8, HBD 1, PSA 67.58, QED 0.46
Compound (SMILES): O=C(CSC(=S)NN1CCN(c2ccccc2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: BMQWQLHACAILIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.518 nM (pChEMBL 9.289999961853027)
Descriptors: MW 444.58, ALogP 2.38, HBA 7, HBD 2, PSA 66.07, QED 0.66
Compound (SMILES): Cc1ccncc1Oc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: ASBSOCYVAYZKGS-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): COC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ZIFJJRRCTKAIGB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 285.32, ALogP 2.84, HBA 5, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): CC(C)N1CCN(C(=O)c2[nH]c(Cc3ccc(O)cc3)c3oc4ccccc4c(=O)c23)CC1
InChIKey: ZBESCOBCFOBASD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 445.52, ALogP 3.74, HBA 5, HBD 2, PSA 89.78, QED 0.5
Compound (SMILES): CCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: CKOWTMXQIOXFDU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 501.74, ALogP 5.54, HBA 4, HBD 1, PSA 69.72, QED 0.28
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1cccc(/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: FONOZGFFOBMRFY-BUHFOSPRSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.49, ALogP 6.09, HBA 3, HBD 1, PSA 46.92, QED 0.34
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(O)cc2)c1
InChIKey: KNXROYFVTYZPCH-SNAWJCMRSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 240.26, ALogP 3.26, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Nc1nc(NCCc2ccccc2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: AVBCXCNOXYSOBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.37, ALogP 3.05, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): CN1C(Nc2nc3ccccc3s2)=NCC12CN1CCC2CC1
InChIKey: QJCQTLSLIJTHTC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 327.46, ALogP 2.47, HBA 6, HBD 1, PSA 43.76, QED 0.87
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)nc2ccsc12
InChIKey: MWXHRAPYPDVMJW-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)CC2)n1
InChIKey: JXNUICKRECBFNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.51, ALogP 3.66, HBA 5, HBD 1, PSA 79.7, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CCN(C2N=C3C=CC=CC3n3cnnc32)CC1
InChIKey: UYVLRSYFEFLJCN-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.38, ALogP 1.45, HBA 7, HBD 0, PSA 79.76, QED 0.82
Compound (SMILES): COc1cccc2c1O[C@@H]1CC(=O)N[C@]13[C@H]2O[C@@]1(C(=O)N(Cc2ccccc2)c2ccccc21)[C@H]3c1ccc(Br)cc1
InChIKey: YIGZYOLBOKASMA-RAFYCHTLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 623.5, ALogP 5.77, HBA 5, HBD 1, PSA 77.1, QED 0.31
Compound (SMILES): C/C(=C\CCP(=O)(O)O)CO
InChIKey: INJCOBJBYNCOEW-ZZXKWVIFSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured on day 11 post last treatment by flow cytometry
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 180.14, ALogP 0.49, HBA 2, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DFMOTPKFWMRFLR-GZXHTMMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1cc(Br)c(C[C@@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: JYYXECVMEBTPHQ-NKWVEPMBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CNCCCCOCCc4ccccc4)c3)c(=O)n12
InChIKey: RHJYRDFGTODYSM-VWLOTQADSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 621.81, ALogP 5.81, HBA 10, HBD 3, PSA 130.36, QED 0.13
Compound (SMILES): N#CCN1CCC[C@H](n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)C1
InChIKey: ZQWUXAHLEARWSQ-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 411.47, ALogP 2.75, HBA 8, HBD 1, PSA 113.72, QED 0.41
Compound (SMILES): Cl.O=C(O)[C@H]1NCC[C@@H]1c1cccc(B(O)O)c1
InChIKey: XHYQQACLYQECIL-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-KA from recombinant homomeric rat GluK3a receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 235.05
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3nnc(C4CC4)o3)c2)cc1
InChIKey: ULNLCNDIUOYPMB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human wild type GST-tagged LRRK2 (970 to 2527 residues) preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 292.34, ALogP 3.57, HBA 5, HBD 1, PSA 77.83, QED 0.8
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(=O)N2CCCC2)NC3=O)c1
InChIKey: GZOSSKDSLKKDDB-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 599.69, ALogP 4.15, HBA 7, HBD 3, PSA 129.31, QED 0.3