lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccc(C)cc3)cc(=O)c2c1
InChIKey: OEZWKLKUZDAPHB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-n4cnc5ccccc54)c4cc[nH]c4n3)cc2)CC1
InChIKey: WTEKCMGQGGCZAX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 424.51, ALogP 3.79, HBA 7, HBD 2, PSA 77.9, QED 0.46
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1\Nc2ccccc2\C1=N/O
InChIKey: DDLZLOKCJHBUHD-IOJOKMQUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)N(C)c5ccncc5)ccc4OC)cc32)c1
InChIKey: MGKSJMYZDVGBDL-FOWTUZBSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 654.79, ALogP 5.65, HBA 7, HBD 1, PSA 118.14, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(COc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
InChIKey: CKHUIFFTCIFDOH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.36, ALogP 0.84, HBA 8, HBD 2, PSA 145.67, QED 0.36
Compound (SMILES): C#Cc1cc[n+](C)n1C
InChIKey: KQIINLALKVYVSD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 121.16, ALogP -0.17, HBA 1, HBD 0, PSA 8.81, QED 0.33
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCCC3)CC2)n1
InChIKey: CYCPQNXULLAVRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 633.75, ALogP 2.76, HBA 12, HBD 0, PSA 104.98, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c(O)c1Cc1ccc[nH]1
InChIKey: UBJMRJCFGWDFKZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 297.31, ALogP 2.5, HBA 4, HBD 3, PSA 91.14, QED 0.69
Compound (SMILES): CC(c1ccccc1)c1nc2cc(O)c(O)c(O)c2c(=O)n1-c1ccccc1
InChIKey: JETAYLFAWVMMQI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 374.4, ALogP 3.65, HBA 6, HBD 3, PSA 95.58, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(/N=N/c3ccccc3)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WBURXAMRGUFNDQ-BRILYTQSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human Oxytocin receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 4501 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1095.32
Compound (SMILES): CC(=O)/C=C1\Sc2ccc(O)cc2N1CCc1ccccc1
InChIKey: QCZUWXJFWWURGI-WQRHYEAKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RRRFRPASPLRGPPK as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 311.41, ALogP 3.98, HBA 4, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CNCCC(=O)O)cc3)o2)cccc1-c1ccccc1
InChIKey: OHSWOGBRUGUEKW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.6, ALogP 5.48, HBA 7, HBD 2, PSA 97.48, QED 0.2
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: PMJIPRAJBQVSJQ-IKFRKZOMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 376.49, ALogP 4.73, HBA 4, HBD 4, PSA 97.99, QED 0.33
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccc2c(c1)OCO2
InChIKey: VMMOJYWNWVQBMQ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 638.75, ALogP 5.54, HBA 10, HBD 2, PSA 152.69, QED 0.22
Compound (SMILES): Cc1cc(N)nc(/C=C/c2cc(CN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: WHOHLZDBXJDLSF-SFKRKKMESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.36, ALogP 3.48, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): C[C@H](CC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: XDJWETHIUZQSGZ-APWZRJJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.47, ALogP 3.17, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): CCCCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: OIRFQCBCVXFUGO-LBPRGKRZSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.39, ALogP 2.85, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccc(OC)c2)cc1
InChIKey: SDBXSZOUAWTPRW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 294.35, ALogP 3.94, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3[C@H]2CC[C@H](O)CC2)c2cc[nH]c12
InChIKey: BYZCGCXGJTYMTH-TZPNTHKFSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): CCC(C)(C)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: GUNNAGPEIUXCCR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 19.96 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.53, ALogP 2.8, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: KKFKUBORFQJEIB-CMHQEJPGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 1 hr followed by substrate addition by NanoBRET assay
Measurement: Kd = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 894.9
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: CYOSAPAEFXZWBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 470.6, ALogP 1.84, HBA 5, HBD 1, PSA 104.02, QED 0.73
Compound (SMILES): Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIKey: QLSDFTJXPRAZBZ-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH peptide as substrate incubated for 10 mins measured after 90 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 565.68, ALogP 3.79, HBA 8, HBD 3, PSA 123.32, QED 0.31
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)NCc1ccccc1
InChIKey: GCMLSWDVOILJLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.45, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)O
InChIKey: KZPBISATZBVZGT-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 587.52, ALogP 4.26, HBA 9, HBD 4, PSA 191.91, QED 0.11
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIKey: NXRKPNCKZKIFMK-IYBDPMFKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 464.49, ALogP 2.8, HBA 7, HBD 4, PSA 116.4, QED 0.54
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1C
InChIKey: MFTDAMNUQQJNRA-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.31, ALogP 4.65, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-n1cccc1
InChIKey: UOYSEUGWTKROBV-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 571.08, ALogP 6.3, HBA 7, HBD 1, PSA 100.61, QED 0.24
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SXQDTTHBQYQAML-LYKKTTPLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 543.53, ALogP 3.11, HBA 7, HBD 2, PSA 119.03, QED 0.46
Compound (SMILES): COc1nn(C)cc1C(=O)N[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CCO[C@H]2[C@](CN2CCN4CCOC[C@@H]4C2)(OC)/C(F)=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: ZIQIEGUTYXQCOR-SWIREPECSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 assessed as fluorescent metabolites by CYP450 inhibition assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 924.54, ALogP 5.21, HBA 13, HBD 1, PSA 149.29, QED 0.35
Compound (SMILES): Cn1cc(-c2cc(N)nc3[nH]ccc23)c(-c2ccc(F)cn2)n1
InChIKey: RLZXBOYSNLUDLM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 308.32, ALogP 2.75, HBA 5, HBD 2, PSA 85.41, QED 0.6
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Br)cnn1C.Cl
InChIKey: YEBKPGCSYMVORW-CQVJSGDESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 341.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 489.36, ALogP 4.31, HBA 4, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): Nc1ccc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)cc1C(=O)O
InChIKey: NUMGOCKWPMPQGJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 365.82, ALogP 4.89, HBA 3, HBD 2, PSA 72.55, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(-c4ccccc4)n(C(C)(C)C)n3)nc2c1
InChIKey: JLCUZHCUWQHJKD-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 77.85 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.44, ALogP 5.16, HBA 3, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(C4CC4)cc3)n2)cc1
InChIKey: YTKBEDGJSYNYSX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 493.35, ALogP 6.96, HBA 6, HBD 2, PSA 97.23, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(-c3cc(=O)n4c(c3C3CC3)SCC4C(=O)O)on2)cc1.c1c[nH]cn1
InChIKey: DAOJOPLPGSDIEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 5.08, HBA 6, HBD 1, PSA 85.33, QED 0.61
Compound (SMILES): OC(CNCc1cccc2ccccc12)Cn1c2ccccc2c2ccccc21
InChIKey: FDFNALDCVSROKX-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 380.49, ALogP 5.1, HBA 3, HBD 2, PSA 37.19, QED 0.43
Compound (SMILES): CC(C)(C)CNc1ncc(C(N)=O)c(Nc2ccc(NC(N)=O)cc2)n1
InChIKey: XVLOHVMJKCXYOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 243.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 357.42, ALogP 2.27, HBA 6, HBD 5, PSA 148.05, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: RWJMSXVIDVRTNR-UGNXYXNMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 771.83, ALogP 1.47, HBA 8, HBD 9, PSA 261.23, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1Cn2nncc2CNC1=O
InChIKey: KSNMTKCFCCBKIQ-KIHHCIJBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [I125] NDP-alpha-MSH from human MC1R stably overexpressing in HEK293 cells in presence of [I125] labeled NDP-alpha-MSH treated for 40 mins measured by microbeta 2 microplate counter analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 649.72, ALogP -2.66, HBA 10, HBD 9, PSA 266.79, QED 0.05
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)ncc2C)s1
InChIKey: YGGKXZBVYVALOA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.42, ALogP 3.18, HBA 7, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): FC(F)(F)c1nc(-c2ccc(CCN3CCC(Nc4nc5cnc(Cl)cc5[nH]4)CC3)cc2)no1
InChIKey: SWLSIHUNDRIVJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO K1 cells measured after 4 min by QPatch assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 491.91, ALogP 4.8, HBA 7, HBD 2, PSA 95.76, QED 0.37
Compound (SMILES): O=C(CCCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: KAPGFTRLFQCRDV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.56, ALogP 3.62, HBA 7, HBD 3, PSA 103.27, QED 0.26
Compound (SMILES): COc1ccc(Cc2ccc(CCCO)cc2)nc1-c1cccc(OC(F)F)c1
InChIKey: OIJWVTBVAOICDK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.87, HBA 4, HBD 1, PSA 51.58, QED 0.56
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(C)C)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: AGTCXVHPFWVGDM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 661.85, ALogP 5.63, HBA 8, HBD 2, PSA 104.1, QED 0.27
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccsc3)cc2)cc1.Cl
InChIKey: TXJQJEPEXOOOIA-JKVPKZJASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 464.63, ALogP 5.06, HBA 5, HBD 1, PSA 64.79, QED 0.46
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(SCCSc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccsc54)cc3)cc2)c2sccc12.[Br-].[Br-]
InChIKey: QMZYTJAXUBSOGI-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 821.99, ALogP 12.51, HBA 6, HBD 0, PSA 14.24, QED 0.07
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: WJHQPFNNPMZWJH-RELWKKBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.48, ALogP 1.79, HBA 9, HBD 1, PSA 155.79, QED 0.32
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCc2ccc(CN)cc2)cc1
InChIKey: PEFBUUMYPSQSTG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 484.67, ALogP 5.37, HBA 7, HBD 3, PSA 94.78, QED 0.25
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2cccc(CN3CCCOCC3)c2C(=O)O)c(C2CC2)c1
InChIKey: INIIJQVYGFIRNI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 496.01, ALogP 6.15, HBA 6, HBD 2, PSA 87.83, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O
InChIKey: XUOVPAUTIIAJPQ-FMCGSKSVSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1676.92
Compound (SMILES): N/C(=N\c1ncccn1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: LNNUUVZMTLKYJU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 715.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.33, ALogP 2.59, HBA 7, HBD 2, PSA 122.44, QED 0.47
Compound (SMILES): CCn1cc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)cn1
InChIKey: NJHKIOFUCCHDCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 377.4, ALogP 1.87, HBA 6, HBD 1, PSA 111.18, QED 0.68
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cscn3)nn2)[C@H]1O
InChIKey: GTARISNSLWRIAA-DRRXZNNHSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.38, ALogP 2.48, HBA 10, HBD 3, PSA 113.52, QED 0.52
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: OJQTXMSEJMCLBR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 558.73, ALogP 4.73, HBA 8, HBD 1, PSA 83.06, QED 0.25
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(OC(C)(C)C)c2)o1
InChIKey: FCDXSVOXEYHSKY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 614.71, ALogP 5.26, HBA 11, HBD 3, PSA 164.35, QED 0.16
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccn(C)c(=O)c4)c[nH]c3n1)CN(C)CC2
InChIKey: PKNDMCIZWLTNLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 614.73, ALogP 4.06, HBA 10, HBD 3, PSA 137.48, QED 0.24
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc3cnccc3c2)cc1OC
InChIKey: KEDYCROQIFKSBT-GQCTYLIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 254.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 335.36, ALogP 3.85, HBA 5, HBD 1, PSA 68.65, QED 0.57
Compound (SMILES): O=c1onc(Cc2ccc(Cl)cc2Cl)n1CC1CCC(F)(F)CC1
InChIKey: BSJOEBCOIWABPA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.22, ALogP 4.56, HBA 4, HBD 0, PSA 48.03, QED 0.79
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)[C@H](C)C1
InChIKey: NKGFJEYTXFUJSB-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.48, ALogP 3.8, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1cccc3ccccc13)CSC2
InChIKey: IYLSFIMFBCQLLC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.48, ALogP 4.79, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: JCBCTSJJLJYOTH-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 403.41, ALogP 3.12, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)n[nH]1
InChIKey: NTSTTXFDEIQUET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 806.84, ALogP 3.97, HBA 13, HBD 4, PSA 203.44, QED 0.16
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)OCCO3)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: DXAYFEKMSRSNLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 2.76, HBA 9, HBD 1, PSA 107.11, QED 0.67
Compound (SMILES): COc1ncccc1-c1cnc2ccc(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)nn12
InChIKey: OYWBYXLKQSLVGM-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 424.51, ALogP 3.25, HBA 8, HBD 0, PSA 85.09, QED 0.64
Compound (SMILES): O=C(NCc1cn2cc(CNC3(C4CCCCC4)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GPRJDFKADXUNLN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.58, ALogP 3.47, HBA 7, HBD 2, PSA 92.8, QED 0.43
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cc2)C[C@H]1F
InChIKey: DPNRBPUOHMVAFV-RTBURBONSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 316.1 nM (pChEMBL 6.5)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): CN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)N[C@H]3CC[C@H](/N=C(/NC4CCCCC4)SCC4=CSC5=NC(C)(C)CN45)CC3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: SHPVRBXKNBGDES-GTXVXJEKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 1 hr followed by substrate addition by NanoBRET assay
Measurement: Kd = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1046.46
Compound (SMILES): CNCc1ccc2nc(CNC(=O)c3cccc4[nH]ncc34)cn2c1.Cl.Cl
InChIKey: GRCBJXZLMGSTHJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.38, ALogP 1.86, HBA 5, HBD 3, PSA 87.11, QED 0.52
Compound (SMILES): CC1C2=C(CC(C)(C)CC2=O)Nc2cc([N+](=O)[O-])ccc2N1C(=O)CCl
InChIKey: YQIBOKWZJKHHCS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 23320 nM (pChEMBL 4.630000114440918)
Descriptors: MW 377.83, ALogP 3.62, HBA 5, HBD 1, PSA 92.55, QED 0.48
Compound (SMILES): CCc1cc(C(=O)Nc2nnc(OC)s2)c(-c2cc(Cl)ncc2OC)cn1
InChIKey: JOGHOGAFYGAMHI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.87, ALogP 3.48, HBA 8, HBD 1, PSA 99.12, QED 0.63
Compound (SMILES): CCNc1cc(N)nc2cc(-n3cccn3)ccc12
InChIKey: SWFNVKLEAJLWAR-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-18 release incubated for 24 hrs
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 253.31, ALogP 2.43, HBA 5, HBD 2, PSA 68.76, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1
InChIKey: LUBOWXSLYHJEPT-NIYFSFCBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.56, ALogP 3.45, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)CN1CCN(C)CC1)C2(C)C
InChIKey: OBYHFBVCEWIMDA-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.68, ALogP 2.72, HBA 7, HBD 1, PSA 80.83, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(C#N)cc23)cc1
InChIKey: SWGLUESPXVXCQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 330.39, ALogP 2.71, HBA 7, HBD 1, PSA 95.74, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1)C1CC1
InChIKey: AHKHWBDKVNMZJO-XRPWQCROSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 629.8, ALogP 3.33, HBA 6, HBD 3, PSA 120.08, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H](Nc1ccc3[nH]nc(Br)c3c1)CCC2
InChIKey: UKRDYVNGGOEGPZ-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.25, ALogP 4.69, HBA 3, HBD 2, PSA 64.5, QED 0.69
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCC2)cc1
InChIKey: USGXQMKELQOFGN-HXUWFJFHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.51, ALogP 3.41, HBA 5, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OCCCOc2ccc(C(=O)/C=C/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: DOSBKYHNMSGULY-UHHUPYCYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 630.65, ALogP 8.26, HBA 8, HBD 0, PSA 138.88, QED 0.03
Compound (SMILES): COc1ccc(-n2c(C)nn(C)c2=O)cc1OC
InChIKey: VMBNQJYWYWYKKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 249.27, ALogP 0.9, HBA 6, HBD 0, PSA 58.28, QED 0.81
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(OC)cc3cccnc23)cn1
InChIKey: DTVZZAHKTVMGPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 436.56, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccs2)n2c(nc3cc(Br)ccc32)N1
InChIKey: YRTPZEWJFFUPHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.34, ALogP 5.1, HBA 6, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc4c(N)nccc4c3)CC2)cc1
InChIKey: SQGAIPFCRMARST-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 346.43, ALogP 3.09, HBA 4, HBD 1, PSA 62.46, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)C(=O)N(C(C)C)C4)nc2N1C1CCCC1
InChIKey: INSOERIUGCDMID-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 478.6, ALogP 4.1, HBA 7, HBD 1, PSA 90.9, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3sccn3c2NCCN2CCOCC2)cc1O
InChIKey: JTELUGHHZAHIFC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 374.47, ALogP 2.52, HBA 8, HBD 2, PSA 71.26, QED 0.69
Compound (SMILES): Cc1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: QVQHWPLHUNEREE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.41, ALogP 3.15, HBA 6, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): O=C(CN1C(=O)S/C(=C2\Nc3ccccc3C2=O)C1=O)Nc1ccccc1
InChIKey: HPABRMNEQJDHGQ-ICFOKQHNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.4, ALogP 2.84, HBA 6, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCc5cnc(N)nc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SPLZQUBXMVIDDQ-PBBNPIHESA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.53, ALogP -0.92, HBA 13, HBD 5, PSA 205.14, QED 0.23
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1
InChIKey: PDXLABFIWQGDLW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.24, ALogP -0.06, HBA 4, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCN(C(=O)CC5CCN(CCO)CC5)CC4)cc1F)(C3)C2
InChIKey: ONYFXVFGFAYLIT-VQQVVXBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 597.82, ALogP 4.82, HBA 5, HBD 3, PSA 88.15, QED 0.4
Compound (SMILES): CNc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: JXEKFWXRNITVMX-LBPRGKRZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 297.37, ALogP 1.52, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COCCNC(=N)NCCC[C@H](N)c1nnn[nH]1
InChIKey: ZFXHWUWGYIFYND-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in HEK293 cells using ADMA as substrate assessed as inhibition constant preincubated for 5 mins
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.31, ALogP -1.26, HBA 6, HBD 5, PSA 137.62, QED 0.22
Compound (SMILES): COc1ccc(F)cc1-c1ccc(O)c(C(=O)C2CCc3ccccc32)c1
InChIKey: OSKUIUHWSWCDEI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.4, ALogP 5.12, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(Br)c1
InChIKey: NBQBLVJLPQAYQY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 384.28, ALogP 4.81, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): [Br-].[Br-].c1cc2c(s1)c(N1CCCC1)nc[n+]2Cc1ccc(SSc2ccc(C[n+]3cnc(N4CCCC4)c4sccc43)cc2)cc1
InChIKey: YAZFSIGEMZEZBO-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 654.96, ALogP 7.58, HBA 8, HBD 0, PSA 40.02, QED 0.12
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZUADZDBGZDSSAB-ZROIWOOFSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 2.55, HBA 5, HBD 2, PSA 71.95, QED 0.65
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2Cl)s1)NO
InChIKey: FQGLSHIZYYTQFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 63.91 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.89, ALogP 3.65, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=C(NCc1cn2cc(CN3CCC(F)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: AXSQEDRAEAFTHM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.48, ALogP 2.21, HBA 7, HBD 1, PSA 84.01, QED 0.52
Compound (SMILES): Cc1c(C(=O)Nc2ccc(CNCCO)cn2)cccc1-c1cccc(-c2nnc(Nc3cccc(CNCCO)c3)o2)c1C
InChIKey: DEZLFNIHDDJNJP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 607.72, ALogP 4.58, HBA 10, HBD 6, PSA 157.46, QED 0.1
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccccc3)nc12
InChIKey: PPPZFHSMUGRPLW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 315.38, ALogP 3.66, HBA 4, HBD 1, PSA 57.7, QED 0.62