lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1cccc(N2CCCC2)c1)c1cncc(C(F)(F)F)c1
InChIKey: ROLVOXBGJQLJRR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 462.46, ALogP 4.06, HBA 7, HBD 2, PSA 100.11, QED 0.59
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCN(CCO)CC4)nc(C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: AZCVMDQKOWCQAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 577.63, ALogP 3.34, HBA 10, HBD 2, PSA 106.95, QED 0.42
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2cc(Cl)ccc21
InChIKey: CXIWENDAGAMPOG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.69, ALogP 3.37, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(C3CC3)c2)c1
InChIKey: IHPVERJAJFGVIH-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 = 99.4 nM (pChEMBL 7)
Descriptors: MW 289.76, ALogP 3.47, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccc2ccccc2c1
InChIKey: BXWQBZMXGRQEDC-GOTSBHOMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 499.52, ALogP 4.19, HBA 7, HBD 4, PSA 127.53, QED 0.24
Compound (SMILES): NC(=O)c1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: ZBKNTEIFLITACO-SFTDATJTSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 101.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 456.55, ALogP 3.33, HBA 6, HBD 4, PSA 117.83, QED 0.34
Compound (SMILES): O=C(Nc1cc(Cl)c(C(F)(F)F)cn1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: AEYBIZZXSMKHDX-ISVAXAHUSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 400.76, ALogP 4.58, HBA 3, HBD 1, PSA 58.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(O)c(OC)c1)CC2=O
InChIKey: UDQVBNAQKIDLQX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5395.11 nM (pChEMBL 5.269999980926514)
Descriptors: MW 300.31, ALogP 3.12, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)nc1
InChIKey: YDHNVOCAWONJTO-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 707.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.87, ALogP 2.8, HBA 5, HBD 3, PSA 117.42, QED 0.64
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1ccccc1Cl)[C@@H]23
InChIKey: BJWRDAYSMQRNBI-NLEAXPPASA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 389.97, ALogP 5.24, HBA 2, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cnccn2)cc1F)c1cccc(NS(=O)(=O)C2CC2)n1
InChIKey: XWRTUXBYQDKXER-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.52, ALogP 3.5, HBA 6, HBD 2, PSA 113.94, QED 0.56
Compound (SMILES): OCCCCCC/C=C\C[C@H](O)[C@@H](O)[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SZRBDHKPWRMFAO-QDZNWGKSSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee bean alpha-galactosidase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.57, ALogP -3.52, HBA 12, HBD 10, PSA 212.56, QED 0.08
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(OCC(=O)O)c3)c(=O)c2)nc(N)n1
InChIKey: MIOLZAHDMHQTMX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 2074 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.49, ALogP 3.25, HBA 8, HBD 2, PSA 144.12, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(Oc5ccccc5)cc4)ccc3[nH]1)CC2
InChIKey: XMWVWWIHWAENOM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 504.59, ALogP 6.84, HBA 4, HBD 1, PSA 63.79, QED 0.27
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)nn23)cc1OC
InChIKey: BAYMHSRLYALBOD-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.52, ALogP 3.14, HBA 8, HBD 1, PSA 107.29, QED 0.45
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3cc(O[Si](C)(C)C(C)(C)C)ccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21
InChIKey: QEGFUVSPIZXAGI-HVCNVCAESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 569.82
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIKey: QOIKDVCHQYXCQL-GASCZTMLSA-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 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 450.47, ALogP 2.76, HBA 7, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: ULYBTXJNQXAQFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 418.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.7, QED 0.45
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccccc1
InChIKey: CCKDABRNCXXPNF-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 259.27, ALogP 3.33, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(CNCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: FUNLZQIXDDMDQG-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.54, ALogP 5.24, HBA 3, HBD 2, PSA 37.19, QED 0.48
Compound (SMILES): COc1cc2c(Cc3ccc(NS(N)(=O)=O)cc3)n[nH]c(=O)c2cc1OC
InChIKey: QPVNZUGJCGHUTD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.42, ALogP 1.15, HBA 6, HBD 3, PSA 136.4, QED 0.58
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JXCUFSUBAFSBJL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.62, ALogP 4.5, HBA 7, HBD 1, PSA 93.89, QED 0.38
Compound (SMILES): CCNC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: PNFOYHHZIKADIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 224.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 265.32, ALogP 2.98, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCC(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: BEQMZNGWFQTJAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 14443 nM (pChEMBL 4.840000152587891)
Descriptors: MW 338.42, ALogP 2.77, HBA 4, HBD 3, PSA 89.7, QED 0.68
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)C1CCC1)C2(C)C
InChIKey: NRJPWLUNJTZBIM-MRXNPFEDSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.57, ALogP 4.23, HBA 5, HBD 1, PSA 74.35, QED 0.65
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2nccn2c1
InChIKey: GRANJWDMKHMCLN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.36, ALogP 2.82, HBA 4, HBD 1, PSA 60.39, QED 0.75
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: GYCGVQRHVFYVEK-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.81, ALogP 3.55, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: AEWBSJTXVXLCAY-QRWMCTBCSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 572.56, ALogP 4.19, HBA 8, HBD 1, PSA 102.24, QED 0.33
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1N(Cc1cc2ccc(O)cc2oc1=O)S(=O)(=O)c1ccc(F)cc1F
InChIKey: FMBOZAUZAYJAQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 716.72, ALogP 6.05, HBA 11, HBD 1, PSA 154.18, QED 0.17
Compound (SMILES): CN1C(=O)/C(=C/c2cn(C)c3ccccc23)NC1=S
InChIKey: BOMLJIOFUOQOPT-XFFZJAGNSA-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 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 271.35, ALogP 1.87, HBA 3, HBD 1, PSA 37.27, QED 0.64
Compound (SMILES): CC(C)(C)CCNC(=O)c1ccccc1NC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: KOCYKGXZMDKDAU-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 409.31, ALogP 5.12, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): Clc1ccc(-c2nnc(NCC3CCCO3)c3ccccc23)cc1
InChIKey: FVFXAPATLSJYGX-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 ATP/LPS addition measured after 1 hrs
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.83, ALogP 4.54, HBA 4, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Nc2nc(C3=CCCCC3)nc3c(C4=CCCCC4)csc23)cc1)N1CCCC1
InChIKey: JGWGKJURXOIDPO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.72, ALogP 7.13, HBA 6, HBD 1, PSA 75.19, QED 0.37
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1cccc2ccccc12
InChIKey: ANBZXUKKFHMQTO-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.42, ALogP 3.46, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(C(C)(C)C)cc2)c(F)c1
InChIKey: QZRSHYQTGBBNPO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.37, ALogP 4.98, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-QVYJARAXSA-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 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CCOc1cccc2cc(CNCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: KSDJMCCCOMZTOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.45, ALogP 4.23, HBA 5, HBD 2, PSA 76.49, QED 0.42
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1I
InChIKey: WDBIGXAHVZDOHO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 450.28, ALogP 2.37, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccc(F)cc3)c(CCNC(C)=O)c2c1
InChIKey: QLGAOQBGGDUACO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.4, ALogP 3.08, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): COCCn1c(=O)ccc2c(NC(=O)NCc3ccc(C(F)(F)F)nc3N3CCC(C)CC3)cccc21
InChIKey: IDJMQZWWQLHILP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 517.55, ALogP 4.62, HBA 6, HBD 2, PSA 88.49, QED 0.48
Compound (SMILES): O=C(O)c1nccn1CCc1ccc2c(c1)CCO2
InChIKey: CFNYMRXAJWDUPV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 1.76, HBA 4, HBD 1, PSA 64.35, QED 0.91
Compound (SMILES): CCc1ccc(-c2ccc(Oc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc2)cc1
InChIKey: FILFPYRLLAYZFP-SANMLTNESA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 571.56, ALogP 5.12, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCO[C@@H]2C)s1
InChIKey: WDIJHNXXFBPTDH-ZWNOBZJWSA-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 6.698999881744385)
Descriptors: MW 479.92, ALogP 3.91, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(C4=CCCCC4)c3c2)c1
InChIKey: CNBFWEWIGARBIQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 339.39, ALogP 5.41, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccco2)nnc1N
InChIKey: MUWVADGBLNVINA-JTQLQIEISA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(N)=O)CCC3)c(F)c2)c1
InChIKey: KUMWUGIZWNDWBG-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.37, ALogP 3.54, HBA 3, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): O=C(CCN1Cc2ccc(Br)cc2C1)c1ccc2c(c1)OCCO2
InChIKey: YNRDGBSTSLMVFG-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.26, ALogP 3.81, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)cc1
InChIKey: CYOBQZYYRHOFJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.44, HBA 4, HBD 3, PSA 79.04, QED 0.47
Compound (SMILES): CC(=O)NCCNCc1cnc2c(N3CCc4c(-c5ccccc5)cccc43)nccc2c1
InChIKey: VARSGNUDHKQHSO-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 incubated for 105 mins by HTRF assay
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.55, ALogP 4.22, HBA 5, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): Fc1cc(F)c2ccc(Cn3ccnc3)cc2c1
InChIKey: XBTZYLGZXDDFOH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 359.75 nM (pChEMBL 6.440000057220459)
Descriptors: MW 244.24, ALogP 3.36, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ncccc3F)cc2)cc1.Cl
InChIKey: AJJMHQJEVTYQHM-BWHNMYKKSA-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 477.58, ALogP 4.53, HBA 5, HBD 1, PSA 77.68, QED 0.46
Compound (SMILES): CC(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: WPTMCRMLIQJSPU-AVGNSLFASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 419.4, ALogP 0.5, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3=CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: CMGYOUDTDJWTRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.43, ALogP 2.62, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC
InChIKey: QSYLEIOAHHNXEV-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 569.72, ALogP 3.26, HBA 7, HBD 3, PSA 131.19, QED 0.25
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCCCC2)s1
InChIKey: RJYHAOWTNZPAGB-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 6.698999881744385)
Descriptors: MW 459.96, ALogP 4.93, HBA 8, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): Cc1csc2c(NC(C)(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: KVGLBDUQGYVHJR-UHFFFAOYSA-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 514.5, ALogP 4.5, HBA 7, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: WPPYPSPZKNAEEZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 368.36, ALogP 5.26, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): Cc1nc2c(F)cc(-c3c[nH]c4ccc(-c5cccc(S(C)(=O)=O)c5)cc34)cc2n1C(C)C
InChIKey: NHSQEZBTKCNHOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.56, ALogP 6.28, HBA 4, HBD 1, PSA 67.75, QED 0.34
Compound (SMILES): O=C(CC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YKAAGRTXXJRTMR-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 2.45, HBA 5, HBD 0, PSA 90.17, QED 0.36
Compound (SMILES): CCCCC1CCC(=O)C(C(=O)CC(C)=O)C1
InChIKey: OECJXXRPGSDXEA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) using TMB as substrate incubated for 90 mins
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 238.33, ALogP 2.71, HBA 3, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2cccnn2)cc1NCc1ccc(F)cc1
InChIKey: JQKBNXFGPDJRHZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): CCC(O)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: TXHXBRCAGIHIML-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.47, ALogP 1.13, HBA 8, HBD 3, PSA 113.03, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4cccnc4Cl)sc23)cc1
InChIKey: GRYWYIJUYCGWKM-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(Br)c2)c1
InChIKey: WOTMQCDESBJWCA-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 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.59, ALogP 3.36, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCCN1CCC(C)CC1
InChIKey: ONUNLGUVZMRNNK-RMKNXTFCSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 491.63, ALogP 5.98, HBA 6, HBD 1, PSA 68.23, QED 0.26
Compound (SMILES): CN1CCN(c2cccc(-c3cc(-c4ccncc4)n[nH]3)c2)CC1
InChIKey: HQROUMRWADYDGJ-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 2.89, HBA 4, HBD 1, PSA 48.05, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: KJDVJNQAKIMFBH-IOTRMSRUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 577.7, ALogP 2.05, HBA 8, HBD 5, PSA 171.13, QED 0.17
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)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
InChIKey: OHQOGIWNBYQPBT-GRRBOJRFSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3426.92
Compound (SMILES): COc1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cn1
InChIKey: GPHBWSZKPCWIIF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.4, ALogP 2.57, HBA 8, HBD 1, PSA 99.12, QED 0.75
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc([C@@H](O)C(F)(F)F)n1
InChIKey: UZYWWOWQGPMEIC-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.44, ALogP 2.15, HBA 8, HBD 2, PSA 118.81, QED 0.54
Compound (SMILES): Nc1ccc(-c2[nH]c(Cn3c4c(c(-c5cc(Cl)ccc5-n5cnnn5)cc3=O)C(=O)CC4)nc2F)c(F)n1
InChIKey: CAXAYLGJRIWTSN-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 535.9, ALogP 2.97, HBA 10, HBD 2, PSA 150.26, QED 0.33
Compound (SMILES): CC(NC(=O)CNCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: DQPOBPRAMICVLU-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to recombinant GID4 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.45, ALogP 1.09, HBA 4, HBD 4, PSA 107.53, QED 0.49
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C2CCCC2)ncc1C(=O)Nc1nnc(O[C@@H]2CCOC2)s1
InChIKey: KHHJOTLUWINHSR-CQSZACIVSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502, ALogP 4.73, HBA 9, HBD 1, PSA 108.35, QED 0.46
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIKey: DNMKCAAHTWLJHQ-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.44, ALogP 4.51, HBA 6, HBD 2, PSA 105.68, QED 0.35
Compound (SMILES): O=C1N/C(=N\c2c(Cl)cccc2Cl)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: QVOSGHYQVHVFNH-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.24, ALogP 4.35, HBA 4, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(CCCCC(=O)NO)CC3
InChIKey: VHCUCAALIWDSQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 215.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 318.37, ALogP 2.48, HBA 5, HBD 2, PSA 74.94, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CC[C@H](C#CC(=O)N2CCC[C@@H](c3ccc(Cl)c(Cl)c3)C2)C1
InChIKey: OUPVMVHXMWBFDP-GOEBONIOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signalling pathway in human PBMC cells assessed as IFN alpha induced p-STAT1 level
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.37, ALogP 2.98, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): c1ccc(COc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIKey: RLWLFGOTISTXLE-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin) in presence of 33P-ATP radiolabeled kinase assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 316.36, ALogP 3.45, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)CCc3ccc(Cl)cc3Cl)CC2)C1=O
InChIKey: ZFTBKNWUTBVWMI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.4, ALogP 3.08, HBA 4, HBD 1, PSA 86.95, QED 0.68
Compound (SMILES): CC(c1ccccc1Cl)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: LAEVPFZIDQMCJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 362.76, ALogP 3.74, HBA 3, HBD 1, PSA 54.86, QED 0.77
Compound (SMILES): COCC(O)CNc1ncc(C)c(-c2ncnn2C)n1
InChIKey: RJGLYLAPQNQHIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 278.32, ALogP 0, HBA 8, HBD 2, PSA 97.98, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1cc2sccc2[nH]1)NC1CCOCC1
InChIKey: UHEVGSUXNJAKIT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 1.25, HBA 4, HBD 3, PSA 83.22, QED 0.79
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc3ccccc3c2)=C1C
InChIKey: SIXOCHCUFIXNLV-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 463.96, ALogP 5.47, HBA 4, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccccc4)nc3c2)cnc2c1NCCO2
InChIKey: WLJUJKAJLFFWBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 384.44, ALogP 4.13, HBA 7, HBD 3, PSA 97.98, QED 0.46
Compound (SMILES): N#Cc1cncnc1
InChIKey: XVIAPHVAGFEFFN-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 105.1, ALogP 0.35, HBA 3, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: KFBFVOHAXJMGQZ-AWEZNQCLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.47, ALogP 2.21, HBA 7, HBD 0, PSA 81.29, QED 0.72
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: DNQXEIRWTJRESO-OROGXDDESA-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 173.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 577.64, ALogP 1.5, HBA 12, HBD 5, PSA 164.24, QED 0.18
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)C45CCC(CC4)C5)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: WHYXPBZMYSJIOI-NNLPGIIWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 529.6, ALogP 3.67, HBA 9, HBD 2, PSA 137.49, QED 0.48
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)C(F)(F)F)c2n1
InChIKey: FIGXELLHJLGYNS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.25, ALogP 2.19, HBA 4, HBD 2, PSA 96.36, QED 0.9
Compound (SMILES): O=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1Br.[Cl-]
InChIKey: RFISFQNENBZRCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine as substrate incubated for 120 mins by Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.22, ALogP 3.53, HBA 1, HBD 1, PSA 32.98, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc2c(c1)OCCO2
InChIKey: IEVHQEMRVQWPMJ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 361.36, ALogP 2.98, HBA 5, HBD 3, PSA 104.92, QED 0.52
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: WBHVGUYXAZIVHV-ZROIWOOFSA-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 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 295.3, ALogP 2.52, HBA 3, HBD 2, PSA 85.76, QED 0.85
Compound (SMILES): Fc1cc(-c2cncc(Cl)n2)ccc1C(F)(F)F
InChIKey: WGZLNMICLPTIOE-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 276.62, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): CCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: BARVLWGEXXBNMM-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 780.85, ALogP 2.94, HBA 15, HBD 5, PSA 254.35, QED 0.07
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4[nH]3)[nH]n2)cc1Cl
InChIKey: CVSRUJPBQKMOAS-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 402.24, ALogP 4.52, HBA 4, HBD 3, PSA 95.69, QED 0.47
Compound (SMILES): O=c1[nH]c2sc3c(c2c(=O)n1O)CCC3
InChIKey: MXFUJJRADMGVQA-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 224.24, ALogP 0.48, HBA 5, HBD 2, PSA 75.09, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C(\C)c3ccc(Br)cc3)CC2)cn1
InChIKey: SFZVRDXUPDAREN-FYWRMAATSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 444.33, ALogP 3.24, HBA 4, HBD 0, PSA 62.74, QED 0.68
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN(C)CCO)cc2Cl)cccc1-n1cccc1
InChIKey: FWYTYYRXGJCCAX-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 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.03, ALogP 5.29, HBA 7, HBD 1, PSA 83.54, QED 0.29