lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCN1CCC(NCc2cccc(Cl)c2)CC1
InChIKey: YIUMMBZHUSYONF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 281.83, ALogP 2.11, HBA 3, HBD 2, PSA 27.3, QED 0.84
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-c1coc(-c2ccccc2)n1
InChIKey: KVZXGPSAXRYQRQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 440.46, ALogP 2.8, HBA 6, HBD 2, PSA 128.18, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)c(-c2nc3ccnc(Nc4cc(N)ncn4)c3[nH]2)c(Cl)c1
InChIKey: SMHNRWYUXYBKCG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 397.23, ALogP 3.92, HBA 7, HBD 3, PSA 129.19, QED 0.48
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)n2n1
InChIKey: WCXPUTJZKXHALD-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 2.28, HBA 6, HBD 3, PSA 99.75, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(I)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JJAWOYXUCMECPB-PMDSDZCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.41, ALogP 3.82, HBA 5, HBD 2, PSA 70, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@@H](C(=O)O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: XIKFXEUSDBQREV-PGVSUWNVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 588.51, ALogP 5.54, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): NC(=O)c1ccc2c(c1)c1ccccc1c(=O)n2CC1CCCCC1
InChIKey: CPOJHBDZGYOWNY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.42, ALogP 3.83, HBA 3, HBD 1, PSA 65.09, QED 0.74
Compound (SMILES): Cc1c(CO)cccc1-c1ccccc1
InChIKey: BGTLHJPGBIVQLJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 198.26, ALogP 3.15, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CNC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(OC)c(OC)cc2C1=O.[Br-]
InChIKey: GRJUIWNVPSVOMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.54, ALogP 3.31, HBA 4, HBD 1, PSA 68.51, QED 0.57
Compound (SMILES): CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LIYLICKKTYEDQP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.26, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cc(N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)ccn1
InChIKey: UVWNHFOPMTVKHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 384.47, ALogP 1.91, HBA 8, HBD 2, PSA 106.26, QED 0.71
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCCCC1
InChIKey: SWPGMAMLXBDJQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.26, ALogP 4.74, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CCCCC(=O)OCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JMDDPPFHZMIMII-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 400.56, ALogP 6.01, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(Cc2ccccc2)CC1
InChIKey: NGNHIFNAYXAKDP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.48, ALogP 2.86, HBA 9, HBD 1, PSA 113.22, QED 0.46
Compound (SMILES): C=CCc1cc(OC)c(O[C@H](C)[C@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: CKFHKAAQJAGUBZ-QRQCRPRQSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 402.49, ALogP 4.69, HBA 6, HBD 1, PSA 66.38, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PQCXEFURFXSKIG-UTLBBGHISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1743.06
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(Cl)cc3)nn1)CC2
InChIKey: QBDZENAQSFTMMG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.04, ALogP 4.84, HBA 8, HBD 1, PSA 90.74, QED 0.3
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCN(C3CCC3)CC2)c1O
InChIKey: TZMOKLVFRUTZTK-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.05, ALogP 4.46, HBA 5, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c(O)c1
InChIKey: FVHDOCPXBGEYRE-XVNBXDOJSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 302000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@@H]3CN([C@H]4CCc5cccc(F)c54)C[C@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-AYRHNUGRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): Cc1cccc(C)c1COc1ccccc1-c1nc2cccnc2o1
InChIKey: KBDRPAPKKQQNTF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 330.39, ALogP 5.09, HBA 4, HBD 0, PSA 48.15, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCCO5)oc3=S)CC2)cc1
InChIKey: BXGHNXVPRWMOKM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 440.53, ALogP 3.43, HBA 9, HBD 0, PSA 65.13, QED 0.56
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)nc3c2C(=O)NCC3)c1
InChIKey: CCHBMYVOWFLKLD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 465.51, ALogP 5.15, HBA 5, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)C2CCCCC2)CC1
InChIKey: IEHKFZCVDKDGPS-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 548.71, ALogP 2.56, HBA 6, HBD 2, PSA 125.12, QED 0.31
Compound (SMILES): CCCCCCCCN1CCC2(CC1)O[C@@H](CCO)Cc1ccccc12
InChIKey: BWSASKZXNWFVEF-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 359.55, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): COC(=O)CCCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: FHRLNGJBSDCRFI-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 548.69, ALogP 5.83, HBA 8, HBD 2, PSA 118.45, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: PYJXWJYQZLRARL-SJSJJFNBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 574, ALogP 4.04, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WDFOQWYGTLNGLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 358.41, ALogP -0.11, HBA 10, HBD 1, PSA 115.41, QED 0.8
Compound (SMILES): COc1cccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)c1
InChIKey: YTELBMUUMCZECB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 497.01, ALogP 7.57, HBA 4, HBD 0, PSA 27.05, QED 0.26
Compound (SMILES): Cc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1.Cl
InChIKey: BTKODDKYKZAUKQ-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 360.8, ALogP 4.34, HBA 5, HBD 1, PSA 85.45, QED 0.7
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1CCNCC21
InChIKey: BSZHBKNJHFKROD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 543.09, ALogP 4.31, HBA 9, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(C(=O)NCc3cnn(C)c3)C2)[nH]n1
InChIKey: CQMZJIILHVIKFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 344.42, ALogP 1.05, HBA 5, HBD 2, PSA 95.91, QED 0.85
Compound (SMILES): COc1ccc(CNC2CCc3c(sc4ncn(Cc5ccc6ccccc6c5)c(=O)c34)C2)cn1
InChIKey: GRKKFXRREJUGMR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cccnc1)n2CCN1CCOCC1
InChIKey: IDTNUMFNBPLSLU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 431.54, ALogP 3.82, HBA 7, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): COc1ccc(NC(=S)NCCN2CCOCC2)cc1Cl
InChIKey: GIWMAITYUJGWGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 329.85, ALogP 1.97, HBA 4, HBD 2, PSA 45.76, QED 0.81
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3cocn3)nc(-c3ccccc3)c2c1N
InChIKey: JQMZECXSYGHSBI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 398.51, ALogP 4.5, HBA 7, HBD 1, PSA 100.89, QED 0.48
Compound (SMILES): Cc1cc(Oc2ccccc2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: DUSIGXGNDHTSFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.49, ALogP 4.66, HBA 4, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): N#Cc1ccnc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)c1
InChIKey: MWEQLWHNRFPCEW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 381.23, ALogP 4.94, HBA 5, HBD 2, PSA 90.28, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ZTATWAZNWYWBQD-DQLPHRTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1437.78
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCC(NC1CCC(C)C1)C3
InChIKey: CIIXPQMLJXFNRU-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.43, ALogP 4.11, HBA 1, HBD 2, PSA 27.82, QED 0.85
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1F
InChIKey: KUGSXHAANZNCME-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.42, ALogP 3.88, HBA 2, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: QYEDPNIKFDMQHZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.34, ALogP 4.03, HBA 7, HBD 2, PSA 100.47, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIKey: KJLJKTJEMGFXNY-IWIPYMOSSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 496.55, ALogP 5.99, HBA 7, HBD 0, PSA 98.34, QED 0.18
Compound (SMILES): CCCn1c(Oc2ccc(C)nc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: OHTCVHZAHHDFRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.43, ALogP 3.68, HBA 6, HBD 1, PSA 85.69, QED 0.76
Compound (SMILES): O=C(O)CCn1c(=O)oc2cc(Cl)c(Cl)cc21
InChIKey: MIGAKMWKMLYGJX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.07, ALogP 2.38, HBA 4, HBD 1, PSA 72.44, QED 0.93
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1cc2ccccc2oc1=O
InChIKey: YSSVZZNDRWDQQF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.35, ALogP 2.86, HBA 4, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: FXDNMIHYFCBOCB-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in tamoxifen-sensitive human MCF7:WS8 cells after 24 hrs by CellTag 700 staining based In-cell western assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.48, ALogP 6.04, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): FC(F)(F)Oc1ccc(-c2c[nH]c(C3CCCNC3)n2)cc1
InChIKey: UNQXMEPIBOZXQE-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.31, ALogP 3.44, HBA 3, HBD 2, PSA 49.94, QED 0.91
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: BGMKYXXBLIPWNR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 403.48, ALogP 5.54, HBA 3, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCCCC3)n2)c1C
InChIKey: IQTAGCYFOGDSOY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.68, ALogP 5.62, HBA 8, HBD 3, PSA 111.72, QED 0.38
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCCSc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: WPZMNBVWWODJJH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.55, ALogP 2.9, HBA 8, HBD 3, PSA 125.65, QED 0.26
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCC2=O)CN1
InChIKey: PLUURWYWSCCXKK-AUSIDOKSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 493.63, ALogP 2.72, HBA 5, HBD 1, PSA 68.78, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1.Cl
InChIKey: DECYCDLYCTUGKI-QTCZRQAZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 504.63, ALogP 6.45, HBA 4, HBD 1, PSA 71.16, QED 0.27
Compound (SMILES): Cl.NCC1OB(O)c2cc(OCCCO)cc(Cl)c21
InChIKey: AEGVFLSAQCHCNY-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 271.51
Compound (SMILES): CSc1ccccc1C1CCCN1C(=O)C(NC(=O)NCc1ccc(N)cc1)c1ccccc1
InChIKey: VTRDNEOWTJUMQS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of C-terminal His6-tagged CypA (unknown origin) expressed in Escherichia coli C41(DE3) using Suc-Ala-Ala-Cis-Pro-Phe-pNA as substrate by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.63, ALogP 4.89, HBA 4, HBD 3, PSA 87.46, QED 0.34
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNCC(C)(C)C)c2cn1
InChIKey: SUUQDWDDUCAXHF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.6, ALogP 4.3, HBA 6, HBD 4, PSA 117.27, QED 0.34
Compound (SMILES): O=Cc1ccc(F)cc1F
InChIKey: WCGPCBACLBHDCI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 142.1, ALogP 1.78, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1cccc(NC(=N)N)c1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PAZIDKQLNAGNBP-HUZZHFCNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 905.08, ALogP -0.24, HBA 11, HBD 13, PSA 335.7, QED 0.04
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(C#N)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: MDKVYZZHQMKYIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.45, ALogP 1.82, HBA 7, HBD 1, PSA 120.62, QED 0.7
Compound (SMILES): C1=C2CN3CCCC/C=C\CC[C@@H]4CN(CCCC/C=C\CC[C@H]1C3)CC[C@@H]24
InChIKey: UOAQLFVPXKOHCQ-ZUCXHZAFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20s constitutive proteasome beta1 caspase-like activity in human erythrocytes using Boc-Leu-Arg-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.64, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VFYKXEFKIXTSJK-KOQOBOHUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1024.19
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: IVUIBIRRERFFHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 2, PSA 65.2, QED 0.38
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)N=C(c2ccccc2)c2ccccc21
InChIKey: DEAWOLVGKIRLSP-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 701.89, ALogP 5.5, HBA 8, HBD 3, PSA 150.25, QED 0.1
Compound (SMILES): COc1cc2nc(N(C)c3ccccc3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: LSNVRHZIUYXNRN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.52, ALogP 3.92, HBA 7, HBD 1, PSA 62.75, QED 0.66
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2C(=O)Nc2ccc(OC3CCNCC3)cc2)cc2sccc21
InChIKey: ZWCRPPHJHFWCJN-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.59, ALogP 4.88, HBA 6, HBD 3, PSA 84.39, QED 0.37
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H](C(=O)N[C@@H](CC4CC4)C(=O)C(=O)NC4CC4)N(C[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3)nccc2c1
InChIKey: RFGRZTIPIOMOOD-KKAKYAENSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Boc-Leu-Arg-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 664.85, ALogP 3.71, HBA 8, HBD 4, PSA 150.99, QED 0.24
Compound (SMILES): O=C1C(O)=C(C(c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
InChIKey: QPLNBFKLMLCLQL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha expressed in baculovirus infected insect cells assessed as reduction in enzyme-meditaed supercoiled pRYG DNA substrate relaxation in presence of buffer containing DTT after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.4, ALogP 4.66, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: DNTVVJQBGDJUBK-AOMKIAJQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 595.66, ALogP 4.69, HBA 10, HBD 1, PSA 100.88, QED 0.32
Compound (SMILES): O=C(C1=NNc2nnnn2C1(O)C(F)(F)F)c1ccccc1
InChIKey: UISCBLVXESQFLQ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 312.21, ALogP 0.54, HBA 8, HBD 2, PSA 105.29, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: SDPOWUXBUPSFJD-ZFTOESBASA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1871.3
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccncc2)C3=O)ccc2c1COC2=O
InChIKey: RSXZHMMKTWSARQ-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.5, ALogP 2.61, HBA 6, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(S(=O)(=O)C(C)C)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: XKXMRRYYHPXESS-VPUSJEBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 590.72, ALogP 2.72, HBA 8, HBD 3, PSA 155, QED 0.25
Compound (SMILES): O=C(NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1nc(-c2ccc(CP(=O)(O)O)cc2)cs1
InChIKey: DVAROPJRQRCCPY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 584.42, ALogP 5.33, HBA 6, HBD 3, PSA 129.06, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2ccccc2[nH]1
InChIKey: XINBFVWEHZUCKZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.3, ALogP 2.44, HBA 6, HBD 1, PSA 103.05, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC1=CC(=O)c2ccccc2C1=O)B(O)O
InChIKey: AXAKUCZKPFGMTQ-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: IC50 = 23.17 nM (pChEMBL 7.630000114440918)
Descriptors: MW 344.18
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc([C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: CJUBOHROPFVSBN-LJJQTLJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 933.25, ALogP 5.06, HBA 8, HBD 7, PSA 189.87, QED 0.1
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCN(c2ccccc2)CC1
InChIKey: FMBMOSNZZYHHJM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.56, ALogP 3.33, HBA 6, HBD 2, PSA 70.31, QED 0.65
Compound (SMILES): Clc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1NC1CCOCC1
InChIKey: PMHIYAASFGVALV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 417.34, ALogP 5.25, HBA 5, HBD 1, PSA 51.45, QED 0.62
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XAQPCKKFCKSQOW-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.73, ALogP 6.84, HBA 4, HBD 1, PSA 48.47, QED 0.28
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3C(F)(F)F)cc12
InChIKey: QNRBMZWXRVJBNI-SANMLTNESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.51, ALogP 6.76, HBA 4, HBD 3, PSA 73.83, QED 0.25
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(C(O)c3cc(Cl)c(Cl)cc3Cl)c2)cc1
InChIKey: KTDPTFVUKGPLGJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 493.66, ALogP 6.62, HBA 2, HBD 3, PSA 77.76, QED 0.28
Compound (SMILES): COc1ccc2nc(SSc3nc4ccc(OC)cc4s3)sc2c1
InChIKey: QERWHLCKGQAKFU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.55, ALogP 5.72, HBA 8, HBD 0, PSA 44.24, QED 0.4
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: HGDUOYYDKBPRCV-TUIFFPIZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO cells measured by calcium based FLIPR assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 559.49, ALogP 3.64, HBA 6, HBD 1, PSA 105.15, QED 0.46
Compound (SMILES): c1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: NUVPSTSECVHVAE-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii sPLA2 pre-incubated for 5 mins before DMPC substrate addition and measured after 45 mins
Measurement: IC50 = 12014 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.4, ALogP 5.64, HBA 3, HBD 0, PSA 25.5, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCCc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: GJIYLOISFIKHHJ-LUZZZUINSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 591.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1203.43
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC#Cc4ccc(F)cc4)no3)nc2n(CCC)c1=O
InChIKey: GQECPZSOCZLCSL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.46, ALogP 2.93, HBA 8, HBD 1, PSA 107.94, QED 0.43
Compound (SMILES): Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(N)=O
InChIKey: FMLVUFPKCOWTII-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of full length recombinant human N-terminal His6-tagged PKM2 expressed in Escherichia coli BL21(DE3) using PEP as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins in presence of ADP by Kinase-Glo luminescence assay
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.14, ALogP 2.66, HBA 3, HBD 1, PSA 65.09, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3nnn(C(C)c4cc5cc(-c6cnn(C)c6)cnc5cc4F)c3n2)cc1F
InChIKey: YCMWHXSTZMJZRR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.52, ALogP 4.08, HBA 9, HBD 1, PSA 116.3, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccnc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: JQVFHZOWADJXDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 529.57, ALogP 5.05, HBA 5, HBD 1, PSA 61.36, QED 0.38
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4cccc(C#N)c4)ccc3c(N)c2c1
InChIKey: JTCGJWQNYZMRSF-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.42, ALogP 4.49, HBA 5, HBD 2, PSA 101.03, QED 0.51
Compound (SMILES): Cl.Oc1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
InChIKey: GICLKKSOUGGIQU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.38, ALogP 5.91, HBA 2, HBD 1, PSA 33.12, QED 0.39
Compound (SMILES): O=C1COC(c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)=NN1
InChIKey: QIJFKHPPPCKEPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 2891 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.76, ALogP 2.79, HBA 4, HBD 3, PSA 91.82, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cn(CCOCCOCCOCCOCCOCCn3cc(COC(=O)C4=C(C)NC(C)=C(C(=O)OCC)C4c4c(-c5cccc(Br)c5)noc4C)nn3)nn2)C1c1c(-c2cccc(Br)c2)noc1C
InChIKey: RARBNPQTVOKALU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1331.08
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(C)C1
InChIKey: XZWGYKLDGLRDDW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 218.3, ALogP 1.43, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@@H](Cc3ccccc3)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: HVKNWLMBWSOMCP-ABZOQRJVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 711.89, ALogP 3.32, HBA 7, HBD 4, PSA 148.15, QED 0.17
Compound (SMILES): N#Cc1cnn2c(NC3CC3)ccnc12
InChIKey: IWSWQGBMGDGHGI-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 199.22, ALogP 1.18, HBA 5, HBD 1, PSA 66.01, QED 0.79