lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2nn1C
InChIKey: LQEIDFTYMQNPBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 404.3, ALogP 3.46, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): Cc1ncn(CC(F)F)c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)[nH]1
InChIKey: OGSWCIPCMCTXTK-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.48, ALogP 5.06, HBA 5, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YAHLQUORUIUIDA-FWJQBXCUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1130.4
Compound (SMILES): COc1nc2ccc(C#N)cc2cc1[C@@H](c1cccc2c1OCO2)[C@@](O)(CCN(C)C)c1cc(SC)nc(SC)c1
InChIKey: OGBRFKMQZAEOTG-GRKNLSHJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 588.76, ALogP 5.65, HBA 10, HBD 1, PSA 100.73, QED 0.23
Compound (SMILES): Cn1cc(Cc2ccc(F)cc2)nc1-c1nc2n(c(=O)c1O)CCOC2(C)C
InChIKey: PGVHQZJWJLSWBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 384.41, ALogP 2.34, HBA 7, HBD 1, PSA 82.17, QED 0.75
Compound (SMILES): Nc1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: FDVSJQWHFBHOPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 173.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 388.45, ALogP 0.51, HBA 5, HBD 2, PSA 126.8, QED 0.74
Compound (SMILES): CC12CC3CC(C)(C1)CC(N1C(=O)C(=O)N(C4C5CC6CC(C5)CC4C6)C1=O)(C3)C2
InChIKey: XMABCDAVUPRVJW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.56, ALogP 4.35, HBA 3, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): COc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)C4CC(=O)O)cc3)C(C)C2)c(Cl)cn1
InChIKey: GKIUHMMLGAMMOO-AUPDUATKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation of GPR40 (unknown origin)
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 540.97, ALogP 5.26, HBA 7, HBD 1, PSA 87.49, QED 0.51
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1F)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: RATHBSGZCUJXBA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.63, ALogP 6.6, HBA 2, HBD 5, PSA 84.74, QED 0.13
Compound (SMILES): Cl.c1cncc(OC[C@]23C[C@H]2CCN3)c1
InChIKey: XIPZSVRUCKXKTQ-FOKYBFFNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 241.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): COc1ccccc1CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NKNVQTJFJKZPQJ-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 4.04, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cn1
InChIKey: IEJBULVHHQXFQG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 442.48, ALogP 2.22, HBA 9, HBD 1, PSA 103.41, QED 0.51
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2c3ccccc3cc3ccccc23)C1
InChIKey: DBUFMYHPGGUVEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.49, ALogP 6.08, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): CC[C@@](O)(c1nnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)n1)C(F)(F)F
InChIKey: UZTDYJVVVFMAQX-OAQYLSRUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.42, ALogP 3.33, HBA 7, HBD 2, PSA 119.81, QED 0.41
Compound (SMILES): CCCCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: DOWLXLLMJZRLFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 525.62, ALogP 5.04, HBA 6, HBD 2, PSA 92.02, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C([C@@H](C)c1ccc(OC)c(OC)c1O)=NCC2
InChIKey: MRIXQJHQZAJICE-LBPRGKRZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.43, ALogP 3.58, HBA 6, HBD 1, PSA 69.51, QED 0.84
Compound (SMILES): CN[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](Cc1ccc(O)cc1)C(N)=O
InChIKey: AGBBPVCMSXHJNT-CMOCDZPBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 619.77, ALogP -1.96, HBA 8, HBD 12, PSA 286.45, QED 0.04
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)nc1
InChIKey: VCOKEGJCZJHISM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.7, ALogP 2.09, HBA 6, HBD 0, PSA 77.74, QED 0.5
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4[nH]ncc24)C3)CC1
InChIKey: PQYZPEBTMDDKNX-NRFANRHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 544.7, ALogP 3.35, HBA 8, HBD 1, PSA 93.72, QED 0.45
Compound (SMILES): CCc1cc(-c2nnn(CC(N)=O)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O
InChIKey: ZLPDHZIQNNUNJC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 469.82 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.46, ALogP 1.47, HBA 8, HBD 3, PSA 148.4, QED 0.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)N[C@H]3Cc4cn(nn4)CCCC[C@@H](C(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H]([C@@H](C)O)NC3=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: QJUJPFNLFJALPR-MOUPLPCPSA-O
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1426.67
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2ccccc2c1
InChIKey: IHQHCVHDQLNOFY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 149.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 373.84, ALogP 6.6, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3c(Cl)cccc3Cl)cc2o1
InChIKey: QEOYHBDGERTIQV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 465.29, ALogP 6.45, HBA 5, HBD 0, PSA 69.65, QED 0.29
Compound (SMILES): C=C1C[C@@H](C(=O)Nc2ccc(F)cn2)N(C(=O)[C@@H](CC(=O)NO)CC2CCCC2)C1
InChIKey: FGYHGBGJGOUSBC-WBVHZDCISA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.47, ALogP 2.41, HBA 5, HBD 3, PSA 111.63, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c1cc(-c1ccc(F)cc1)c1ccccc12
InChIKey: PILVTCPXUJFNTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.3, ALogP 3.88, HBA 2, HBD 1, PSA 45.75, QED 0.54
Compound (SMILES): CCCCc1cc(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)c(C(=O)O)[nH]1
InChIKey: IUQPCBOOXYHWRN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.89, ALogP 5.14, HBA 3, HBD 4, PSA 102.42, QED 0.41
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)OCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: ZKAJHBJPEVLBJV-OPAXANQDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.71, ALogP 5.79, HBA 4, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): CCC[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: IHTJJXVFLQWISD-HOOXPUODSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 510.61, ALogP 5.45, HBA 5, HBD 1, PSA 98.83, QED 0.44
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C#N)ccc3c2n1CC(C)C
InChIKey: FOLKUNKWCIRWGQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.43, ALogP 4.04, HBA 5, HBD 1, PSA 80.52, QED 0.77
Compound (SMILES): C#CCCC1(CCN2CCN(Cc3cc(NC(=O)c4ccc5c(c4)CN(c4cncnc4)CC5C)cc(C(F)(F)F)c3)CC2)N=N1
InChIKey: JIWDARSLJLJJAK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus expression system using fluorescein-Poly GAT as substrate incubated for 1 to 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 576.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 630.72, ALogP 5.95, HBA 8, HBD 1, PSA 89.32, QED 0.28
Compound (SMILES): CC(C)CCn1c2c(c3ccc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: TVRRGXDILJCSHV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.46, ALogP 4.33, HBA 5, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1cccc(CN2CCCC2=O)c1)c1ccc(-n2ccnc2)cc1
InChIKey: KVCHSRDQDOZTBF-QGZVFWFLSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 388.47, ALogP 3.49, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](F)C4)cc(C)nn23)cc1OC
InChIKey: WHZPDSQCZWMBJQ-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.43, ALogP 3.58, HBA 6, HBD 0, PSA 51.89, QED 0.7
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCn4c(nnc4C4CC4)C3)c2c1Cl
InChIKey: XCXORGDGYPDHFO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.95, ALogP 3.26, HBA 8, HBD 0, PSA 76.8, QED 0.48
Compound (SMILES): Nc1ccc(F)cc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: XSNNYLLCIBEWBI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 517.54, ALogP 3.87, HBA 5, HBD 3, PSA 121.18, QED 0.35
Compound (SMILES): O=c1n(Cc2nc3nc(Cl)ccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: MCKPYGHZROZIEX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.88, ALogP 2.75, HBA 8, HBD 1, PSA 90.76, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: CSMSDNIIZYTOTG-MOSHPQCFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.52, ALogP 6.36, HBA 4, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): N#CCCNNC(=O)c1cccc(OCc2ccccc2)c1
InChIKey: IVHIRKOPYCFNKX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.34, ALogP 2.41, HBA 4, HBD 2, PSA 74.15, QED 0.61
Compound (SMILES): COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(C)cc3)nn2)cc1
InChIKey: VYUDJPGSULLWAS-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O75832
Assay: Binding affinity to gankyrin (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.47, ALogP 2.7, HBA 8, HBD 0, PSA 100.38, QED 0.32
Compound (SMILES): O=C(O)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: PLOROTCZCNJQOC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 241.25, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC(C)N(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: IFBZBDZPCMAIAR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.56, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIKey: PFIPEWJKRTWVRM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)C(F)(F)C(=O)NCCc1ccccc1
InChIKey: LRGFYGVMUMQXCZ-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.36, ALogP 3.18, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)CCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KISCJPSVCYZKED-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 465.31, ALogP 1.91, HBA 8, HBD 3, PSA 132.95, QED 0.18
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OCCCN(C)C)nc23)cc1OC
InChIKey: ATYKMHIJRBRZOA-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.54, ALogP 3.99, HBA 8, HBD 1, PSA 87.14, QED 0.39
Compound (SMILES): CCOc1cc(Cl)c(C(=O)N(C)C(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: AXBPFEFMNUBLBT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 587.15, ALogP 4.24, HBA 9, HBD 1, PSA 90.48, QED 0.44
Compound (SMILES): CN(C)CCCN(C)c1nccc(N(C)CCC#N)n1
InChIKey: GBZLLNLQTSKMDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.39, ALogP 1.21, HBA 6, HBD 0, PSA 59.29, QED 0.71
Compound (SMILES): Cc1nnc(-c2cncc(OC[C@@H]3C[C@H]4C[C@H]4N3)c2)o1.O=C(O)C(=O)O
InChIKey: DIQMNIIVZFCXKQ-ACCMUYOQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 407.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 272.31, ALogP 1.57, HBA 6, HBD 1, PSA 73.07, QED 0.91
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1CC
InChIKey: YTKGRQQMNAMSDV-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 290.39, ALogP 3, HBA 5, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
InChIKey: AUCYBCJRRYAJGN-DEOSSOPVSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 468.56, ALogP 4.56, HBA 5, HBD 1, PSA 88.32, QED 0.45
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3C)cc2c1
InChIKey: XXZCUMSTLDGVBM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 379.46, ALogP 3.48, HBA 3, HBD 3, PSA 85.43, QED 0.63
Compound (SMILES): CN1CCN(Cc2csc(-c3ccc4c(c3)c(C(=O)N/N=C/c3ccc(F)cc3)cn4C)n2)CC1
InChIKey: SNBFDOWXGDTBRT-CCVNUDIWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 490.61, ALogP 3.95, HBA 7, HBD 1, PSA 65.76, QED 0.33
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1C)C(F)(F)F
InChIKey: MEGPNUDVAPPIRN-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 643.13, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(CC3CSC4(CCCC4)S3)CC2)cc1
InChIKey: XXVSYSSDEBBIRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 347.59, ALogP 5.06, HBA 3, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC[C@@](O)(c1cn(C(C)c2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: SJIFJFPZDNDEGR-KBEVUASJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.46, ALogP 4.5, HBA 6, HBD 2, PSA 106.92, QED 0.39
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)N(C(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)C2CCCC2)cc1
InChIKey: STFRPMNBRCPYEZ-HMMYKYKNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 577.69, ALogP 7.32, HBA 6, HBD 2, PSA 117.42, QED 0.22
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)N(C)c1cccnc1
InChIKey: QYLQDMFJQJNRDM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 260.72, ALogP 3.32, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CC(C)CCN1CCN([C@@H](CNCc2ccccc2)CC2CCCCC2)C[C@@H]1CC(C)C
InChIKey: GCNDGNXMQOEIIO-WDYNHAJCSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Induction of LAT1-mediated polyamine efflux in human L3.6PL cells assessed as reduction in cell viability after 48 hrs by MTS assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.75, ALogP 6.19, HBA 3, HBD 1, PSA 18.51, QED 0.42
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: IJXSYBUPEOCYHZ-HEHNFIMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.46, ALogP 3.39, HBA 5, HBD 1, PSA 77.45, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2snc3cc(-c4ccccc4)cnc23)C[C@H](C)O1
InChIKey: SYWFZFWQEYRYGP-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 325.44, ALogP 3.97, HBA 5, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=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)N2
InChIKey: DHTNRTMXIHZROH-GPFURODJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2233.62
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIKey: CCKAJIGVRVSHPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 407.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 549.65, ALogP 3.27, HBA 7, HBD 1, PSA 150.64, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3csc(-c4ccccc4Oc4ccccc4)n3)CCCC2)cc1
InChIKey: ZDCFSPSFRJWQSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 499.59, ALogP 6.17, HBA 6, HBD 3, PSA 100.55, QED 0.21
Compound (SMILES): COC(=O)CN(C)C(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: HSEBECGWTBSSRH-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 570.73, ALogP 4.7, HBA 8, HBD 1, PSA 111.99, QED 0.33
Compound (SMILES): O=c1n(Cc2cc3cc(F)ccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: XGGJMZXSHPRWRO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.45, ALogP 3.45, HBA 6, HBD 1, PSA 64.98, QED 0.49
Compound (SMILES): Cn1c(-c2nc(C3CC3)c[nH]2)cc2sccc21
InChIKey: DBGOILPCEQRSCM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 243.34, ALogP 3.51, HBA 3, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c1
InChIKey: QVKRGZALEHLJFM-XYURVEJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.54, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3ccccc3o2)cc(OC)c1OC
InChIKey: NXKKCSAWPYGOIN-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.55, ALogP 4.17, HBA 7, HBD 1, PSA 86.06, QED 0.56
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2ccccc12)C(F)(F)F
InChIKey: ZHTPYXZPCVSSGB-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 622.69, ALogP 6.24, HBA 8, HBD 2, PSA 135.28, QED 0.21
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2cccc(C)c2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: IXJAYHQRMNJRAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.55, ALogP 6.23, HBA 3, HBD 3, PSA 82.8, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCS(=O)(=O)CC3)c12
InChIKey: PXXCTVCAYXWEMB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 494.57, ALogP 2.11, HBA 9, HBD 1, PSA 119.73, QED 0.57
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4cccc(F)c4c3)nn2)CC1
InChIKey: CHIDSEUGTZJIKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@H]1CCNC1)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: NQSDHKFYTJFWTL-DAFXYXGESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.56, ALogP 3.91, HBA 9, HBD 1, PSA 100, QED 0.4
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: YVMQUVFVYIFGLY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 348.45, ALogP 4.23, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): CCCCNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2
InChIKey: WVAFMFLAAGBATC-OXIWPEFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 297.42, ALogP 0.99, HBA 5, HBD 2, PSA 76.71, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: YWACDKZPYSQVFM-QJSKOQLASA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Inhibition of CBX6 (unknown origin) assessed as inhibition of CBX4 disruption by competitive FP assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 968.92, ALogP 0.4, HBA 10, HBD 10, PSA 295.45, QED 0.04
Compound (SMILES): COc1ccc(-c2ccc3nsc(N4C[C@@H](C)O[C@@H](C)C4)c3n2)cc1OC
InChIKey: BVEGTKGHXUUTRR-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.49, ALogP 3.99, HBA 7, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: GPIAXYBQNBZREK-FOCLMDBBSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 106.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.44, ALogP 4.8, HBA 2, HBD 0, PSA 44.1, QED 0.6
Compound (SMILES): O=C(C[C@H]1CC[C@H](C(=O)O)CC1)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIKey: WVIXCWOWBSFYJV-UAPYVXQJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.53, ALogP 4.39, HBA 4, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): ONC[C@H]1C[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CRWSANGHPPOCOC-QEZVQXRLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 456.97, ALogP 3.39, HBA 6, HBD 5, PSA 97.88, QED 0.37
Compound (SMILES): CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1nc(-c2ccncc2)no1
InChIKey: LOWUWXYFDSDVJY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.4, ALogP 1.96, HBA 7, HBD 1, PSA 117.87, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2c(c1)OCO2
InChIKey: PFXZHPRAPCMESS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.28, ALogP 1.77, HBA 7, HBD 0, PSA 83.31, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1
InChIKey: GEFBDVVSBPPDRP-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 447.47, ALogP 2.86, HBA 8, HBD 0, PSA 90.96, QED 0.47
Compound (SMILES): CCCn1c2c(c3ccc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: SDLGHTFASQUKLD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 345.4, ALogP 3.69, HBA 5, HBD 1, PSA 60.05, QED 0.6
Compound (SMILES): CC(C)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: SZRNZUUUCFGQSQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.98, ALogP 4.89, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(Cl)nc(C#N)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: NNGUTMALIFNSPA-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of human recombinant His6Gb1-tagged HIF2alpha PAS B domain (240 to 350 residues)/human recombinant His6/FLAG-tagged ARNT PAS B domain (356 to 470 residues) interaction incubated for 15 mins by by AlphaScreen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 404.85, ALogP 3.35, HBA 6, HBD 1, PSA 91.05, QED 0.77
Compound (SMILES): COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: JNKUNFBRYLQETD-LJQANCHMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 582.61, ALogP 5.82, HBA 7, HBD 2, PSA 100.86, QED 0.24
Compound (SMILES): C[C@@]12C[C@@H]1CC(COc1cccnc1Cl)N2.Cl
InChIKey: MPLPEYOALGZCSY-XPVGXOBFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1c(F)cccc1C(=O)N2
InChIKey: MEFMLRGGUIGYQY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 463.52, ALogP 3.45, HBA 8, HBD 2, PSA 85.86, QED 0.61
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ccnc(C(=O)NCCCN3CCOCC3)c2)cc1
InChIKey: FMTZKAHIIKXZJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using FAM-labeled peptide as substrate pre-incubated for 5 to 10 mins followed by substrate addition and measured after 30 to 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 665.52, ALogP 4.33, HBA 9, HBD 2, PSA 127.68, QED 0.24
Compound (SMILES): CCOC(=O)c1cc(-c2ccn(Cc3ccc(F)cc3)c2)n[nH]1
InChIKey: SCLAOZDUPNQXLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.33, ALogP 3.24, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cn12
InChIKey: AFRMEEZYPRPRRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.24, ALogP 2.36, HBA 6, HBD 1, PSA 75.42, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCNC3CCOCC3)cc1)C(=O)C(C)(C)c1ncc(Cl)cc1-2
InChIKey: CINCRXZLKLNRDD-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.06, ALogP 5.85, HBA 5, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): COc1nn(-c2ccccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: BLKPAPOAEPCQQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.43, ALogP 2.76, HBA 9, HBD 1, PSA 112.64, QED 0.53
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccc(-c2nnn[nH]2)c1
InChIKey: JNGSJTJKESOJRD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 402.89, ALogP 3.86, HBA 7, HBD 2, PSA 96.45, QED 0.49
Compound (SMILES): COc1cccc2c1NC(CO)C1CC=CC21
InChIKey: YDLQDTNNGYGKAA-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP 2.14, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(N(C)C)n1
InChIKey: UAWQGTLWZYKCAW-AKGWNBJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.67, ALogP 5.96, HBA 10, HBD 1, PSA 93.07, QED 0.17
Compound (SMILES): O=C1C(=O)N(c2ccccc2F)C(=O)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: CLIHZCORONMONV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 310.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 356.4, ALogP 3.34, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): Cc1cc(SC[C@@H]2N=C(c3ccc(C(F)(F)F)cc3)S[C@@H]2C)ccc1OCC(=O)O
InChIKey: QAKCXFAZZVMRCF-DYVFJYSZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.52, ALogP 5.52, HBA 5, HBD 1, PSA 58.89, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccc[nH]3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QCPXWEFKAZRXTO-QYVSTXNMSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-Terminal GST tagged human GSK3A expressed in baculovirus expression system after 1 hr by Z'-LYTE assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.33, ALogP -1.49, HBA 10, HBD 5, PSA 181.37, QED 0.34
Compound (SMILES): CC(Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MYGVGPGFPDQQRX-RSXGOPAZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3