lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIKey: MDIKJIFCQAJLPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Induction of degradation of NSD2 in human U2OS cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 583.69, ALogP 4.32, HBA 6, HBD 4, PSA 142.86, QED 0.22
Compound (SMILES): CN(C)C1CCN(CC#Cc2nn(C3CCCC3)c3nc(NCc4ccccc4)ncc23)C1
InChIKey: VIOBPVPCTBOXAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) BY FRET based Z-LYTE ratiometric kinase assay
Measurement: IC50 > 2270 nM (pChEMBL 5.644000053405762)
Descriptors: MW 443.6, ALogP 3.54, HBA 7, HBD 1, PSA 62.11, QED 0.59
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IMICQPBFCNDVPC-PKOFMYQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6292 nM (pChEMBL 5.199999809265137)
Descriptors: MW 581.46
Compound (SMILES): CC(C)(C)Cc1c(C#Cc2ccccc2F)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIKey: POASQMAPVBXWBF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.96, ALogP 6.34, HBA 3, HBD 1, PSA 43.09, QED 0.39
Compound (SMILES): COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: YUQKNZJQFUMMII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 722.63, ALogP 5.37, HBA 11, HBD 2, PSA 128.71, QED 0.23
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: URXHCVRBRCIDSV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.36, ALogP 2.28, HBA 6, HBD 2, PSA 104.54, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4CCC[C@@H]4O)c23)ccc1N(C)CCN(C)C
InChIKey: LXNNWXIWNJJJNZ-DHLKQENFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.67, ALogP 5, HBA 8, HBD 3, PSA 106.76, QED 0.24
Compound (SMILES): CCc1oc2cc(O)ccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: YOSYHCQGAMQBMM-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to thyroxin binding site of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as quenching of intrinsic tryptophan fluorescence by measuring apparent dissociation constant incubated for 60 mins by fluorescence based analysis
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 534.09, ALogP 4.85, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIKey: AUJBGSNSNJNRCR-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.19, ALogP 6.26, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC(=O)c1ccc(Cn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)o1
InChIKey: LHSVUAGZCIQFIE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin)
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.4, ALogP 3.94, HBA 7, HBD 1, PSA 103.16, QED 0.5
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)c(F)cc34)cccc2n1
InChIKey: QNCBMJPCMLNKSF-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX-2 dependent superoxide generation in PMA-differentiated human PLB-985 cells incubated for 1 hr by WST-1 based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.43, ALogP 3.56, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Cl)cc1C(F)(F)F
InChIKey: QFMKRHIESXDPKZ-UHFFFAOYSA-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 635.05, ALogP 4.23, HBA 9, HBD 4, PSA 158.19, QED 0.17
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: BWINBHTTZLVXGT-RDJZCZTQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.5, ALogP 1.97, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): O=C(CCC1Cc2ccccc2N1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: ZJXSAOHFTWQOQJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 residue incubated for 48 hrs by LANCE Ultra TR-FRET assay
Measurement: EC50 = 178.54 nM (pChEMBL 6.75)
Descriptors: MW 567.49, ALogP 3.79, HBA 7, HBD 1, PSA 98.32, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: NIBXWPVTUDWSAY-FIXSFTCYSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 516.69, ALogP 2.63, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cnn(CCO)c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: FULRLUZBOZERKQ-OAQYLSRUSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 597.65, ALogP 2.82, HBA 10, HBD 2, PSA 107.06, QED 0.32
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)Nc1ccccc1
InChIKey: RRTJHGNWOWOJFW-REZHQCRGSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat brain homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 281.31, ALogP 3.31, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccccc1
InChIKey: WGWGNYUXRINEST-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 339.4, ALogP 4.32, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)cc1
InChIKey: GVXRNIIJAMOYOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.43, ALogP 5.11, HBA 5, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: FOTJPEPDXXOTQF-JEFWXSHNSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 781.38, ALogP 5.73, HBA 10, HBD 2, PSA 141.89, QED 0.15
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(NC1=N/C(=C\c4ccc5ncsc5c4)C(=O)N1)(C3)C2
InChIKey: QMUKOEKTUBVPFU-DVZOWYKESA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 435.55, ALogP 2.94, HBA 6, HBD 3, PSA 95.48, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: DSAPLZZRIOOUOA-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3367.85
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nn(C)cc3c2)C(=O)N1C
InChIKey: QJVXFDORJYYPAW-LTKMBJGESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): CCNc1nc(N)nc2nc(-c3ccccc3)ccc12
InChIKey: VMMMMYGRYBXOOP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 265.32, ALogP 2.71, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): O=c1[nH]cnc2c(SCCOCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: LKYLUJQHBPCTBR-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 305.25, ALogP 0.5, HBA 5, HBD 4, PSA 128.3, QED 0.35
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1S(=O)(=O)C(F)(F)F)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: LVXHVTQEPILXSG-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 611.38, ALogP 5.82, HBA 6, HBD 2, PSA 122.4, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: MMXXEFWUHKQSJH-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(c2ccccn2)C1
InChIKey: FXAXMDGEXGUYBN-HHHXNRCGSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 in human KMS-11-Par cells assessed as reduction in H3K36me2 level incubated for 72 hrs by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 513.56, ALogP 3.65, HBA 9, HBD 2, PSA 124.66, QED 0.36
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: IDPMEQMBDQUCKT-NDKUEENFSA-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 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 615.5, ALogP 4.56, HBA 9, HBD 3, PSA 105.32, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)c(O)cc3[nH]2)cn1
InChIKey: WQGZICOUKUKAST-WNCULLNHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 NL4-3 reverse transcriptase by RT-PCR analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 582.68, ALogP 3.03, HBA 8, HBD 5, PSA 165.08, QED 0.16
Compound (SMILES): CN1CCN(c2cccc(C(=O)CC(=O)c3ccncc3)c2)CC1
InChIKey: KLTKMDQRTMSKQQ-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02809
Assay: Inhibition of human recombinant LH1 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.4, ALogP 2.29, HBA 5, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): COc1ccccc1OC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: FEJVHUPQEJVZSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 4.15, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): CC(C)[C@@H](C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: UYBAWWBSLCMPMV-CJNGLKHVSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.47, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1
InChIKey: ZHYYRUGADOQDEY-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 620.94, ALogP 5.66, HBA 5, HBD 1, PSA 81.16, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc2oc(-c3cccc(F)c3)cc2c1
InChIKey: LQTVXZQDKGBSCL-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 324.36, ALogP 3.3, HBA 3, HBD 1, PSA 59.47, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIKey: NNTCJFZHNHXBGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 4.51, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)cc1
InChIKey: WTQFRNPZZFQLLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.98, ALogP 3.6, HBA 6, HBD 3, PSA 132, QED 0.36
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FXQJHNAVAJWPNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 470.33, ALogP 4.34, HBA 7, HBD 2, PSA 111.86, QED 0.43
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COc1ccccc1Sc1c[nH]c2c(=O)[nH]cnc12)Oc1ccccc1
InChIKey: BVYSAJGDEWBUHX-VSCLHSHSSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.65, ALogP 6.16, HBA 8, HBD 3, PSA 135.4, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1nccs1
InChIKey: WNWVLIMNIRKJPW-LBPRGKRZSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.39, ALogP 2.54, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1ccc(NCCCSC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: RTSVPQGEMHVGDV-NZQKXSOJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 466.72, ALogP 6.52, HBA 5, HBD 1, PSA 32.34, QED 0.32
Compound (SMILES): C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NCc3ccccc3)c12
InChIKey: JLENYULJLGUFQN-WVSUBDOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of human sigma 1 receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.4, ALogP 0.64, HBA 8, HBD 4, PSA 112.66, QED 0.48
Compound (SMILES): COc1c(C2=CCN(Cc3ccccc3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: UWLYVHNWABASRB-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.52, ALogP 2.75, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccco1
InChIKey: HDTFOGSBXRWPPT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 3.84, HBA 6, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: ZBLGVBFQWBVFAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 457.33, ALogP 4.83, HBA 6, HBD 2, PSA 89.03, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2ccccc2)cc1NC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: BGKMPMGNJWNKHW-CXDXLJMYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.54, ALogP 6.06, HBA 3, HBD 2, PSA 90.19, QED 0.36
Compound (SMILES): C[C@](O)(Cn1cc(C#N)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: YQRHMXJUBAVRCI-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.35, ALogP 3.33, HBA 6, HBD 2, PSA 114.73, QED 0.62
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(F)cn1
InChIKey: YMTWJDCPCBQOIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) by SPE-MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 185.11, ALogP 0.62, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): C1=C(c2c[nH]c3cccc(-c4ccccc4)c23)CNCC1
InChIKey: AVDPQTIOXLYHMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 358.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 274.37, ALogP 4.21, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4cnn(C5CC5)c4)nc3c2)cnc2c1NCCO2
InChIKey: XEKBWCJTSQBREW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as reduction in SLP76 phosphorylation at Serine 376 residue preincubated with compound for 2 hrs followed by stimulation with alphaCD3/CD28 measured after 10 mins by Western blotting analysis
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.47, ALogP 3.66, HBA 9, HBD 3, PSA 115.8, QED 0.43
Compound (SMILES): O[C@]12C[C@@H]3C[C@H](C1)[C@H](Nc1c(-c4cn[nH]c4)cnc4[nH]ccc14)[C@@H](C3)C2
InChIKey: GRNVQRLQIUHOOP-FZRRDAJLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.423 nM (pChEMBL 9.369999885559082)
Descriptors: MW 349.44, ALogP 3.3, HBA 4, HBD 4, PSA 89.62, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)N[C@H]1CCN(c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: LKDHHNQNIRYCTL-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 309.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 391.45, ALogP 1.14, HBA 6, HBD 3, PSA 126.65, QED 0.7
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc2c(c1)OCCn1nccc1-2
InChIKey: VDHJMPYMFPPTBO-VASSOYJASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 424.45, ALogP 3.1, HBA 5, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): CC(C)c1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: YDALHVANDWLREZ-GZTJUZNOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.38, ALogP 4.73, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): COCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: FKKFATWLLJEVRN-QPXQOZNCSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 500.56, ALogP -0.74, HBA 12, HBD 4, PSA 165.81, QED 0.32
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(CCN)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MPTXEXPHMSUQOF-RQXXJAGISA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 485.55, ALogP -1.43, HBA 12, HBD 5, PSA 182.6, QED 0.28
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: WCXDZFASSZCUCV-UHFFFAOYSA-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 590.66, ALogP 3.48, HBA 9, HBD 4, PSA 158.19, QED 0.16
Compound (SMILES): CO[C@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-VKQKDJGISA-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 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC(F)F)c2F)c(=O)n3Cc2c(F)cncc2F)cc1
InChIKey: SIKFRZMFRXETFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 676.62, ALogP 5.09, HBA 10, HBD 2, PSA 119.72, QED 0.16
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: KMCOEZSUHBOPCD-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 by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.06, ALogP 8.14, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(CCCC(=O)N(C)C)ccc4OC)cc32)c1
InChIKey: LKPRQLYLRGGSKG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 607.77, ALogP 4.99, HBA 6, HBD 1, PSA 105.25, QED 0.31
Compound (SMILES): COCCOCCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: HZBAKQLOTJCSJX-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 562.71, ALogP 4.74, HBA 7, HBD 2, PSA 84.53, QED 0.26
Compound (SMILES): COc1ccc(C(c2ccccc2O)N2CCN(c3cnccn3)CC2)cc1
InChIKey: YDDRIPNNXSTOBN-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 376.46, ALogP 3.1, HBA 6, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COc1ccc(CCN(C)Cc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: JOFSFLYHVDWKMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 391.51, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-HIFRSBDPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)O)c1nnc(C)n1-2
InChIKey: WSYLTXUNMXZHLY-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.94, ALogP 3.39, HBA 7, HBD 2, PSA 109.47, QED 0.61
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: YQDLZARCHLAKFC-NHCUHLMSSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 588.68, ALogP 4.14, HBA 7, HBD 1, PSA 90.9, QED 0.5
Compound (SMILES): COCCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: RJHREQOUJMQXBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.48, ALogP 2.8, HBA 9, HBD 3, PSA 137.69, QED 0.3
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn(C(C)c4ccccc4)c(=O)[nH]c3=O)cccc12
InChIKey: OHVCEEHTXZCEQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.39, ALogP 2.67, HBA 4, HBD 2, PSA 83.54, QED 0.55
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6ccc(S(=O)(=O)N7CCOCC7)cc6)c5)cc24)CCCCC3)C1
InChIKey: RZEXCBIQBLPVHE-UQIIZPHYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 1816 nM (pChEMBL 5.739999771118164)
Descriptors: MW 598.77, ALogP 4.87, HBA 8, HBD 2, PSA 113.68, QED 0.3
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCc3ccc(S(C)(=O)=O)cc3)cc2O1
InChIKey: FHOYRLXKRQKLQD-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 2.41, HBA 7, HBD 2, PSA 101.93, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)N1CCC(F)(F)C1
InChIKey: PTLIGCVGPQRHIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 3.46, HBA 6, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
InChIKey: ICGMMLTUQDVAST-HEZDJTGRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 639.72, ALogP 1.88, HBA 6, HBD 4, PSA 153.78, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccccc3C)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: UCOFOQHPXWTILH-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 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(CCC)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: HNTZWZZVCSPVRA-UHFFFAOYSA-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 assessed as inhibition constant by competition binding assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.64, ALogP 5.64, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): C.N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: JBVVIMKHJVYTHF-LWMNGTQESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1387.45
Compound (SMILES): Cc1cccc(Nc2ncnc3sc(-c4cccnc4C)cc23)c1
InChIKey: VTOHCGSUXDOKQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.43, ALogP 5.11, HBA 5, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): CSc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: ZLUFXDBYYTWXFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 442.54, ALogP 4.24, HBA 5, HBD 1, PSA 87.15, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)CC2)cc1
InChIKey: LXGQLXLSJFGRPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 245.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 528.7, ALogP 5.37, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc([S@@+]([O-])CC(=O)O)cc2)c1
InChIKey: MNEZFJYCAMIMED-NDEPHWFRSA-N
Target: GPR40-Galpha16 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30679
Assay: Agonist activity at human GPR40/Galpha-16 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 394.49, ALogP 4.74, HBA 3, HBD 1, PSA 69.59, QED 0.59
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(CC)CC3)nc2N1C1CCCC1
InChIKey: NXQOLMGRMCDKAS-XMMPIXPASA-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 = 923.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 576.75, ALogP 3.26, HBA 9, HBD 1, PSA 97.38, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1
InChIKey: MUGAIMYMFUOCEB-ONNFQVAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) transfected in CHO cells assessed as decrease in NEN 4- hydroxylation
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.32, ALogP 3.71, HBA 3, HBD 1, PSA 55.98, QED 0.45
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2cccc(O)c2)cs1
InChIKey: KPWZZHNCABTUGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of recombinant GST-tagged human PI3KC2alpha (142 to 1412 residues) expressed in baculovirus expression system using PI lipid kinase as substrate incubated for 1 hrs in the presence of 10 uM ATP by TR-FRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 516.61, ALogP 3.99, HBA 10, HBD 2, PSA 122.89, QED 0.23
Compound (SMILES): O=C1NC(N[C@H]2CC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YMIDGKZVYFXIBW-URQBRDCWSA-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 = 4952 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): C=CS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: TWDAYUKEAHMUJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.52, ALogP 3.54, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1OC(F)(F)F
InChIKey: MBBJXOXVLVEALX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 470.86, ALogP 5.29, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): O=C1C[C@H](c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: BKJFYBNBUSLPGV-GFCCVEGCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(F)cc(F)c3[nH]2)n1)S(C)(=O)=O
InChIKey: COCWGMSYYWUEJO-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 445.46, ALogP 2.7, HBA 7, HBD 2, PSA 116.76, QED 0.47
Compound (SMILES): CN(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)n1
InChIKey: NJLMHMDGCCRWFC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.89, ALogP 6.46, HBA 5, HBD 2, PSA 69.73, QED 0.31
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: NOZCDYQBQNMTBZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 738.29, ALogP 6.68, HBA 8, HBD 3, PSA 121.25, QED 0.09
Compound (SMILES): C=CC(=O)N1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncsc3n2)C1
InChIKey: QTORWETWLFGNQW-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD2 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.39, ALogP 3.76, HBA 6, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): C[C@H](C[C@@H](Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: PQTKJYVVNLOQQG-RWXNYWIFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.7, ALogP 4.92, HBA 4, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nn(C)cc3c2)C(=O)N1
InChIKey: VOXHNNQHNDOGSK-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: RAAXTZGVISGRIB-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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 744.85, ALogP 7.61, HBA 7, HBD 1, PSA 119.08, QED 0.17
Compound (SMILES): [O-][n+]1cccc(CCOC2CCCc3ccccc32)c1
InChIKey: RFRLUFTULUUZFU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 269.34, ALogP 2.96, HBA 2, HBD 0, PSA 36.17, QED 0.63
Compound (SMILES): Cn1cnc(-c2nc(-c3cccnc3)no2)n1
InChIKey: KRKFWOIXXGCGHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 228.22, ALogP 0.93, HBA 7, HBD 0, PSA 82.52, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3ccc(CNCCO)cc3)[nH]c12
InChIKey: MDCDXCBDSVEJAA-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.46, ALogP 4.29, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
InChIKey: KRZFIWWERWBCRP-XMMPIXPASA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 hexameric capsid protein by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.52, ALogP 5.11, HBA 2, HBD 1, PSA 53.17, QED 0.43