lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(c(OC)c1O)CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: APWVCSUULJAZPB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 355.39, ALogP 2.79, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: RUDJLSWOUHMLOU-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 357.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 530.68, ALogP 5.63, HBA 6, HBD 1, PSA 65.77, QED 0.3
Compound (SMILES): N=C(N)c1cccc(-c2ccc3ccc(-c4cccc(C(=N)N)c4)cc3c2)c1
InChIKey: NBKSUHAOHLMMNF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 32520 nM (pChEMBL 4.489999771118164)
Descriptors: MW 364.45, ALogP 4.74, HBA 2, HBD 4, PSA 99.74, QED 0.31
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3O2)cc1
InChIKey: VISQFUDXIJNHRD-RDPSFJRHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.48, ALogP 6.05, HBA 5, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: LUQAVECFWKAEPA-PXJPPFOBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1782.04
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)c(N)c4)CC3)ncnc2c1
InChIKey: ZVUBRMKQHNPLMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.43, ALogP 4.14, HBA 6, HBD 1, PSA 90.57, QED 0.61
Compound (SMILES): Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1
InChIKey: DOBLWTQGEHFPJQ-QFBILLFUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 181.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.33, ALogP 3.26, HBA 5, HBD 2, PSA 71.84, QED 0.63
Compound (SMILES): COC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: ZJPPZVINJMKZKM-ACRUOGEOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 564.71, ALogP 1.64, HBA 8, HBD 3, PSA 143.14, QED 0.33
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc3nccnc3c2)ccc1C(=O)O
InChIKey: JFWZJKCNXNJJET-LGJNPRDNSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.44, ALogP 3.5, HBA 6, HBD 2, PSA 109.47, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: LDMXUTYGEIAPOU-QYZGJDRTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 638.81, ALogP 2.01, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: UDYXSPVICNNUPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(OC)cc(OC)cc3OC)CC2)c1.O=C(O)C(F)(F)F
InChIKey: NAJGJFMDFKHOQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 612.67, ALogP 2.4, HBA 9, HBD 4, PSA 181.05, QED 0.24
Compound (SMILES): NC(=S)N/N=C/c1cc(O)cc(O)c1
InChIKey: RWPXXCPAAIWOGU-ONNFQVAWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.32
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2cc(Cl)ccc2Cl)c2ccc(C)cc2)cc1
InChIKey: AOQQIAVAWKITHZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.32, ALogP 4.99, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): CCN1CCC(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: CTGOENHVWDCQPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.52, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Cc1c(-c2ccccc2)ccc2c1CCNC2=O
InChIKey: ZZFIVVAQPLYJOE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 237.3, ALogP 2.95, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: YWCLCYNIQGIGJF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length active AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate/PDK1/MAPKAPK2/DOPS/DOPC/PtdIns(3,4,5)P3 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.52, ALogP 4.46, HBA 7, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccncc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VDLIUCDBQDRAMZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.55, ALogP 2, HBA 10, HBD 1, PSA 117.31, QED 0.41
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3F)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
InChIKey: BEQZFQSKPLTLNX-MTZWDDMOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 691.42, ALogP -1.78, HBA 20, HBD 7, PSA 335.44, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2nn[nH]n2)c2ccc(N(Cc3nn[nH]n3)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1
InChIKey: WQIYQSZCGZPQSX-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 716.77, ALogP 2.57, HBA 12, HBD 4, PSA 241.88, QED 0.14
Compound (SMILES): O=C(CCN1CCOCC1)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCOCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: CQWSTVJYHAKVMT-BBRNPXLWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1007.3
Compound (SMILES): COc1ncc(N2CCc3ncnc(Nc4cccc(C)c4)c3C2)cc1C
InChIKey: KYZSXHONWRKQKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.45, ALogP 3.8, HBA 6, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)CCCC1
InChIKey: PPCJXDBWXPKFIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 409.49, ALogP 4.01, HBA 5, HBD 2, PSA 104.69, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: FMLKEAMPQFZXSJ-DPLQRKPZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1880.26
Compound (SMILES): CN1C(=O)C(=Cc2cn(CC(O)Cn3c4ccccc4c(=O)c4ccccc43)c3ccccc23)C(=O)N(C)C1=O
InChIKey: GAZPMMMRETXIIJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolic acid as substrate preincubated for 1 hr in presence of NADPH followed by substrate addition by enzyme immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 534.57, ALogP 3.6, HBA 7, HBD 1, PSA 104.85, QED 0.21
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1N1CC(C(N)=O)C1
InChIKey: BUPDVKKSXYCZGX-DLBZAZTESA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 2.15, HBA 5, HBD 1, PSA 88.23, QED 0.77
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)NCCN
InChIKey: AWNBSWDIOCXWJW-OWHMDLSXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) assessed as blockage of TNF-alpha shedding
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 499.61, ALogP 1, HBA 6, HBD 6, PSA 162.65, QED 0.18
Compound (SMILES): O=C1OCc2cc(C3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)cc5)CC4CO3)ccc21
InChIKey: GYSFRDBPWHCPRD-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in HEK293 cells by Tl+ flux assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.49, ALogP 1.16, HBA 9, HBD 0, PSA 102.68, QED 0.53
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CCBr)C4)c3c2)cc1C#N
InChIKey: PCDNLPUURWGHBR-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 495.38, ALogP 3.76, HBA 7, HBD 1, PSA 104.03, QED 0.52
Compound (SMILES): C=CCCNC(=N)NCCCCN
InChIKey: AKRJZJHGIJJBLM-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of 6xHis-tagged recombinant human DDAH1 expressed in Escherichia coli BL21 cells using NMMA as substrate measured after 30 mins by colder reagent based microplate reader assay
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 184.29, ALogP 0.42, HBA 2, HBD 4, PSA 73.93, QED 0.2
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2cn[nH]c2)c1
InChIKey: ZADFUIBTSCHJMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.5, ALogP 4.59, HBA 3, HBD 2, PSA 50.95, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)cc1NC(=O)c1ccc(Br)s1
InChIKey: UXYHJAVVDBPOAQ-BETUJISGSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.44, ALogP 4.63, HBA 8, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): CCCC(=O)NCCCc1ccc(OC)c(F)c1
InChIKey: ABTHKGRTNDIVCZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 253.32, ALogP 2.68, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: MQCOGAKVBTYOCW-LJULWTNISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1598.79
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)O)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: YDSJXJXAZUDFSQ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.09, ALogP 7.11, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=C(CCCCCCc1ccc(O)cc1)N1CCCC1
InChIKey: XNERAYMSFNWDDU-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 275.39, ALogP 3.51, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): N#Cc1ccccc1Nc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N
InChIKey: VHURFYAJIJCIIX-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.32, ALogP 4.87, HBA 7, HBD 2, PSA 102.7, QED 0.58
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccccc3)cnc2c1
InChIKey: WXELYZBXXZKPMD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CN1c2ccc(S(C)(=O)=O)cc2SC1NC(=O)CCCOC1CCCCC1
InChIKey: QGANDWZVMMCZJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.58, ALogP 3.16, HBA 6, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MSYPFFUZCWOTRZ-ZLSLFABNSA-N
Target: Programmed cell death protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15116
Assay: Binding affinity to human PD1 (34 to 150 residues) expressed in Escherichia coli BL21 (DE3) measured for 120 secs by SPR analysis
Measurement: Kd = 3130 nM (pChEMBL 5.5)
Descriptors: MW 2223.55
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIKey: ULRFMHHYFGDDDK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 3.29, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): CCNS(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: IJPJPHZALKUXSX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.51, ALogP 3.39, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: NXMKJFZABAEHHG-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 541.62, ALogP 3.59, HBA 11, HBD 5, PSA 183.87, QED 0.11
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3cccc(C(F)(F)F)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: BTFOBRODITXLMX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 496.41, ALogP 6.17, HBA 5, HBD 1, PSA 56.51, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: APTLQODAOVVBAK-XAYXJRQQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.44, ALogP 3.28, HBA 6, HBD 3, PSA 131.08, QED 0.27
Compound (SMILES): Cc1cccc(CNc2nc(NC(=O)c3ccccc3)nc3[nH]cnc23)c1
InChIKey: LDMQWVAFTXZBQV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Tyr705 residue in human MDA-MB-231 cells by sandwich-ELISA
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 358.41, ALogP 3.53, HBA 5, HBD 3, PSA 95.59, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccsc2)cc1
InChIKey: YXDWEGXEPUQADA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.35, ALogP 2.13, HBA 5, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): CN1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)C(=O)C1
InChIKey: MQNMVHSNAKKOOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.53, ALogP 2.68, HBA 8, HBD 0, PSA 79.1, QED 0.51
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: XFHLSVWHPWXTJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Nc1cc(=O)oc2ccccc12
InChIKey: QJPCBNBUJGJKKZ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.48, ALogP 3.63, HBA 6, HBD 1, PSA 78.68, QED 0.47
Compound (SMILES): C/C(=N\Nc1nnn[nH]1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: NEBCQNDTTPOEJQ-LFIBNONCSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human recombinant PCSK9 by backscatter interferometry
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.36, ALogP 1.39, HBA 6, HBD 2, PSA 99.16, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ULVQYPVBXBEBST-DHTURBTBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 1793.07
Compound (SMILES): O=S(=O)(CCC(F)(F)F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: WTVZXUBSOVXBSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 599.47, ALogP 5.63, HBA 7, HBD 1, PSA 93.01, QED 0.3
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)Nc3ccccc3Cc3nn[nH]n3)c2)c1
InChIKey: PKDKOSIWMOODMT-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 384.44, ALogP 3.17, HBA 5, HBD 3, PSA 109.58, QED 0.47
Compound (SMILES): COc1cc(OC(F)F)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
InChIKey: SYPVJYXMWHBVJC-AWEZNQCLSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 508.95, ALogP 5.37, HBA 7, HBD 1, PSA 77.33, QED 0.48
Compound (SMILES): Cc1cc(-c2cccc([N+](=O)[O-])c2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: WCTDAOLNKBDFPN-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 313.31, ALogP 3.38, HBA 5, HBD 1, PSA 89.67, QED 0.52
Compound (SMILES): NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: UBKSUPKIDNXMMC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 202.22, ALogP 0.55, HBA 4, HBD 2, PSA 86.93, QED 0.75
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIKey: PJANMOWVUZBDQF-DEOSSOPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor expressed in HEK293 cell membranes by GTPgamma(35)S binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: BMVQKFSALBOKAG-YYTVJKPMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 869.04, ALogP -2.93, HBA 12, HBD 13, PSA 357.76, QED 0.03
Compound (SMILES): Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1
InChIKey: MZVBLDCRQKXSHR-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human beta-N-acetylhexosaminidase using pNP-beta-GlcNAc as substrate by dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.49, ALogP 2.45, HBA 7, HBD 1, PSA 78.43, QED 0.51
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)N[C@@H](CO)c3ccccc3)c2)ncn1
InChIKey: WEOLWEUPVSKZBF-FYZYNONXSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.43, ALogP 1.98, HBA 6, HBD 3, PSA 110.36, QED 0.55
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCN[C@@H](C)C4)cc3F)sc2n1
InChIKey: QQCYLOPXFWAZTP-ZDUSSCGKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.54, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CCCC(C)(C)[C@@H]1CC2
InChIKey: CVZLIROZSHDPNO-LGNVEDGCSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 502.65, ALogP 4.79, HBA 6, HBD 4, PSA 124.96, QED 0.44
Compound (SMILES): CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: GVEYRZKCFLDNIU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.84, ALogP 3.53, HBA 5, HBD 2, PSA 93.79, QED 0.69
Compound (SMILES): COc1ccc(N(c2cccc3nc(Nc4c(C)cc(Cl)cc4OC)n(C)c23)C(C)C)cn1
InChIKey: KRMXBAQYUSWSEK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.99, ALogP 6.24, HBA 7, HBD 1, PSA 64.44, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: IABPCIVDACUYAY-AKCNWNIQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 881.29, ALogP 11.44, HBA 6, HBD 4, PSA 159.1, QED 0.05
Compound (SMILES): CCn1cc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)ccc1=O
InChIKey: IEJHRORZWJABFE-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.52, ALogP 5.57, HBA 7, HBD 2, PSA 95.06, QED 0.34
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Cl)s3)nn2)c1
InChIKey: ULWSPLJNOBISBK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in HEK cells by PDSP assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.98, ALogP 5.48, HBA 6, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): CN(C)c1ccccc1S(=O)(=O)[N-][N+](=O)[O-].[Ag+]
InChIKey: HWMZZXOOJXBQQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SDMFBTDIGSJXGD-ROUUACIJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 387.41, ALogP 3.66, HBA 3, HBD 2, PSA 64.92, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CC3(CCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FHHHFBKISBCFGC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.5, ALogP 1.74, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): CN1CCN(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: JGVZGPYSWWXYDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 357.48, ALogP 2.19, HBA 4, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4c(c3)OC(F)(F)O4)[nH]c2c1-c1ccccn1
InChIKey: KPVLSAUFOXMSBW-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 383.31, ALogP 2.66, HBA 7, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)cc2)cc1
InChIKey: HTLSTYSBLFSYCW-ZXPTYKNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 560.04, ALogP 5.3, HBA 5, HBD 3, PSA 133.96, QED 0.3
Compound (SMILES): O=C(Nc1cc2cnc(N3CCOCC3)nc2cc1N1CCCCC1)c1cnn2cccnc12
InChIKey: ASSXFIFEAODMQG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.53, ALogP 2.75, HBA 9, HBD 1, PSA 100.78, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1
InChIKey: QGNQAWYEZXHCTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12
InChIKey: OAWCHZSXBRYHKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of biotinylated-TAR-RNA binding to HIV1 His6-tagged integrase expressed in Escherichia coli BL21(DE3) preincubated for 2 hrs followed by RNA addition and measured after 2 hrs by Alpha screen assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.66, ALogP 7.08, HBA 6, HBD 1, PSA 86.47, QED 0.23
Compound (SMILES): COc1cccc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)c1
InChIKey: CPUIMYQVPXLIPH-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute for 5 mins by Ellman's method
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 320.43, ALogP 3.37, HBA 3, HBD 1, PSA 64.4, QED 0.26
Compound (SMILES): Oc1cccc(-c2cnc3cnc(-c4ccco4)cn23)c1
InChIKey: FKMXOOULQAFPMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6112 nM (pChEMBL 5.210000038146973)
Descriptors: MW 277.28, ALogP 3.36, HBA 5, HBD 1, PSA 63.56, QED 0.61
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C
InChIKey: TZTDCVKRTKKHKS-ZCBIBPQVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 791.91, ALogP -4.01, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc12
InChIKey: SJXBIRVGNOAQRT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF as substrate preincubated for 1 min followed by DHF addition and measured for 2 mins by spectrophotometric method
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 515.41, ALogP 6.12, HBA 6, HBD 0, PSA 61.94, QED 0.25
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(N(CCO)C2CCCCC2)n1
InChIKey: CCUBJOCYQZTYNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.62, ALogP 4.69, HBA 7, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): Nc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3
InChIKey: JSAZNWXBOHKCEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 424.53, ALogP 2.7, HBA 8, HBD 1, PSA 90.57, QED 0.61
Compound (SMILES): CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: QXUQZMDJJGCZDT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 397.46, ALogP 2.73, HBA 7, HBD 3, PSA 113.08, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: XJIUUBKKAHBCEA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.75, ALogP 4.61, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)C2CCCC2)CC3)cc1F
InChIKey: IUFOMSMXMQWNPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.6, ALogP 4.63, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): CO[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIKey: HFCBZJVALDTJOW-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells by IFN reporter gene assay
Measurement: EC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 688.44, ALogP -1.69, HBA 20, HBD 6, PSA 318.65, QED 0.13
Compound (SMILES): NC(=S)c1cccc(-c2ccccn2)c1
InChIKey: LMJBSZFRNHNUSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.29, ALogP 2.38, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Nc1cc(OCc2cccc(-c3ccccc3F)c2)c2nn[nH]c2n1
InChIKey: AZTLHEOQIVGPDF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.34, ALogP 3.32, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NC)cc21
InChIKey: IFDXTIYPAGOIJX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.45, ALogP 3.98, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CC1OC2(CCN(CCc3ccc(F)cc3)CC2)CN(c2ccccc2)C1=O
InChIKey: APZHXGIRWMPKDR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(N)=O)C(C)C
InChIKey: YJISVRSANGRAHX-ZAMIGFLKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1892.03