lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIKey: JSNQJZJCKAFSHT-XHTGAUGHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1746.47
Compound (SMILES): CC(=O)Nc1ccc2nc(N(CCc3ccc(O)c(Cl)c3)C(C)=O)sc2c1
InChIKey: YXVTUEKCWZEWDX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 403.89, ALogP 4.21, HBA 5, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: JQRDCBXZBZUMBC-UHFFFAOYSA-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 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.47, ALogP 2.86, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(C)C)CC4)nn23)cc1OC
InChIKey: NBNYINGKBBWILI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.49, ALogP 2.58, HBA 7, HBD 0, PSA 72.2, QED 0.65
Compound (SMILES): Brc1cccc(Cn2ccc3c(N[C@H]4CCNC4)nc4ccccc4c32)c1.Cl
InChIKey: IKKHJXMXNJDIMO-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 421.34, ALogP 4.77, HBA 4, HBD 2, PSA 41.88, QED 0.5
Compound (SMILES): CCCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(O)c3)nn2)s1
InChIKey: IZTWMYZRVSMPOP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.58, ALogP 3.91, HBA 8, HBD 3, PSA 129.99, QED 0.34
Compound (SMILES): [2H]C([2H])([2H])c1nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1OC(F)(F)F
InChIKey: TUQNXIQURRVRBT-BMSJAHLVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 553.32, ALogP 5.62, HBA 7, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): CCn1c2ccc(CC3COC3)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: WBXWREKHWGXWAV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: IC50 = 6586 nM (pChEMBL 5.179999828338623)
Descriptors: MW 490.63, ALogP 4.73, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): CN1CCC(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)C[C@@H]2O)CC1
InChIKey: UTZIAHGWTWIGPY-VKJFTORMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 438.54, ALogP 0.94, HBA 9, HBD 3, PSA 127.12, QED 0.55
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3cccc(O)c3)cc12
InChIKey: XMEPCGHGLWNLNM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.39, ALogP 3.97, HBA 4, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: XLFGBVPUBXZBJM-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 470.56, ALogP 3.81, HBA 7, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3cccc(OS(N)(=O)=O)c3)o2)cc(C)c1O
InChIKey: UROCEDZROONHGN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate incubated for 1 hr followed by substrate addition measured after 24 hrs in presence of E1S by HPLC analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.07, QED 0.66
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(OCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WAQRRCILZPBZTQ-UUFPENSBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1088.28
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN2CCN(CCN3CCOCC3)CC2)cc1
InChIKey: UKZIYDYXMBZUJE-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 547.77, ALogP 4.07, HBA 9, HBD 1, PSA 75.68, QED 0.32
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4CCC5(CC4)Cc4cc(Cl)ccc4[C@H]5N)cnc3n2)c1Cl
InChIKey: YPLHAXDRIIJALD-JOCHJYFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.48, ALogP 5.3, HBA 8, HBD 2, PSA 106.84, QED 0.37
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)c2cc(Cl)ccc2o1
InChIKey: BECHPEQBUPRLAS-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.98, ALogP 4.69, HBA 6, HBD 2, PSA 88.64, QED 0.4
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N(CCCO)C4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: WVSAPZUAESNDAY-QPXQOZNCSA-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 500.56, ALogP -1, HBA 12, HBD 5, PSA 176.81, QED 0.27
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)nc(NCC3(N)CCCC3)nc21
InChIKey: UXNDLIKPTXMIKD-UHFFFAOYSA-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.43, ALogP 3.69, HBA 8, HBD 3, PSA 102.91, QED 0.56
Compound (SMILES): Cc1cc(CNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)no1
InChIKey: BEJYEZMXBZAQPX-KSVNGYGVSA-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 454.45, ALogP -0.35, HBA 12, HBD 4, PSA 179.37, QED 0.31
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC[C@@H](N)C4)c23)c1
InChIKey: GCHHHYMKNXQPDG-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 318.38, ALogP 2.42, HBA 5, HBD 2, PSA 94.62, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccccc3)c2)cc1
InChIKey: FVYMUXRPHIGZCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 208.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.48, ALogP 4.02, HBA 4, HBD 1, PSA 82.16, QED 0.51
Compound (SMILES): O=C(CCCNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1)NO
InChIKey: ZVBFFOAZECTZLD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.44, ALogP 2.21, HBA 6, HBD 6, PSA 165.31, QED 0.15
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C[N+](C)(C)C)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl.[I-]
InChIKey: RTDXFXCNZDOECC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 548.47, ALogP 6.02, HBA 5, HBD 3, PSA 104.31, QED 0.23
Compound (SMILES): CCCCn1c(/C=C/c2ccc(C(C)C)cc2)nc2cc(NCCCN(CC)CC)c(F)cc2c1=O
InChIKey: AIRYHAUCEMQDEQ-DTQAZKPQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 492.68, ALogP 6.77, HBA 5, HBD 1, PSA 50.16, QED 0.27
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](C)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](CCCNC(=N)N)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: MQBKMJDHDWGSHL-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 3367.85
Compound (SMILES): O=C1NC(NCc2nc3ccccc3s2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VNRLVGZOAVIXDU-AUWJEWJLSA-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 391.48, ALogP 3.52, HBA 7, HBD 2, PSA 79.27, QED 0.52
Compound (SMILES): CCn1c(=O)c2c(n(Cc3nnc(-c4ccc(F)c(O)c4F)s3)c1=O)CCC2
InChIKey: HLYZPKMJHWVWNH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.41, ALogP 2.07, HBA 8, HBD 1, PSA 90.01, QED 0.72
Compound (SMILES): CC(=O)c1nc(C(=O)NCc2ccc(O)cc2)cc2c1[nH]c1ccccc12
InChIKey: WIQFTCOPELTVGD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 38380 nM (pChEMBL 4.420000076293945)
Descriptors: MW 359.39, ALogP 3.55, HBA 4, HBD 3, PSA 95.08, QED 0.49
Compound (SMILES): Cc1csc2c(N[C@@H](C)CNC3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: MZKBXHDUUHTVIB-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 514.5, ALogP 4.55, HBA 7, HBD 2, PSA 87.22, QED 0.48
Compound (SMILES): CCOCCn1ccnc1-c1ccc(N(CC)CC)nc1
InChIKey: DWPSWJDAUHHVHC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.39, ALogP 2.83, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)c2ncccc2Cl)C1
InChIKey: VBKGHKCFCKOUIQ-MAUKXSAKSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 447.93, ALogP 3.51, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])Oc1cccc2ccccc12.[Na+]
InChIKey: ATVUGXWUUXMUJI-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.46, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): Cn1ncc2c(Nc3cccc(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: ZBCRQWDNSPMVRR-UHFFFAOYSA-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 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 327.37, ALogP 2.15, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): O=C(CCCc1ccc(I)s1)Nc1ccc(O)cc1
InChIKey: NMYQEIGIHWROOE-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 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.24, ALogP 4.02, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CCNc1cccc(Nc2c(CC)cc(S(=O)(=O)NCC)cc2CC)n1
InChIKey: TXBMGFRIBLWIFL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.53, ALogP 3.68, HBA 5, HBD 3, PSA 83.12, QED 0.62
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CCC1C2CC[C@]2(C)C(n3cnc(Cl)c3)=CCC12
InChIKey: UPRQTHSWVHWOAW-QYKVARSSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 478.04, ALogP 5.54, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(C)(=O)=O)c2n1
InChIKey: XZUNORCISAPOSK-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 443.55, ALogP 2.97, HBA 9, HBD 0, PSA 90.21, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5cccc(F)c5)n4)CC3)cc2c1
InChIKey: OPZWZNVMQHZSHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 524.58, ALogP 3.98, HBA 7, HBD 3, PSA 129.31, QED 0.33
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cncn2c1
InChIKey: QDBIOJGOJFYBOO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.53, ALogP 3.19, HBA 9, HBD 1, PSA 86.57, QED 0.4
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4ccc(C(F)(F)F)nc4)N3)cc21)C(C)(C)C
InChIKey: HKMNNULFNCPYPJ-IPQOISQHSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.47, ALogP 4.14, HBA 5, HBD 2, PSA 92.14, QED 0.62
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CC5(CNC5)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BTVPTMWTKQPMRW-KSVNGYGVSA-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 454.49, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC1=CC=CCC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc1ccncc1
InChIKey: JIXGCILRKVWBTK-OMRVPHBLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 673.86, ALogP 1.84, HBA 7, HBD 8, PSA 217.21, QED 0.06
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2cccc4ccccc24)CSC3)cc1Cl
InChIKey: KULOVBZOHGKQAN-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 419.94, ALogP 5.99, HBA 4, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCc1ccccc1
InChIKey: UWNWCUALJXIMDJ-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 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.27, ALogP 3.99, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MQRHLOPPMRFMKM-ZSOIEALJSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.38, ALogP 3.24, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): Cc1ccc2nc(-c3cc(-c4ccccc4)n(C(C)(C)C)n3)oc2c1
InChIKey: XOQJDMFUYXTXOD-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 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 331.42, ALogP 5.42, HBA 4, HBD 0, PSA 43.85, QED 0.49
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(NS(=O)(=O)C2CC2)cc1
InChIKey: VLFVCCDHMUKEHI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.33
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])Oc1ccc2ccccc2c1.[Na+]
InChIKey: SZOFUXHGEXEJLR-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.46, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): CCCCNc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIKey: FJPOPALJHRCRSO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.56, ALogP 5.77, HBA 5, HBD 2, PSA 68.76, QED 0.35
Compound (SMILES): COc1ccc(CSCC2CCC(=O)NC2=O)cc1
InChIKey: UWYCETXDSZQZSS-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.36, ALogP 1.98, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: RFUUPJRQECZTSB-LBPRGKRZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.47, ALogP 1.05, HBA 8, HBD 5, PSA 180.4, QED 0.31
Compound (SMILES): CN(C)c1c(NC(=O)C(=O)O)cc(C#N)cc1NC(=O)C(=O)O
InChIKey: NTBJTMDSFHECRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 320.26, ALogP -0.33, HBA 6, HBD 4, PSA 159.83, QED 0.55
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(Cl)cc2)=C1C
InChIKey: NJZYULFVGAQGQX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.35, ALogP 4.97, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: UGSYHPNOTPGEAF-OCKHKDLRSA-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 360.46, ALogP 3.55, HBA 3, HBD 3, PSA 69.28, QED 0.72
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(Cl)c2Cl)c1
InChIKey: PIWMEOCINIZLKN-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 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 318.59, ALogP 3.9, HBA 2, HBD 0, PSA 36.17, QED 0.49
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)cc1
InChIKey: QHBVULBXUWAWHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 489.37, ALogP 4.57, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): c1c[nH]c(CCNc2nc(NCCc3ncc[nH]3)nc(NCCc3ncc[nH]3)n2)n1
InChIKey: NEWCAEKULDYSMW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 408.47, ALogP 1, HBA 9, HBD 6, PSA 160.8, QED 0.2
Compound (SMILES): CCOc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: JIWUIVCROGZYMF-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.55, ALogP 2.62, HBA 6, HBD 1, PSA 91.84, QED 0.66
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C(=O)[C@H]([C@@H](C)CC)NC1=O.[Na+]
InChIKey: UKEGTELWGRRNOA-QLNLKLJCSA-M
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 820.95, ALogP -1.02, HBA 13, HBD 9, PSA 305.18, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ULECAFJCVWFHSA-VMPITWQZSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of recombinantC-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using H3(13-32)K27cr as substrate by FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.42, ALogP 2.46, HBA 5, HBD 0, PSA 71.58, QED 0.66
Compound (SMILES): C=CCOc1ccc(CCN(CC=C)Cc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: SQZPZTDAWBWATG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 6.07, HBA 4, HBD 0, PSA 30.93, QED 0.28
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KYVADSDPTQDKGQ-GWOOBCJYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 806.02, ALogP 6.27, HBA 5, HBD 3, PSA 127.92, QED 0.14
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4C(F)(F)F)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: ADJBPEKPTGJHEH-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 578.64, ALogP 5.46, HBA 8, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): OC(CN1CCN(CCCn2ccc3cc(Br)ccc32)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: JESMRTLXPOBHHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.46, ALogP 3.87, HBA 7, HBD 1, PSA 62.35, QED 0.34
Compound (SMILES): c1ccc(N2CC3CNCC3C2)cc1
InChIKey: ZPKIUZZZFIZELT-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 188.27, ALogP 1.34, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): CN(C)C(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: TXYRNJBYBKUGLD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.17, ALogP 2.31, HBA 6, HBD 3, PSA 115.88, QED 0.32
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)NO)nc1)c1ccccc1
InChIKey: CVBCVVCMLWNQKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CN(C)c1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: ZSTCAYOJKSVFQN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 242.26, ALogP 2.22, HBA 4, HBD 0, PSA 52.81, QED 0.81
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(C)O)n1
InChIKey: RBTVHFPPQWRMEB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 439.47, ALogP 1.6, HBA 8, HBD 2, PSA 118.81, QED 0.6
Compound (SMILES): COc1cccc(-c2cccc3c2CC[C@@H]3Oc2nc(OC)c(CNCCO)cc2Cl)c1
InChIKey: BGAMWVVODYWEKN-QHCPKHFHSA-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 incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 454.95, ALogP 4.57, HBA 6, HBD 2, PSA 72.84, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2ccc(O)cc21
InChIKey: BHQVACZHLRURJL-RZNTYIFUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccccc3O)cc21
InChIKey: PQGUOKPLUSECCW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.56, ALogP 3.61, HBA 4, HBD 2, PSA 74.57, QED 0.59
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(Br)cc1
InChIKey: YHAHAJQNAXDRQP-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 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 612.49, ALogP 4, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: QKVOBTHWPHZLET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 108.97 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.03, ALogP 5.39, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2c2nc(Cl)cn2-c2ccc(F)c(Cl)c2)n1
InChIKey: XTZBMMXRLZGFTL-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ PD (unknown origin) (1819 to 2590 residues) incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.23, ALogP 5.74, HBA 5, HBD 0, PSA 60.25, QED 0.45
Compound (SMILES): CC1(Nc2nc(N)nc3cc(-c4cc[nH]n4)ccc23)CC1
InChIKey: KNPJIDCHCYGPIK-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 280.34, ALogP 2.57, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-RWAHBOCMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]UR-MK299 from human Y1 receptor expressed in human SK-N-MC cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): Cn1c(=O)ccn(Cc2coc(-c3cccc(O)c3)n2)c1=O
InChIKey: QVAKECGPKYOKIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCC(=O)O)cc4)cc23)c1
InChIKey: JTXLCBPHQQFFNS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 400.48, ALogP 4.59, HBA 4, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCc1cccc(C(F)(F)F)c1
InChIKey: FNAZQUMHXDGESK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 456.51, ALogP 4.49, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1ncccc1C(F)(F)F)c1cc(Cl)c(O)c(Cl)n1
InChIKey: JHFYNKKURGFMRK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.27, ALogP 4.15, HBA 7, HBD 3, PSA 117.1, QED 0.46
Compound (SMILES): Oc1cc(OCc2cccc(C(F)(F)F)c2)ccc1CNc1ccccc1
InChIKey: YSUOIPKFWMPZPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.37, ALogP 5.6, HBA 3, HBD 2, PSA 41.49, QED 0.59
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JAPWBQCQUOSIEM-CXQPBAHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 522.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 551.55, ALogP -0.81, HBA 13, HBD 1, PSA 208.73, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cncc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: LWSHJIDSLYHZGH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.37, ALogP 3.82, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CCOc1ncc2cc(-c3ccc4c(c3)nc3n4CCN(C)C3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: JHTUHFMGYFXIDU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 518.52, ALogP 4.24, HBA 9, HBD 0, PSA 87.3, QED 0.33
Compound (SMILES): CCCOc1ccc2c(C)cc(=S)oc2c1OCCC
InChIKey: VSRJCSLKWFOAFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATChI as substrate
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 292.4, ALogP 5.05, HBA 4, HBD 0, PSA 31.6, QED 0.7
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCCOc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: JOEZCLJLASAPKY-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.47, ALogP 1.58, HBA 7, HBD 6, PSA 201.13, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIKey: NPUARDWWHXOZHE-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 16670 nM (pChEMBL 4.78000020980835)
Descriptors: MW 388.25, ALogP 6.05, HBA 3, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cccn1-c1ccccc1
InChIKey: GCIXFKDHTNXJOB-ZHZULCJRSA-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 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 371.4, ALogP 3.98, HBA 4, HBD 1, PSA 74.9, QED 0.71
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cnccc4C)c[nH]c3n1)CN(C)CC2
InChIKey: HWLJSQXXFVFQQZ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.73, ALogP 5.06, HBA 9, HBD 3, PSA 128.37, QED 0.22
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)c2cc3ccccc3n12
InChIKey: MKJSDVDQZUEYJR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.43, ALogP 2.45, HBA 8, HBD 1, PSA 98.59, QED 0.5
Compound (SMILES): COc1cc(C(=O)NO)ccc1CN1CCCc2cccnc21
InChIKey: FMTLWMFHXZBAOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.16, HBA 5, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: CXYYGFDDZXMUHZ-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 514.5, ALogP 4.25, HBA 7, HBD 1, PSA 78.43, QED 0.51
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ncc(F)cn2)c(=O)c2ccc(Br)cc12
InChIKey: JJHMTJKMOOHZGU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs by ELISA assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.24, ALogP 2.85, HBA 6, HBD 1, PSA 89.77, QED 0.7
Compound (SMILES): CN1C(=O)/C(=C/c2ccccn2)NC1=S
InChIKey: DDZJGQSVQONJTH-VURMDHGXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.27, ALogP 0.77, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CNC(=O)CCS(=O)(=O)N1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: QFBNLBOPENWNTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 361.9 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.58, ALogP 2.75, HBA 6, HBD 1, PSA 108.73, QED 0.6
Compound (SMILES): c1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: YOPVKOYCNGNBIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 364.47, ALogP 4.21, HBA 6, HBD 1, PSA 50.28, QED 0.68