lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2cc3c(ccc4ccccc43)oc2=O)nc1N
InChIKey: PMMARRKQHBCUEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 measured after 5 mins by ELISA relative to control
Measurement: IC50 = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 395.44, ALogP 5.19, HBA 6, HBD 1, PSA 92.91, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)Br)sc2c1CCCCC2
InChIKey: GAZFNWXLZNWENT-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.31, ALogP 5.2, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): CCC(c1ccc(OC)cc1)N(C)C(=O)c1cnn2cc(C)cnc12
InChIKey: XAMWMZAKWJIJBL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 3.27, HBA 5, HBD 0, PSA 59.73, QED 0.72
Compound (SMILES): C[C@H]1CC[C@@H]2C(C)(C)[C@H](OS(C)(=O)=O)CC[C@@]2(C)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: AVQIEPBEJUSTCI-ZQVXLNCRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 485.67, ALogP 6.73, HBA 4, HBD 0, PSA 56.26, QED 0.44
Compound (SMILES): Fc1cccc(OC[C@H]2CCCN2c2ncnc3[nH]cnc23)c1
InChIKey: FQMPBXBSOQRKSF-GFCCVEGCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.34, ALogP 2.54, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: ZUTVFNRARULPEX-MPJLGPATSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 602.68, ALogP 1.84, HBA 11, HBD 3, PSA 169.19, QED 0.24
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)Oc4ccccc4)C3)c(N)c2c1C
InChIKey: HOABKZOZMAIVHA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.46, ALogP 2.5, HBA 7, HBD 2, PSA 110.44, QED 0.7
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: YBTWUDMFWKOPHT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length native C-terminal USP7 (unknown origin) using Ub-Rho110 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 306.37, ALogP 3.97, HBA 4, HBD 3, PSA 79.37, QED 0.68
Compound (SMILES): CC[N+]1(C)Cc2sc(NC(=O)Nc3ccc(Cl)cc3)c(C(N)=O)c2C1.[I-]
InChIKey: UNAYNZUZCRWLRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as decrease in peak tail current amplitude by path clamp method
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.89, ALogP 3.62, HBA 3, HBD 3, PSA 84.22, QED 0.71
Compound (SMILES): Cc1noc(-c2cccc(CN3CCN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)CC3)n2)n1
InChIKey: XIBYXZUPGGMCHX-CVXIRMMQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 552.68, ALogP 3.79, HBA 8, HBD 2, PSA 107.62, QED 0.34
Compound (SMILES): Cc1nnc2ccc(-c3cnn(C)c3Oc3ccccc3)nn12
InChIKey: PABNTFSOLMJZLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged Brd4-BD1 expressed in Escherichia coli BL21(DE3) by LOGSY NMR titration method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.33, ALogP 2.63, HBA 7, HBD 0, PSA 70.13, QED 0.58
Compound (SMILES): Cn1c(Cn2ccnc2)cnc1-c1ccccc1
InChIKey: RRQKDJKGPUXSMC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 238.29, ALogP 2.33, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1S(C)(=O)=O
InChIKey: OQJGGYXNMXINFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 1465.9 nM (pChEMBL 5.829999923706055)
Descriptors: MW 276.32, ALogP 1.67, HBA 5, HBD 1, PSA 83.09, QED 0.9
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)Br)sc2c1CCCCC2
InChIKey: VLFFBQAZZDJCHK-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHY3
Assay: Inhibition of GFP-fused mouse ANO1 channel expressed in HEK293A cells assessed as inhibition of ATP-induced channel current amplitude at membrane potential of +80 mV by patch clamp electrophysiology assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.34, ALogP 5.5, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: AFBVEEXDEIFPKO-JVWAILMASA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 453.21, ALogP 5.84, HBA 6, HBD 1, PSA 91.28, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@H]2C(=O)N1
InChIKey: ITBMGSDEHHUOLN-IXSXPGEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 663.78, ALogP -0.48, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: GTVGTNQWQJLDEG-BTYIYWSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cc2ccccc2s1.Cl
InChIKey: UCBLQAZWMNTWLF-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.43, ALogP 6.07, HBA 2, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): O=c1[nH]nc2c(NCCc3ccncc3)cc(Cl)cn12
InChIKey: VVKXMLXZXWCJDP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using GS-2 as substrate
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 289.73, ALogP 1.73, HBA 5, HBD 2, PSA 75.08, QED 0.77
Compound (SMILES): Cn1c(S)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: XKJGXAHYTWXZMP-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) using Cbz-Ala-Ala-Asn-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.36, ALogP 0.77, HBA 7, HBD 1, PSA 61.82, QED 0.71
Compound (SMILES): COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: IQJDMXNNVQULIS-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 425.57, ALogP 5.98, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CN2CCNCC2)cc1)c1n[nH]cc1Nc1ncnc2[nH]ccc12
InChIKey: NYFSAYXCSAIWGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 417.48, ALogP 2.08, HBA 7, HBD 5, PSA 126.65, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N(CCOC)CCOC)cc3)ncc2Cl)c1
InChIKey: QUZIEKKGTOQDCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 555.04, ALogP 4.24, HBA 9, HBD 3, PSA 126.94, QED 0.24
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cn4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KRRXSKRETLULOR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.55, ALogP 4.76, HBA 7, HBD 1, PSA 93.48, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)cc1
InChIKey: WPXOTBIFJKUITB-RUDMXATFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=[Se])NC(=O)c2ccccc2)c1
InChIKey: NWZMZUSYQHJHNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 521.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.3
Compound (SMILES): O=C(O)c1cccc(Cc2c(N3CCCCCC3)nn3cc(Cl)ccc23)n1
InChIKey: NEFCROPKPXGIOQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.87, ALogP 4.05, HBA 5, HBD 1, PSA 70.73, QED 0.73
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1ccccc1C
InChIKey: WNJNVWLGBGINMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.34, ALogP 5.12, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NC1CCCc2ccccc21)CC3
InChIKey: IHYYBXQBHIRFGQ-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 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.65, ALogP 5.58, HBA 6, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(F)cc(N3CCC(C(=O)O)CC3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: JPUKBKCOTBHVDC-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 439.49, ALogP 3.19, HBA 6, HBD 3, PSA 128.26, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCN1CCN(c2ncccn2)CC1
InChIKey: GWESSDSUHVWUKW-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 555.72, ALogP 4.57, HBA 7, HBD 0, PSA 71.03, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@@H]2[C@]1(C)/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: UUIBQQJKIJXJJR-ZUOYKMECSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.58, ALogP 5.84, HBA 5, HBD 0, PSA 65.49, QED 0.52
Compound (SMILES): Cc1cccc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)c1
InChIKey: KKCAJUYUDMJDPJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 502.55, ALogP 4.04, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=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: WVIJCSHRWONMNL-ZIZPCHOKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 990.15, ALogP -3.83, HBA 14, HBD 12, PSA 393.74, QED 0.07
Compound (SMILES): N#Cc1cc(F)c(N)nc1Cl
InChIKey: AIJNOCYLVBYQPU-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 171.56, ALogP 1.33, HBA 3, HBD 1, PSA 62.7, QED 0.6
Compound (SMILES): CN(C/C=C/C1CCCC1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: SFZAMKHIQSNELV-KQGICBIGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.4, ALogP 3.8, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(C)nc(C)cc4o3)NC(=O)NC1=O)C2
InChIKey: FMTFEFZJEIZTPJ-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 420.43, ALogP 2.14, HBA 6, HBD 2, PSA 113.77, QED 0.63
Compound (SMILES): COc1ncc(-c2ccc3ncc(NCC4CCCCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NBJCCOGHXKZOOZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 568.65, ALogP 6.39, HBA 7, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): COc1cccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)c1
InChIKey: LJLXZXRTUYTZIS-LTGZKZEYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: EC50 = 17540 nM (pChEMBL 4.760000228881836)
Descriptors: MW 349.42, ALogP 4.22, HBA 6, HBD 1, PSA 63.58, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cnc1=O
InChIKey: CCIDOUGFKDXCLD-CYBMUJFWSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.35, ALogP 2.88, HBA 9, HBD 2, PSA 132.17, QED 0.44
Compound (SMILES): CCc1ccc(/C=C/c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: DXIRDJAQBWKHLG-BQYQJAHWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 291.36, ALogP 2.92, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(F)cc5)c4c3c2)ccc1F
InChIKey: BQTBHSXMHJMIAH-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 5.84, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): CCn1c(S)nnc1Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: HJXYSSSQPOWHML-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 368.29, ALogP 4.17, HBA 6, HBD 1, PSA 48.53, QED 0.7
Compound (SMILES): CN1c2ccccc2C(n2c3ccccc3c3ccccc32)c2ccccc21
InChIKey: RRXQZNGWSYEMOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.46, ALogP 6.51, HBA 2, HBD 0, PSA 8.17, QED 0.33
Compound (SMILES): CC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIKey: BQQBWMBCMDGBAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as decrease in peak tail current amplitude by path clamp method
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.92, ALogP 3.67, HBA 3, HBD 3, PSA 84.22, QED 0.69
Compound (SMILES): N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: RAXIOGMWIDLDQC-MRVPVSSYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 217.28, ALogP 0.89, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HQCWCYBFWRIOCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.61, ALogP 4.06, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): CC(C)N1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FMUOXVONZMGWIG-SOAUALDESA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 510.69, ALogP 5.98, HBA 7, HBD 1, PSA 72.44, QED 0.34
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(CC(N)=O)c34)c(C)cn2)c1
InChIKey: RCYOPQWQJUQFLX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 390.42, ALogP 3.48, HBA 6, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(NC(C)=O)ccc21
InChIKey: XIIAMIREUPMGQG-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 3.91, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): Nc1onc(-c2ccc(S(N)(=O)=O)s2)c1S(N)(=O)=O
InChIKey: OUYNGFGNMQVUMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 802.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.37, ALogP -0.72, HBA 8, HBD 3, PSA 172.37, QED 0.67
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: YUFZLCHTKCDKMO-FNXNGLQNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to alphaVbeta3 in human EPC in presence of MnCl2 measured after 30 mins by crystal violet staining based cell adhesion assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 960.04, ALogP -1.49, HBA 13, HBD 12, PSA 352.64, QED 0.03
Compound (SMILES): CCn1nccc1-c1ccc2c(Nc3ccccc3)ccnc2c1
InChIKey: DKGRUFMSYGFNTG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 314.39, ALogP 4.86, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(N(C)C)c4ccccc34)c3c(N)ncnc32)C1
InChIKey: RAYWUYNIGKKYMD-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.54, ALogP 3.64, HBA 7, HBD 1, PSA 93.17, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3-c3cccs3)c(CO)c2)ccc1S(N)(=O)=O
InChIKey: VRVXEMSOMVQPMN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in rat renal soluble fraction measured after 18 hrs in presence of glucocorticoid receptor antagonist RU-486 by liquid scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 494.59, ALogP 4.48, HBA 6, HBD 3, PSA 118.72, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCCCCCN1CCCCC1
InChIKey: VYHSSRYMBFDMPM-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 45550 nM (pChEMBL 4.340000152587891)
Descriptors: MW 361.48, ALogP 4.22, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): [O-][S+](Cc1cc(Br)cs1)C(c1ccccc1)c1ccccc1
InChIKey: IKCLTFFWWUNISJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 391.36, ALogP 5.55, HBA 2, HBD 0, PSA 23.06, QED 0.52
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c(C)c2)ncn1
InChIKey: LUUOETWFOAWKCH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 433.46, ALogP 5.45, HBA 5, HBD 3, PSA 71.1, QED 0.46
Compound (SMILES): CCS(=O)(=O)Oc1ccc2c(C)cc(=O)oc2c1OS(=O)(=O)CC
InChIKey: CRSRWWCUCWYUTM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.41, ALogP 1.56, HBA 8, HBD 0, PSA 116.95, QED 0.55
Compound (SMILES): O=C(NCCCCc1ccccc1)n1ncc2ccccc21
InChIKey: AFYWOWDCTKXOFH-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 293.37, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: FFVRRQMGGGTQRH-AICUMBRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 3.04, HBA 4, HBD 1, PSA 62.4, QED 0.84
Compound (SMILES): CCCOc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2c1ccccc1
InChIKey: LSPWNUFAMRQEQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.56, ALogP 3.91, HBA 4, HBD 1, PSA 89.7, QED 0.62
Compound (SMILES): N[C@@H]1CO[C@@H](CCCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIKey: MPXINAVXVRBCLE-HKBOAZHASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 355.56, ALogP 4.18, HBA 4, HBD 2, PSA 64.71, QED 0.49
Compound (SMILES): O=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: XLDCJWXVCZUSKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 4.21, HBA 4, HBD 1, PSA 48.99, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: KCQYIJFLVKVRKG-OWIQAHIBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 740.91, ALogP 1.93, HBA 7, HBD 7, PSA 210.05, QED 0.09
Compound (SMILES): Cc1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1
InChIKey: FMTYAMDLNOGCKG-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.71, ALogP 4.19, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCCN3CCN(C)CC3)ncn2)CC1
InChIKey: UKNVYAQQWQVCTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 630.11, ALogP 5.43, HBA 7, HBD 3, PSA 102.49, QED 0.26
Compound (SMILES): COc1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIKey: PGJSYZRUDFHSSL-GBLZOACLSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 433.47, ALogP 3.21, HBA 5, HBD 3, PSA 118.69, QED 0.59
Compound (SMILES): COC(=O)[C@H](CCCC(=O)NO)NC(=O)CCCCCCc1ccccc1
InChIKey: WDYRSJNKXQUGKG-KRWDZBQOSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.47, ALogP 2.51, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CC1CCc2c(sc3nc(-c4cc(F)c(F)c(F)c4)[nH]c(=O)c23)C1
InChIKey: VBBOGUPGCIEEGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.36, ALogP 4.19, HBA 3, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): O=C(OCCOC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: RMYREZLDCMGOQD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.28, ALogP 1.52, HBA 8, HBD 4, PSA 133.52, QED 0.37
Compound (SMILES): Clc1cccc(Nc2nnc(-c3c[nH]c4ccccc34)o2)c1
InChIKey: RDGFQYWOCKQMMU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide binding to His-tagged Bcl-2 (unknown origin) preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 310.74, ALogP 4.61, HBA 4, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)C(NC(=O)C(N)CC1CCCCC1)C1CCCCC1)C(N)=O
InChIKey: BKDVNAXYVDQZKO-SCCNAQOGSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.7, ALogP -0.3, HBA 6, HBD 8, PSA 218.31, QED 0.09
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccc(O)c(O)c2)CC1)c1cc(Br)c(Br)[nH]1
InChIKey: IZOMKVXZTLDOIB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.15, ALogP 2.99, HBA 4, HBD 4, PSA 105.66, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: ZJERQNYSUCZBJD-DWYUSWDISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2535.02
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cnc(-c5c[nH]c6cc(F)ccc56)[nH]4)c3)[nH]c2c1
InChIKey: OJIWNXRQHDHGKU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 411.42, ALogP 6.05, HBA 2, HBD 3, PSA 73.15, QED 0.33
Compound (SMILES): Nc1ncc2n1CC(Cc1cccc3occc13)CC2
InChIKey: SUSOTJICMNGAGZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 methylation measured after 48 hrs by ELISA method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 267.33, ALogP 3.02, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(-c2ccccc2O)n[nH]1
InChIKey: SKPDQXWPLNFLMF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.47, ALogP 3.23, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): Clc1ccc2c(NCc3ccccn3)c3c(nc2c1)CCCC3
InChIKey: FKNJQDQMEVFNQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 323.83, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(Cl)cc4)c32)ccc1Cl
InChIKey: AQLQSVMBTLUCHI-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 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 547.91, ALogP 8.74, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: QCDDREXJCIDOSP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.5, ALogP 3.84, HBA 5, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(CC(C)C)cc3Cl)ccc21
InChIKey: GNGAVTXFLGBJLX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.01, ALogP 5.85, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIKey: DACRDBBZZLRWTQ-BQASJOSNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 837.89, ALogP 9.58, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): COc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-KBPLZSHQSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CN(Cc1ccc(C(F)(F)F)nc1)c1cc(C(=O)Nc2ccccc2)ncn1
InChIKey: RIQGHCAMGIQILJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 387.37, ALogP 3.78, HBA 5, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): CC(C)c1nc(N)n2c1CCC(Cc1ccccc1F)C2
InChIKey: FXHDPFSGWZQTEH-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.38, ALogP 3.53, HBA 3, HBD 1, PSA 43.84, QED 0.94
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OC(C)C)cc1)n2CCN1CCOCC1
InChIKey: IRLVQBIORUSXPZ-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.63, ALogP 5.21, HBA 7, HBD 0, PSA 65.55, QED 0.32
Compound (SMILES): CNCCN(C)Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.Cl
InChIKey: UMIUEVMMTWIGKQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human N-terminal GST-tagged PRMT1 (2 to end residues) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H4 peptide as substrate preincubated for 15 mins followed by substrate/[3H]-SAM addition measured after 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.34, ALogP 3.62, HBA 3, HBD 1, PSA 28.41, QED 0.88
Compound (SMILES): COC(=O)c1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1.Cl
InChIKey: IFKKDCCYLCUKTL-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 334.42, ALogP 4.1, HBA 3, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): COCCOC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C
InChIKey: XHRNTQCVULTCLC-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of rilpivirine-resistant HIV1 NL4-3 reverse transcriptase E138K mutant infected in human TZM-b1 cells after 2 days by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 482.54, ALogP 5.63, HBA 8, HBD 2, PSA 130.39, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ITAUGKARDSVBHC-VNHOCEMUSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1007.2
Compound (SMILES): CCNC(=O)n1ncc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c21
InChIKey: VTZBBQMFTROBRY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.39, ALogP 4.09, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)/C(=C/c1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O
InChIKey: ZLBLDUHEUUQMNK-PXLXIMEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 464.61, ALogP 4.3, HBA 4, HBD 3, PSA 89.87, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccccc3)CC2)nc2ccsc12
InChIKey: YPYUJSWPJVIHTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 483.64, ALogP 6.49, HBA 7, HBD 2, PSA 82.86, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: JEPXNUFFZSVTLA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.54, ALogP 7.11, HBA 4, HBD 3, PSA 96.89, QED 0.26
Compound (SMILES): O=CN(O)C(CCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: SZGPCBLTXMUOPG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 454.94, ALogP 0.83, HBA 8, HBD 1, PSA 119.83, QED 0.34