lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(O)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Cl
InChIKey: GNSQBJKTMUPGEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 312.8, ALogP 4.07, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): C[C@H](NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccncc1
InChIKey: FFVXISWLYSJERX-INIZCTEOSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 residues) expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.5, ALogP 3.1, HBA 8, HBD 2, PSA 102.67, QED 0.5
Compound (SMILES): COc1c(C(=O)C(C)C)c2c(c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: WNADCLXGDKXCND-WOJBJXKFSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 646.82, ALogP 7.71, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CC(=O)N(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)CC2=O)cc1
InChIKey: UJYIJTTUEFWIID-ZPGRZCPFSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 capsid protein monomer assessed as dissociation constant by SPR analysis
Measurement: Kd = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 834.82, ALogP 3.01, HBA 8, HBD 2, PSA 157.9, QED 0.16
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC#N)C1
InChIKey: ZSDNEXABROUHAK-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 313.36, ALogP 0.66, HBA 6, HBD 2, PSA 100.94, QED 0.8
Compound (SMILES): C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C(Cl)(Cl)C[C@]2(C)[C@@H]1C3
InChIKey: HIERVQFIXYRVKY-YMQFFYSRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate by spectrophotometer analysis
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 531.86, ALogP 5.02, HBA 6, HBD 2, PSA 93.06, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(COc2cccc(Cl)c2)o1
InChIKey: MUIZPZRGJFFIQB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 480.95, ALogP 4.45, HBA 7, HBD 1, PSA 81.76, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(N)c1nc(CC3CC3)n(Cc3ccc(CN)cc3)c12
InChIKey: HVMCCECEBUFEKI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human HEK-SEAP reporter cell assessed as inhibition of methyl 4-amino-1-(4-(aminomethyl)benzyl)-2-butyl-1H-imidazo[4,5-c]quinoline-7-carboxylate-induced NF-kappaB activation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.5, ALogP 3.41, HBA 7, HBD 2, PSA 109.05, QED 0.47
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@]4(F)CCCNC4)cc3)nc12
InChIKey: WKTMMORAVFTJMW-LJQANCHMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged recombinant human PARP1 (2 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by colorimetric assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 338.39, ALogP 2.67, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): COCCOc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: VWBYSNXYCNCTJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.5, ALogP 2.94, HBA 8, HBD 1, PSA 77.91, QED 0.64
Compound (SMILES): CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)C(C)c1ccnc(-c2cn3ccnc3c(OC)n2)n1
InChIKey: SAPWMOBTPHCLBU-CVRLYYSRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 519.45, ALogP 4.56, HBA 7, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(OC(F)F)nc4)CC3)cc2[nH]c1=O
InChIKey: QAYXPOVVNWSHEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.44, ALogP 2.8, HBA 6, HBD 1, PSA 74.35, QED 0.67
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N(C)CCN(C)C)cc4)cc3c21
InChIKey: MUJKEIRJDYAFJJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 476.58, ALogP 3.23, HBA 7, HBD 1, PSA 84.63, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCCCCCC(=O)NO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SKDUGVKWEQCWQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 504.59, ALogP 4.64, HBA 9, HBD 2, PSA 114.63, QED 0.16
Compound (SMILES): Nc1nc(Nc2ccc(CNC(=O)CCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: OXOOPNYJFVRNCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 713.8, ALogP 4.1, HBA 12, HBD 5, PSA 202.15, QED 0.08
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3c2ccn3C)CC1
InChIKey: CYNRVUUNFXQFNV-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 413.54, ALogP 4.01, HBA 6, HBD 1, PSA 65.38, QED 0.59
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)C5)cc4)cc3c21
InChIKey: NHAYGJSVNRVADE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 492.56, ALogP 2.98, HBA 7, HBD 2, PSA 93.42, QED 0.39
Compound (SMILES): CC(C)(CO)NCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1cncc(C#N)c1
InChIKey: UTMOPSMJRLVHNA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.64, ALogP 5.26, HBA 6, HBD 2, PSA 98.48, QED 0.31
Compound (SMILES): CC(=O)Oc1ccc(CN2CCN(C(=O)c3ccc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)nc3)CC2)cc1
InChIKey: KOYYFYFMYOLBDG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 305.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 551.53, ALogP 4.7, HBA 8, HBD 0, PSA 101.66, QED 0.25
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(S(N)(=O)=O)c(C)c3C)cc2)cc(C)n1
InChIKey: HAXJROUNDJLRHV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 446.58, ALogP 5, HBA 4, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1ccncc1)C2
InChIKey: NKJZSCXTPVDYEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.49, ALogP 3.55, HBA 5, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCNCCC(=O)O
InChIKey: MKKYXMZTDFKYBR-ANZJIFDASA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.63, ALogP 0.04, HBA 8, HBD 7, PSA 195.87, QED 0.12
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: HCYVFIZSHJPMGM-CFCRNHAGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1050.17
Compound (SMILES): N#Cc1ccc(/C=C/CN(CCCN)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: SONZNMGPYDMERS-ACOLSOJQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.53, ALogP 0.26, HBA 11, HBD 4, PSA 172.36, QED 0.34
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc(O)c(O)c1
InChIKey: GXOIDNQUVCIRHX-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.3, ALogP 2.04, HBA 5, HBD 4, PSA 93.95, QED 0.5
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3cccnc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: GCTCPNHMOPKFIC-NBUBIBOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: NUQRJTJKYIGWPW-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 574.62, ALogP 8.46, HBA 7, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): CS(=O)(=O)n1cc(CCCC(=O)NCCCn2ccnc2)c2ccccc21
InChIKey: IKIPASJKWCVTFK-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.49, ALogP 2.17, HBA 6, HBD 1, PSA 85.99, QED 0.57
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1nccs1
InChIKey: IVXAAVYCOSHGOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.34, ALogP 3, HBA 3, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): N#Cc1cc(F)ccc1Oc1ncnc2c1CCN(C1=C(Cl)C(=O)NC1=O)C2
InChIKey: VUZVRYQHEQHYFA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 399.77, ALogP 1.74, HBA 7, HBD 1, PSA 108.21, QED 0.78
Compound (SMILES): COc1cc(NC(=O)CCCCCCC(=O)NO)ccc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: WUPDRBBYEINKAK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Bos-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 516.6, ALogP 5.17, HBA 8, HBD 4, PSA 130.4, QED 0.12
Compound (SMILES): C[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: OALDQYAEGKTKSL-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 282.41, ALogP 3.94, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COCCN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: HUKCKPJZSKUEPW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.38, ALogP 2.2, HBA 5, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIKey: JIJIIPYEAFOKPQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.44, ALogP 3.23, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(Br)cc1
InChIKey: WUDJUDQJWBSPFV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.37, ALogP 3.58, HBA 5, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: ZFICOVJVZBOYSM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) by Kinomescan method
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.41, ALogP 6.52, HBA 5, HBD 2, PSA 80.32, QED 0.28
Compound (SMILES): CC(Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
InChIKey: VLMCQFYFLOLDQX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.49, ALogP 5.14, HBA 4, HBD 2, PSA 62.83, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](c2cc(C)no2)C(C)C)c2ccc(-c3scnc3C)cc2)CC1
InChIKey: VDUPETHSNLCFNB-XVLQSPLHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system assessed as immobilized ligand binding by competitive binding assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1151.85
Compound (SMILES): [N-]=[N+]=NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
InChIKey: PDRSXISLBNGOBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8705 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.42, ALogP 2.62, HBA 6, HBD 1, PSA 136.61, QED 0.44
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1c[nH]c2ccc(Cl)cc12
InChIKey: MRJYYAMFLNFHJV-GSDHBNRESA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Binding affinity to beta-catenin (142 to 686 residues) (unknown origin)/C-terminal fluorescein-labeled human Tcf4 (7 to 51 residues) assessed as inhibition constant by fluorescence polarization competitive assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 651.07, ALogP 2.8, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): COc1c2c(cc3oc(CO)cc(=O)c13)OC(C)(C)C=C2
InChIKey: PRGXSNKRPDTQDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 288.3, ALogP 2.48, HBA 5, HBD 1, PSA 68.9, QED 0.92
Compound (SMILES): c1ccc(C(OC2CCN(CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1
InChIKey: VPJWDMCKSJWQSU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.59, ALogP 4.59, HBA 7, HBD 1, PSA 67.58, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: MBJNOZVIDSTPHW-BSOCMFCZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.38, ALogP 3.42, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc(CC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIKey: HCLLHENMFADLOB-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 342.4, ALogP 4.98, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1CCc2c(ccc3c2C(=O)C(=O)c2c(CO)coc2-3)C1(C)C
InChIKey: IIKBEPVPOUPRPM-HNNXBMFYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.39, ALogP 2.97, HBA 6, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHCCYMQVQIXGMM-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4cn[nH]c4c3)c2c1
InChIKey: SGXYDONPHHBYGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.3, ALogP 2.83, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CCC)CC1
InChIKey: WRCIOGRWZYVGLJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.48, ALogP 4.09, HBA 4, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@H](COC(=O)C(C)(C)C)Cc3ccccc3)n2)cc1
InChIKey: DUAPQEZWLDSGBR-NRFANRHFSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 462.55, ALogP 4.19, HBA 8, HBD 3, PSA 118.13, QED 0.41
Compound (SMILES): Cc1cccc2cc(CNCC3(N4CCCC4)COC3)cnc12
InChIKey: MBJMKYOQELUEKZ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 311.43, ALogP 2.5, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Nc1nc(C(=O)Nc2ccccc2)cn2c1nc1ccccc12
InChIKey: ONNOHMCPIYQQNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 14.64 nM (pChEMBL 7.829999923706055)
Descriptors: MW 303.33, ALogP 2.72, HBA 5, HBD 2, PSA 85.31, QED 0.6
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc(F)c(F)c(F)c1
InChIKey: MLMITPOQSHPPMM-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.31, ALogP 4.48, HBA 3, HBD 1, PSA 59.04, QED 0.66
Compound (SMILES): CCC(C)Oc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: QKGUZTWXBHOBQK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity against human CysLT1 expressed in CHO cells assessed as inhibition of LTD4 induced cytosolic Calcium ion mobilization measured after 75 mins by Fluo4 dye based fluorimetric microplate reader assay relative to control
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 307.39, ALogP 4.99, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): CSc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JUBMILSSQMNPKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 336.48, ALogP 2.39, HBA 4, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CCOc1c(I)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: HPODNVFUMKOJKU-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.32, ALogP 5.07, HBA 5, HBD 1, PSA 77.5, QED 0.51
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2ccc([N+](=O)[O-])cc2)CCCC1C(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QEXWCQRXNSLHPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 550.62, ALogP 7.5, HBA 7, HBD 2, PSA 127.41, QED 0.15
Compound (SMILES): NC1=NC(=O)/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)S1
InChIKey: LOJWLOJPFCINOY-DHDCSXOGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.38, ALogP 3.1, HBA 6, HBD 1, PSA 107.82, QED 0.5
Compound (SMILES): COCCNC(=O)[C@@H]1CC[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: QPXXRLGYRSUOAR-CVEARBPZSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 510.4, ALogP 3.47, HBA 8, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1cccc(-c2ccccc2)c1
InChIKey: BUFNKQITDPHWKS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 445.52, ALogP 5.93, HBA 3, HBD 1, PSA 58.22, QED 0.37
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2cccnc2)C1
InChIKey: UQGJJIKMKDBURV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 387.49, ALogP 2.53, HBA 6, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Cc1cc(N)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: GDUWTNSBKPOWRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 352.44, ALogP 4.98, HBA 4, HBD 1, PSA 67.63, QED 0.52
Compound (SMILES): CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1cnn2C
InChIKey: KYDXPAUYMQCRDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.27, ALogP 3.94, HBA 6, HBD 3, PSA 96.76, QED 0.46
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(Cc5cccs5)CC4)cc23)ccc1=O
InChIKey: BDJMWQPLSCHDKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.59, ALogP 5.41, HBA 5, HBD 1, PSA 53.92, QED 0.46
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cn1
InChIKey: OQMKCTWXRSKXFX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 497.64, ALogP 3.43, HBA 5, HBD 1, PSA 68.78, QED 0.54
Compound (SMILES): Cc1nnc(SC(=O)c2ccc(-c3ccccc3)[nH]2)s1
InChIKey: NZEPNXZTEBTIET-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 301.4, ALogP 3.77, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)c1ccccc1)CCC2
InChIKey: LXWBRGZMMQAYIG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.74, ALogP 6.01, HBA 5, HBD 1, PSA 96.02, QED 0.27
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(-c4ccccc4)[nH]n3)c3cnn(C4CCOCC4)c3n2)c(F)c1
InChIKey: FYCSUKMCVLPVBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 968.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 502.53, ALogP 5.2, HBA 8, HBD 3, PSA 105.57, QED 0.28
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCCCCC(=O)NO)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: VBIGYCDMFMLUEK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 586.69, ALogP 4.91, HBA 7, HBD 5, PSA 158.21, QED 0.09
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(OC4CCN(C)CC4)cc3)ncc2Cl)nn1C
InChIKey: XDMLMBQXLNEPAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.03, ALogP 5.19, HBA 9, HBD 2, PSA 93.02, QED 0.35
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1c(Cl)cccc1N3
InChIKey: YTWXNJUDCABXGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): O=c1cc(CC2CNCCO2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: NSJAAIDBQRPZFS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.49, ALogP 1.67, HBA 7, HBD 3, PSA 96.34, QED 0.61
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)c(=O)n(Cc3ccc(C(=O)NO)cc3)n2)cn1
InChIKey: UANLCARJKRRJAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.43, ALogP 0.29, HBA 10, HBD 3, PSA 148.49, QED 0.39
Compound (SMILES): CC1c2[nH]c(NC(=O)c3ccccc3)nc2CCc2nc(NC(=O)c3ccccc3)[nH]c21
InChIKey: BNMOCBABWMASOO-UHFFFAOYSA-N
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 driven transcriptional activity in human Rh4 cells transfected with ALK-Luc construct incubated for 24 hrs by luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.48, ALogP 3.89, HBA 4, HBD 4, PSA 115.56, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1
InChIKey: STJUOXLNLDTWBR-OEAKJJBVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.48, ALogP 2.66, HBA 5, HBD 2, PSA 74.16, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccnc(NC(=O)C3CCOC3)c2)c1
InChIKey: BAQUPCVRAPXQKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 361.42, ALogP 1.63, HBA 5, HBD 2, PSA 97.39, QED 0.84
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)c(OC)c2)CC1
InChIKey: VKTZTNPHNQXFTQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.57, ALogP 4.3, HBA 8, HBD 3, PSA 94.23, QED 0.38
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N2)n1
InChIKey: JAVXNEFHLKIHME-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.48, ALogP 1.99, HBA 7, HBD 3, PSA 148.69, QED 0.63
Compound (SMILES): COc1ccccc1NCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: CSDBSZTUUSMSCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 14390 nM (pChEMBL 4.840000152587891)
Descriptors: MW 418.51, ALogP 3.12, HBA 8, HBD 5, PSA 125.8, QED 0.25
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
InChIKey: ASGMFNBUXDJWJJ-JLCFBVMHSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 527.45, ALogP 4.12, HBA 9, HBD 2, PSA 110.51, QED 0.4
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccncc2)nn1
InChIKey: BGLPPRDDOZREKL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 538.63, ALogP 4.36, HBA 7, HBD 1, PSA 110.08, QED 0.28
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(c2cnccn2)CC1
InChIKey: BNGHGURIVRPDJB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal 6His-tagged recombinant PKM2 (unknown origin) extracted from Escherichia coli BL21 incubated for 30 mins by by pyruvate kinase assay
Measurement: AC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.55, ALogP 2.79, HBA 7, HBD 1, PSA 108.39, QED 0.47
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HICQRDPLMADMBD-RJVDFBNNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 2111.46
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@]2(C)O)C(=O)C32CC2)cc1
InChIKey: XJYUSNWXKXUGGH-OXQOHEQNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of human whole blood by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.53, ALogP 1.81, HBA 7, HBD 3, PSA 124.52, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: LQKQDYIGEWTUDG-WVSUBDOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 456.48, ALogP 0.16, HBA 10, HBD 4, PSA 165.48, QED 0.33
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1
InChIKey: KLNQHOMCWQMHMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.03, ALogP 4.36, HBA 6, HBD 2, PSA 77.57, QED 0.54
Compound (SMILES): COc1ccc(CCNC2=NS(=O)(=O)c3cc(F)ccc3N2)cc1
InChIKey: YFXKVCZCGGAZSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 2.14, HBA 5, HBD 2, PSA 79.79, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: LRCHHOBUKCWDEV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.39, ALogP 5.6, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(C)(O)CC2)C3=O)cc1
InChIKey: JUACWTBEXKUOOV-FGEFDJCDSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 448.61, ALogP 4.01, HBA 5, HBD 2, PSA 82.69, QED 0.74
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cn2cc(nn2)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: YFFQZAPVHTZJMA-SKPPGDDKSA-N
Target: Ribosomal RNA small subunit methyltransferase A (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9I5U5
Assay: Binding affinity towards Pseudomonas aeruginosa RsmA measured by fluorescence polarization assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 880.96, ALogP -2.98, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): O=C(CNC1CC1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC(N2CC3CCC(C2)O3)CC1
InChIKey: LXXXPWFEBKLPLI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 530.59, ALogP 3.38, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccc3cn[nH]c3c2)n1
InChIKey: JOCJOJHKDUXVEF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 527.68, ALogP 4.37, HBA 9, HBD 3, PSA 97.47, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NC(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: CHWOBJLYGHLCFO-WVRTZRCQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 58980 nM (pChEMBL 4.230000019073486)
Descriptors: MW 541.82, ALogP 8.23, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): O=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: CVSVLKJLLAPSRC-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.13
Compound (SMILES): CCC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: RLHKXPHHNVAQOP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 588.61, ALogP 6.87, HBA 7, HBD 2, PSA 102.93, QED 0.19
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccn2)cn1
InChIKey: XOCLVVBZUKTGHF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 463.44, ALogP 4.44, HBA 6, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCOc3ccc(C(=O)NO)cc3)c2n1
InChIKey: DYWCVSFKVGGQAG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.36, ALogP 1.87, HBA 9, HBD 3, PSA 141.32, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@H](c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C)C(C)C
InChIKey: QHDASYFQKOJCMT-BGBFCPIGSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 842.1, ALogP 4.23, HBA 8, HBD 7, PSA 220.51, QED 0.09
Compound (SMILES): Cc1cc(OC(=O)c2ccc(NC(=N)N)cc2)no1.Cl
InChIKey: LMVIONPUKHVJBQ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 260.25, ALogP 1.51, HBA 5, HBD 3, PSA 114.23, QED 0.44
Compound (SMILES): COc1cc2cc(C(=O)NCCC(=O)O)sc2cc1OC
InChIKey: KAORCGLMULRBHG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.34, ALogP 2.12, HBA 5, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1ccc(OC(=O)N(C)C)c2ccccc12
InChIKey: ZPQCQCBRYIFSRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 101.2 nM (pChEMBL 7)
Descriptors: MW 424.63, ALogP 6.86, HBA 3, HBD 0, PSA 32.78, QED 0.41