lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)nnc1-c1ccncc1
InChIKey: RLCLKOKLWUPURE-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): COC(=O)[C@]12CC[C@@H](/C(C)=N/O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: GEGSJYUMWPWWMT-QGIQMELQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 529.76, ALogP 7.02, HBA 6, HBD 1, PSA 85.19, QED 0.18
Compound (SMILES): CO[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: BCNQXNZNFPMCPS-CLJXQSCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 478.93, ALogP 1.74, HBA 8, HBD 3, PSA 106.84, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: XAKPWSLTJRSOIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 479.47, ALogP 2.39, HBA 6, HBD 3, PSA 163.94, QED 0.47
Compound (SMILES): CN(C)Cc1cc2c(cc(C(=O)Nc3ccccc3)n2C)s1
InChIKey: FHDJLFUGBUUFQQ-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 biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.43, ALogP 3.55, HBA 4, HBD 1, PSA 37.27, QED 0.8
Compound (SMILES): Cl.Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3ncnc5c3CCC5)CCO4)cc2)cc1
InChIKey: BYSVZGUONCNDIX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 585.74, ALogP 5.79, HBA 7, HBD 1, PSA 94.01, QED 0.29
Compound (SMILES): O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc2ccccc2o1
InChIKey: KODZZEKQIJHXDZ-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 324.38, ALogP 3.59, HBA 4, HBD 1, PSA 58.62, QED 0.78
Compound (SMILES): Cc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1
InChIKey: FWJDBDULKYUTKE-DGHBBABESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 434.44, ALogP 0.44, HBA 9, HBD 7, PSA 167.91, QED 0.32
Compound (SMILES): CN1[C@@H](c2nc(C(=O)O)cs2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: FKKNSWNZDOFFLG-ZVUIFXONSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 560.48, ALogP 6.65, HBA 5, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: TVRBRBJQEUDQSH-PEDUJISESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 3408.78
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1
InChIKey: VJWDZBRGMCEYRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.5, ALogP 4.14, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): [2H]/C(c1nc[nH]c1C(C)(C)C)=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-JTSGUJNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): N#Cc1ncc(F)c(N(CCOc2ccc3ccccc3c2)Cc2ccc3c(c2)OCO3)n1
InChIKey: GYOJYEHUZLLOFH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.45, ALogP 4.45, HBA 7, HBD 0, PSA 80.5, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)OCCCCC#N)CCC3)cc1OC2(C)C
InChIKey: YEYOEESLXRHGDX-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 3 data points after 30 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.55, ALogP 5.66, HBA 5, HBD 1, PSA 79.55, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: OBHNCJRRIPBISW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.59, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): Cc1c(C(=O)NC2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: FCDJMZAEKUQHBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): CCCCN1CCCN(Cc2ccccc2)[C@H](C)C1
InChIKey: GUTQUDZTMHWKRE-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 260.43, ALogP 3.38, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: HZKHOMFILDGTQV-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.31, ALogP 5.63, HBA 1, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=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: ASKOIVCPTUCUMC-NLCBULRISA-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 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 2468.96
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LDVWKTJDHBDVNK-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1188.45
Compound (SMILES): CN(C)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: ADOQHUPTTUOVJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 239.28, ALogP 2.16, HBA 5, HBD 1, PSA 64.84, QED 0.89
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)ncc1Cl
InChIKey: QFHZXRIKLGGRSO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 537.05, ALogP 5.39, HBA 7, HBD 4, PSA 125.11, QED 0.24
Compound (SMILES): CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21
InChIKey: QDIYOEYPJWXMRN-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.4, ALogP 2.72, HBA 6, HBD 0, PSA 66.24, QED 0.86
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3[C@@]2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: HKXVKUOGCLJVEZ-AJVPWASQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 427.54, ALogP 5.94, HBA 3, HBD 2, PSA 60.77, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1c(F)ccc(O)c1F
InChIKey: MHGINHFUACJCCL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 366.77, ALogP 4.99, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(N3CCOC[C@@H]3C)c3ncn(COCCOC)c3n2)cc1
InChIKey: IMGFBILKPFQSFH-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 468.56, ALogP 3.09, HBA 8, HBD 2, PSA 102.77, QED 0.47
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HYJFZTMSAYHUCD-VNXSDAFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 801.85, ALogP 5.68, HBA 13, HBD 6, PSA 197.74, QED 0.06
Compound (SMILES): Cc1nc2cc(-c3c[nH]nc3C)sc2c(=O)[nH]1
InChIKey: RUUJYTNSADMBID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 246.29, ALogP 1.99, HBA 4, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): O=C(CO/N=C/c1ccc(Cl)cc1Cl)NNCCC(=S)Nc1cc(Cl)ccc1Cl
InChIKey: OBMFCIGMZFCVSS-PGGKNCGUSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase1 (unknown origin) using FRPR as substrate preincubated with compound followed by substrate addition by fluorescence spectrometry
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 494.23, ALogP 5.1, HBA 5, HBD 3, PSA 74.75, QED 0.2
Compound (SMILES): CN(C)c1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KYIHGCYWLVORRZ-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 decrease in kynurenine levels after 48 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.14, ALogP 2.29, HBA 6, HBD 2, PSA 86.78, QED 0.38
Compound (SMILES): c1ccc(/N=N/c2ccc(/N=N/c3ccccn3)cc2)nc1
InChIKey: OUWZRCLMXDTPDV-FLFKKZLDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed as inhibition of quisqualate-induced inositol phosphate accumulation after 30 mins by HTRF assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.31, ALogP 5.31, HBA 6, HBD 0, PSA 75.22, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UBJOVZMDGYQOMA-DTWYIHJYSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 2143.61
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCn4ccnc4C3)cc2)[C@@H](N(C)C)C1
InChIKey: AYWZZVMWMQRMET-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.58, ALogP 3.88, HBA 5, HBD 0, PSA 27.54, QED 0.61
Compound (SMILES): C=C[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QCGNDXBPOLEVNS-IMRHEYAYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 569.51, ALogP 4.65, HBA 6, HBD 0, PSA 85.38, QED 0.41
Compound (SMILES): COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cn1
InChIKey: OELRAOLBDJOEDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.58, ALogP 6.11, HBA 6, HBD 2, PSA 93.03, QED 0.27
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: UDKWTIUVZOIYNA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 482.05, ALogP 6.49, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2OCO4)C3=O)cc(C)c1Cl
InChIKey: IPYGEWCBSZWZNU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 703.62, ALogP 8.07, HBA 8, HBD 1, PSA 108.05, QED 0.16
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: CUTIUGOTQMGTLQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 548.69, ALogP 4.31, HBA 8, HBD 1, PSA 77.21, QED 0.37
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccncc4)cc23)CC[C@]1(C)N
InChIKey: HQTPPNMZPPOXES-UTKZUKDTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.48, ALogP 2.81, HBA 6, HBD 3, PSA 111.33, QED 0.65
Compound (SMILES): CC(C)CCN1N=NC(=O)C1C(=O)Nc1cccnc1
InChIKey: SNDSPCWVWJQRQS-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 1.64, HBA 5, HBD 1, PSA 87.02, QED 0.83
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIKey: LIXHDEPOTGEJNE-SYZXBLONSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 595.49, ALogP 5.91, HBA 8, HBD 3, PSA 139.71, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)C(=O)C(=O)N3C(=O)c2ccccc2)CC1
InChIKey: GUFOJPCMBULHAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 363.42, ALogP 1.8, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: BBZZBIVGBCDTJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured at 60 secs interval for 180 secs by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 577.68, ALogP 6.09, HBA 7, HBD 4, PSA 128.62, QED 0.12
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4F)nn3)[C@H]2O)cc1
InChIKey: SPWDDLPVHYIRJF-IFLJBQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 431.49, ALogP 2.17, HBA 8, HBD 3, PSA 100.63, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=S)CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: YXKGYVHVWCCQGQ-DDGZQKRDSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using H3K9 succinyl peptide as substrate after 5 mins by HPLC method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1348.55
Compound (SMILES): CCc1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
InChIKey: MYKFZJGEVOKMED-ODLFYWEKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 362.45, ALogP 4.58, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CO[C@H]1C[C@@H](CC(=O)O)N(c2ccc(Oc3ccccc3C)cc2)C1
InChIKey: ICLVOAQOGKOXII-WMZOPIPTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.41, ALogP 3.86, HBA 4, HBD 1, PSA 59, QED 0.86
Compound (SMILES): COc1cc(Br)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC
InChIKey: XSWMOLIBMRNOSI-ZEELXFFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.38, ALogP 4.16, HBA 6, HBD 0, PSA 64.55, QED 0.62
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccccc1
InChIKey: ZNECHUXZECHRTG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.37, ALogP 3.18, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2sccc12
InChIKey: BJONTHMSQWQIGM-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 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1ccccc1OC.Cl
InChIKey: LJTWQWNBBQLSCX-CLRXKPRGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 341.43, ALogP 4.29, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: NRULGZXBNNHQKE-VQHVLOKHSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLH9
Assay: Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 445.66, ALogP 5.09, HBA 5, HBD 0, PSA 37.19, QED 0.48
Compound (SMILES): NC1CCc2c(cccc2NS(=O)(=O)c2ccccc2)C1
InChIKey: QFXGQSWPJWQNJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 302.4, ALogP 2.3, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: YJCSYGCYBUOJMI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 5.58, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3ccc(C(N)=O)n3)n2)nc1C1(c2ccccc2)CC1
InChIKey: PPNTYGOEVAXAOA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.43, ALogP 1.22, HBA 9, HBD 2, PSA 143.42, QED 0.51
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3ccnc3)=CC[C@@H]12
InChIKey: KVIBZLYSVRZZLU-OPXRDTOJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5-alpha reductase 2 assessed as decrease in conversion of testosterone to dihydrotestosterone by chromatographic method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.66, ALogP 6.05, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): CC(C)c1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: ONUDKIOYQKSUBP-SBUREZEXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.56, ALogP 6.21, HBA 5, HBD 1, PSA 65.37, QED 0.44
Compound (SMILES): Cl.NCc1ccnc(Oc2ccccc2)c1
InChIKey: DFPKSHHLTWTWBL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 200.24, ALogP 2.33, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3n2CCC(C)C)cc1
InChIKey: QLVVIZZQEMYGFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 499.7, ALogP 6.77, HBA 4, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC3CC2CO3)cc1
InChIKey: HUKOPIUVSYNTMX-FPYGCLRLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.54, ALogP 3.91, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(c1ccccc1)N1C(=O)OCC1C2
InChIKey: QPSQHFUIJYGQQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 379.46, ALogP 4.48, HBA 4, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: ZMBJSZYTIJFURY-BPXGVECKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 784.66, ALogP -0.02, HBA 7, HBD 8, PSA 241.28, QED 0.04
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C3C(=O)Nc2ccc(C(=O)O)cc2)C1
InChIKey: ZDVKEWAKPHMOKV-KQDSKYCXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 712.16, ALogP 4.21, HBA 10, HBD 2, PSA 176.92, QED 0.19
Compound (SMILES): O=C(Cc1ccc(Cl)cc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: MBRGVCHMYNFPAV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.63
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)C4(C(=O)Nc5cc(Br)ccc5OC(F)(F)F)CC4)c3)c12
InChIKey: SPSVDHUZUCNBNL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 32.37 nM (pChEMBL 7.489999771118164)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): CNC(=O)c1ccc2[nH]c(-c3ccc(Oc4c([N+](=O)[O-])c(C)nn4-c4ccccc4)cc3)nc2c1
InChIKey: HYKIPVYXJHYHMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 468.47, ALogP 4.78, HBA 7, HBD 2, PSA 127.97, QED 0.27
Compound (SMILES): OCc1cc2nc(N3CCOc4ccccc43)nc(N3CCOCC3)c2s1
InChIKey: FDJMFUPBFCVPKM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.46, ALogP 2.55, HBA 8, HBD 1, PSA 70.95, QED 0.74
Compound (SMILES): COC(=O)c1cc(O)c(O)cc1NC(=O)C1Oc2ccccc2OC1C
InChIKey: RDUSHVTYJUBFRD-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to human RAGE cytoplasmic domain by tryptophan fluorescence assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.33, ALogP 2.05, HBA 7, HBD 3, PSA 114.32, QED 0.44
Compound (SMILES): COc1cccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)c1
InChIKey: FOQHSUBQNPOLDN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 994 nM (pChEMBL 6)
Descriptors: MW 455.51, ALogP 6.36, HBA 5, HBD 0, PSA 30.29, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CCC(=O)CCc3ccc(O)c(O)c3)cc2)cc1
InChIKey: KMSCETIMZPEZAB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 403.48, ALogP 4.79, HBA 4, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(-c3ccccc3)c(Cl)c2c1
InChIKey: BIBBAHLVRQGXMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.37, ALogP 6.1, HBA 5, HBD 1, PSA 74.73, QED 0.33
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: JAKZKOACZFIOQD-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 28.04 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.6, ALogP 3.8, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): C[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: VMIFYNGSOUKLCZ-QUBYGPBYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 286.67, ALogP 1.94, HBA 3, HBD 1, PSA 64.33, QED 0.86
Compound (SMILES): COc1cnc(N2CCC(c3coc4c(N5CCc6cc(S(C)(=O)=O)ccc65)ncnc34)CC2)nc1
InChIKey: XJCARUXXXKBIJK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.59, ALogP 3.5, HBA 10, HBD 0, PSA 114.55, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)cc2)c(C(F)(F)F)c1
InChIKey: JOCXLDLGWUVYOB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 375.29, ALogP 4.25, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCCc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: NZYVBOZWRXGWJE-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.49, ALogP 3.99, HBA 6, HBD 3, PSA 126.56, QED 0.32
Compound (SMILES): CN1CCC(Nc2cnn(C)c(=O)c2Cl)CC1
InChIKey: LOVWRUBZPXDPEX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.74, ALogP 0.94, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2COC2)c1O)N[C@@H]1CCC=C1Cl
InChIKey: ZSSKDDCQISXUEZ-LLVKDONJSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 407.28, ALogP 2.62, HBA 5, HBD 3, PSA 104.73, QED 0.67
Compound (SMILES): N#Cc1cc(S(=O)(=O)C2CC2)c2cnn(C(CC3CCOCC3)C(=O)Nc3ncc(F)s3)c2c1
InChIKey: XLQHBYCHEWPRHA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.58, ALogP 3.44, HBA 9, HBD 1, PSA 126.97, QED 0.52
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCCN1CCOCC1
InChIKey: WPPDFMYGICLQOC-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.47, ALogP 2.23, HBA 6, HBD 2, PSA 76.3, QED 0.68
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCc3ccccc3)c12
InChIKey: KWSPHFINNRCFSE-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.51, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.45
Compound (SMILES): CCC(=O)Oc1ccc(/C=C2\CCC/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1OC
InChIKey: OTIKTWFTDCMLRY-SKWBHROBSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 461.56, ALogP 5.07, HBA 6, HBD 0, PSA 65.07, QED 0.34
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1
InChIKey: SSFZJQHTYBHEMR-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.54, ALogP 6.16, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COc1cncc(CN2CCc3c(sc4ccc(F)cc34)C2)c1
InChIKey: WFDGSFWIYOAXAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatic CYP3A4
Measurement: IC50 = 6526 nM (pChEMBL 5.179999828338623)
Descriptors: MW 328.41, ALogP 4, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): O=S(=O)(NC1CCc2c([nH]c3ccccc23)C1)c1cccnc1
InChIKey: OVNACAUHHHTCAU-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.41, ALogP 2.4, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c(C)c2)cc1
InChIKey: PUTQVTISQZRODW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.7, ALogP 7.44, HBA 7, HBD 3, PSA 100.94, QED 0.12
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCc1nn(C(=O)CO)c(C)c1-2
InChIKey: HSCSBODZXPHWFM-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 597.1, ALogP 4.71, HBA 11, HBD 3, PSA 148.33, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: TXIHVDVLFNOEKD-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.54, ALogP 2.18, HBA 5, HBD 5, PSA 143.9, QED 0.12
Compound (SMILES): O=C(O)Cn1c(=O)c(-c2ccccc2)nc2cc(O)ccc21
InChIKey: TYVPIQHOXKHOJW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 4287 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.28, ALogP 1.85, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CN(C)[C@H]1CN(Cc2nccn2C)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: VRQHCKQZNPAZPR-MJGOQNOKSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.47, ALogP 2.44, HBA 5, HBD 0, PSA 29.23, QED 0.73
Compound (SMILES): O=c1c(/C=N/c2cc(Cl)ccc2O)coc2ccccc12
InChIKey: TTZSPFVFIIQZDP-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 299.71, ALogP 3.9, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): Fc1ccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YIZGCSJKRIDWLM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.48, ALogP 3.82, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): CC(=O)c1cc(Cn2nc(C(=O)O)cc2C)c2nc(N3CC=CCC3)sc2c1
InChIKey: CMHIUCYBMJJJAC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.47, ALogP 3.52, HBA 7, HBD 1, PSA 88.32, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(C3CC(O)=Nc4[nH]nc(C)c43)cc2)c1
InChIKey: FRIXDVCUSGTPAF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 18325 nM (pChEMBL 4.739999771118164)
Descriptors: MW 375.43, ALogP 4.79, HBA 3, HBD 4, PSA 102.4, QED 0.53
Compound (SMILES): CCN1CCC(Nc2nc(N3CCOCC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: AUGGZTSGLVEWLK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 401.51, ALogP 2.38, HBA 8, HBD 1, PSA 71.98, QED 0.79