lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1-c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AEQVLCITSYJZAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.6, ALogP 5.12, HBA 4, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: SNDDSFQHMKVOBS-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.54, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2cc[nH]c(=O)c12
InChIKey: ZVBYYZLLHHAMEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 316.36, ALogP 4.62, HBA 2, HBD 2, PSA 57.88, QED 0.58
Compound (SMILES): O=c1c2cc(F)c(NCCCN3CCCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: LGAZTXPYLZBTFA-JJIBRWJFSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 540.64, ALogP 5.66, HBA 7, HBD 2, PSA 79.62, QED 0.27
Compound (SMILES): Cc1c(Cc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: XHMGCXQHNDCUAX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.85, ALogP 4.61, HBA 4, HBD 1, PSA 60.05, QED 0.56
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCNC2)cc1F
InChIKey: LIHVVJGOVIYMEC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.95, ALogP 3.54, HBA 6, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)NCc1ccccc1Cl
InChIKey: JZSMINIIYWSACM-CVDCTZTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 629.16, ALogP 2.23, HBA 7, HBD 5, PSA 174.52, QED 0.25
Compound (SMILES): NCc1ccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIKey: MCTNGARCDMPDNT-FTJBHMTQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): Cc1csc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c12
InChIKey: NEQUYNFKQDRNGP-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 = 0.167 nM (pChEMBL 9.779999732971191)
Descriptors: MW 462.58, ALogP 3.47, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)CC(NCC1CCCO1)CC3
InChIKey: WZOWCDIXNGNEJF-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 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.59, ALogP 4.29, HBA 6, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CCC[C@H](O)C1
InChIKey: LAARTRVAFSGASP-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.5, ALogP 3.51, HBA 7, HBD 4, PSA 99.17, QED 0.53
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccc(F)cc2)c2ccccc21.F[B-](F)(F)F
InChIKey: ARPIRDNTBBMMOV-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 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 288.35, ALogP 4.62, HBA 0, HBD 0, PSA 3.88, QED 0.36
Compound (SMILES): CC(=O)N1CCCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: BOIHDVKRPXGSLH-VPUSJEBWSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.62, ALogP 3.72, HBA 4, HBD 0, PSA 30.03, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CNc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)cc1
InChIKey: XYAHCBBYQXKXDF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 556.64, ALogP 5.3, HBA 7, HBD 3, PSA 122.29, QED 0.24
Compound (SMILES): N[C@H]1CC[C@@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: UDLDRWWTJMCAEM-PHIMTYICSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.95, ALogP 3.67, HBA 6, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: RCYQMCZETBLKND-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in mouse L929 cells by patch clamp assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.52, ALogP 4.83, HBA 7, HBD 1, PSA 79.72, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)s1
InChIKey: DTWIFKFHVBVTMU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.44, ALogP 3.35, HBA 4, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N(CCO)C3CCCCC3)c12
InChIKey: USTRGQRKAKECMH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.37, ALogP 1.54, HBA 6, HBD 3, PSA 114.85, QED 0.79
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCN(c4ccccc4)CC3)c12
InChIKey: NAGGDTHCTOVRBH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.37, ALogP 1.74, HBA 6, HBD 2, PSA 97.86, QED 0.75
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)c2)C3=O)ccc2c1COC2=O
InChIKey: VTMMFZGLCRRUEW-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.52, ALogP 1.92, HBA 7, HBD 1, PSA 92.08, QED 0.71
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc([C@@]23CCC[C@@H]([C@@H]2O)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: LNKXVLMUVQQXRH-JTZCOHMISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 349.47, ALogP 3.96, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): O=c1nc(-c2ccncc2)cc(-c2ccco2)[nH]1
InChIKey: VROWYFMTWSXTSY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-Vis spectrophotometric assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 239.23, ALogP 2.09, HBA 4, HBD 1, PSA 71.78, QED 0.74
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(C(F)(F)F)cc3)noc2C(F)(F)F)c(F)c1
InChIKey: FQWDLNQVENFUOW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.32, ALogP 6.25, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)c1
InChIKey: XKRKCLXACCAXIS-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2
InChIKey: IXUWKDINJWESQG-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.23, ALogP 2.53, HBA 7, HBD 0, PSA 88.65, QED 0.62
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC4CCCC4)ccc31)OCO2
InChIKey: WXLDFOOIWYKOLI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 583.64, ALogP 5.9, HBA 7, HBD 2, PSA 124.29, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC1CC2Nc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1[N+](=O)[O-]
InChIKey: UJJAYFSIIJGOJH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.59, ALogP 3.87, HBA 10, HBD 2, PSA 156.66, QED 0.41
Compound (SMILES): c1c2c(cc3c1OCO3)[C@@H]1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): O=C(CC[C@H](NC(=O)c1ccccc1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: APDPXKPLRPNYCX-QHCPKHFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.57, ALogP 3.07, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3oc2=O)cc1
InChIKey: TUYTWDOSSAVPGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using deacetylase fluorogenic substrate pretreated for 5 mins followed by substrate addition after 30 mins by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 588.45, ALogP 6.44, HBA 6, HBD 3, PSA 123.66, QED 0.14
Compound (SMILES): Cc1cccc(C(=O)NC(=[Se])NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: RIEFJMCVHIRSGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 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 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: QQKKUXDWNLDDDZ-XCJHVSIHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs by fluorescence analysis
Measurement: IC50 = 3857 nM (pChEMBL 5.409999847412109)
Descriptors: MW 2095.64
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)nc2n(CC)c1=O
InChIKey: MXFBBMZOZPROJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.47, ALogP 1.93, HBA 8, HBD 2, PSA 127.8, QED 0.44
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccoc3)nc2)c1
InChIKey: XVBAAEZLMRHWDY-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(OC)cc3)c(C)c2)ncn1
InChIKey: HCUFYQJNOZITEY-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.42, ALogP 4.27, HBA 6, HBD 3, PSA 97.4, QED 0.59
Compound (SMILES): CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1
InChIKey: JEOSSXMVBYPUED-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.41, ALogP 3.17, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): OB(O)c1ccccc1CN1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: LMBLXMWDAGCPAY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.18
Compound (SMILES): O=C(c1nc(-c2cccc3ccccc23)cs1)N1CCOCC1
InChIKey: NCLXAJFGEKRKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 324.4, ALogP 3.44, HBA 4, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(C)=O)cc3)c2c1N
InChIKey: PZBHXKQGQHMEAV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 484.67, ALogP 5.21, HBA 7, HBD 2, PSA 103.96, QED 0.33
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1nnnn1C
InChIKey: DGHAETRIZAUHNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.36, ALogP 2.91, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): O=c1ccc2ccc(OCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: XCOBFKVCBHODFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.13, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WFTHOJCUJHBJLJ-ABVUEGDBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 484.6, ALogP 4.79, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)C3CC3)ccc21
InChIKey: HIHYISNQDNIIRK-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 278.33, ALogP 1.44, HBA 4, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2cccnc2)n1
InChIKey: SWTGHOLVKWWDRK-WTKPLQERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 305.41, ALogP 2.69, HBA 6, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CCCN(CCCCOc1ccn2nccc2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IWAHIMCMPBOXKG-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc(C(=O)C(F)(F)F)n(-c2cnn(O)c2)c1
InChIKey: NRHZBFBXLATHFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric method
Measurement: IC50 = 67080 nM (pChEMBL 4.170000076293945)
Descriptors: MW 367.26, ALogP 3.03, HBA 6, HBD 1, PSA 77.12, QED 0.44
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1-c1cccc(C(N)=O)c1
InChIKey: XCVFQMNYKCFHPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 571.51, ALogP 5.46, HBA 6, HBD 2, PSA 97.13, QED 0.31
Compound (SMILES): ClC1=C(Cl)C(Cl)=C(Cl)C1=NNc1cc(Cl)cc(Cl)c1
InChIKey: HKJZILMBCSNTNS-UHFFFAOYSA-N
Target: DEP domain-containing mTOR-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TB45
Assay: Inhibition of DEPTOR in human RPMI8226 cells assessed as increase in mTOR kinase activity by measuring induction of p70 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.88, ALogP 6.15, HBA 2, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1cccc(-c2cccc(S(N)(=O)=O)c2)c1
InChIKey: ZZWBGXKQFASGFL-ZMBMFLPCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 628.79, ALogP 5.78, HBA 6, HBD 2, PSA 127, QED 0.35
Compound (SMILES): N#CC1CCN(c2cccc3ncnn23)C1
InChIKey: PEJJTFLGUAKSSA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.24, ALogP 1.08, HBA 5, HBD 0, PSA 57.22, QED 0.71
Compound (SMILES): Clc1ccc2c(NC3=NCC4(CN5CCC4CC5)N3)ncnn12
InChIKey: OYEJQWOXIANAAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 331.81, ALogP 1.22, HBA 7, HBD 2, PSA 69.85, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: YIKUFOBGYAZSNW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate and NAD+ after 20 mins by HPLC based radio-detection method
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 411.41, ALogP 3.21, HBA 6, HBD 2, PSA 106.69, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)C(N)=O
InChIKey: ISMYEXUMMHRDHS-ADEKQWJRSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1022.22
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C(O)C3)c(O)c1C(C)=O
InChIKey: WBBFPTADSLHEAT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 570.68, ALogP 5.68, HBA 9, HBD 5, PSA 153.75, QED 0.19
Compound (SMILES): Cn1ncc2c(NS(=O)(=O)c3cccc(Cl)c3Cl)cccc21
InChIKey: QLUQFZCZCPWWFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 356.23, ALogP 3.68, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: BHLZQOKQEWHIPN-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 508.34, ALogP 3.15, HBA 10, HBD 3, PSA 123.14, QED 0.35
Compound (SMILES): CC1(O)CCN(c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)CC1
InChIKey: KWOZKOJXFLWQSE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.49, ALogP 2.93, HBA 8, HBD 2, PSA 114.19, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[C@@H](N)C2)c2ccc(C#N)cc2)cc1
InChIKey: NLQJGBPHXYHNAJ-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 398.49, ALogP 1.62, HBA 5, HBD 1, PSA 107.5, QED 0.82
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
InChIKey: COPYQHSGLDXCIJ-ZRBLBEILSA-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 600.79, ALogP 4.68, HBA 11, HBD 2, PSA 124.81, QED 0.27
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@]2(CO3)N=C(N)C[C@@H]2C(F)(F)F)c1
InChIKey: QXBFTWSGJHVMLE-HKUYNNGSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 114.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 371.36, ALogP 3.65, HBA 4, HBD 1, PSA 60.5, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CC(C)(C)C(=O)O)cc3)ccc12
InChIKey: PHJNOPUDEUHYKJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.47, ALogP 5.05, HBA 4, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: IWXUFFLJNSEMGZ-UHFFFAOYSA-L
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 782.03, ALogP 7.07, HBA 8, HBD 0, PSA 73.66, QED 0.07
Compound (SMILES): N#Cc1ccc(-c2ccccc2SC2(C(=O)O)CCC2)cc1
InChIKey: OIUDKQVKWFCUKR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells assessed as reduction in [14C]uric acid uptake after 10 mins by liquid scintillation counting method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 309.39, ALogP 4.32, HBA 3, HBD 1, PSA 61.09, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)Oc2ccc3c(C)cc(=O)oc3c2[N+](=O)[O-])cc1
InChIKey: CGOGIDGJBXMEJH-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 473.55, ALogP 5.68, HBA 7, HBD 0, PSA 116.72, QED 0.12
Compound (SMILES): [O-][S+](Cc1sccc1Cl)C(c1ccccc1)c1ccccc1
InChIKey: BSRSVYCJTVSYKB-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 346.9, ALogP 5.44, HBA 2, HBD 0, PSA 23.06, QED 0.56
Compound (SMILES): CCCn1c(=O)n2c3c(cccc31)C[C@@H](N(C)CCCCNC(=O)c1cc3ccccc3[nH]1)C2
InChIKey: KRNPJKNJUZRFIL-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 459.59, ALogP 3.76, HBA 5, HBD 2, PSA 75.06, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1)NO
InChIKey: JRPTYRWYKMRIIY-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.36, ALogP 1.91, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): CCNc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: BSQRZHCDRKROCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 352.44, ALogP 3.73, HBA 6, HBD 2, PSA 68.3, QED 0.64
Compound (SMILES): N=C(N)N1CCCC(Cc2cccc3ccoc23)C1
InChIKey: WTKJOCPPKQFOKK-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.34, ALogP 2.58, HBA 2, HBD 2, PSA 66.25, QED 0.64
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1OC
InChIKey: JKZPYPCQYQOWSK-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 490.6, ALogP 4.44, HBA 8, HBD 0, PSA 74.78, QED 0.34
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1
InChIKey: PNFMVADNCOGWME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.4, ALogP -0.32, HBA 5, HBD 2, PSA 91.56, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(-c2noc(CCCBr)n2)cc1
InChIKey: LPNOFULYOAHOAK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.12, ALogP 2.97, HBA 5, HBD 0, PSA 82.06, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(CO)cc3n2)C[C@H](C)O1
InChIKey: PNVPFJFQLFNCRW-TXEJJXNPSA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 364.47, ALogP 1.63, HBA 8, HBD 1, PSA 70.95, QED 0.89
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: RTAIPQHYTUMJNG-WYMLVPIESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 418.47, ALogP 6.26, HBA 5, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): CCCc1nc2cc(-c3ccccc3Cl)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: AHQBICQSNYNSAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 481, ALogP 7.72, HBA 3, HBD 1, PSA 55.12, QED 0.26
Compound (SMILES): Cc1cc(C)cc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)c1
InChIKey: YGQHCIWNKVUVCR-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 516.58, ALogP 4.35, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): CNC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: HXFVZOYBPSIUHZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 518.08, ALogP 5.57, HBA 8, HBD 3, PSA 105.24, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CO)C(=O)N[C@H]1C/C=C\C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZVGVXZWSFZQQFB-RMFAVBQBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1431.67
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)Cc4c(F)c(F)c(F)c(F)c4F)cc3)c(=O)oc2c1
InChIKey: KUMCHNNQBVPARB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 540.42, ALogP 3.92, HBA 6, HBD 2, PSA 128.7, QED 0.17
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2.Cl
InChIKey: HBGJFYOVFMCFCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.58, ALogP 4.52, HBA 5, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): O=C(O)C(CC(=O)C1(S)CCNCC1)Cc1ccc(Br)cc1
InChIKey: ACTOLQXOIYVCJA-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.31, ALogP 2.7, HBA 4, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): Fc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIKey: SGXDRXUVSBQZJR-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 297.32, ALogP 3.05, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): C#Cc1ccc(-n2ccc(C3CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C3)n2)cc1
InChIKey: HTGUGIXRQCUIRE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human brain vascular pericytes after 1 hr by TAMRA azide-based In-gel fluorescence method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.31, ALogP 3.88, HBA 4, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in yeast microsomal membranes by fluorescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1cnc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: JKBORZNOLHMWRZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 372.45, ALogP 2.73, HBA 5, HBD 1, PSA 89.26, QED 0.74
Compound (SMILES): Cc1ccccc1/C=C/CN(C)Cc1ccc2c(c1)CCO2.Cl
InChIKey: CFZYOFNCHADMEZ-HAAWTFQLSA-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 293.41, ALogP 4.08, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ccc(CNC[C@H]2C[C@@H]2c2cc(F)ccc2OC)cc1.Cl
InChIKey: XLQMRJRGDKBHBK-CVLQQERVSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cnc(-c5c[nH]c6cc(OC(F)(F)F)ccc56)[nH]4)c3)[nH]c2c1
InChIKey: LQXJWGPGXHISOC-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.42, ALogP 6.81, HBA 3, HBD 3, PSA 82.38, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FAAZTHVEPPRZQA-AIDMMIJQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 619.85, ALogP 7.21, HBA 4, HBD 4, PSA 134.51, QED 0.22
Compound (SMILES): CC(CNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1N)C(=O)O
InChIKey: FBFLDVXVHNHLAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 3335 nM (pChEMBL 5.480000019073486)
Descriptors: MW 417.37, ALogP 2.68, HBA 6, HBD 4, PSA 134.65, QED 0.45
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCOP(N)(=O)N(CCCl)CCCl
InChIKey: AWXKATNXTVAFSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 607.27, ALogP 5.78, HBA 7, HBD 2, PSA 111.83, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCCCNc1ccc2c(c1)CN(S(=O)(=O)c1ccc(O)cc1O)C2
InChIKey: PJWMUULUJXXTAX-KRWDZBQOSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.54, ALogP -0.08, HBA 8, HBD 6, PSA 188.08, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: YBQPTPBTTDQLMD-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.41, ALogP 1.09, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1.Cl
InChIKey: QFUDEYSYQTZIBR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 377.45, ALogP 2, HBA 7, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: AXVVPPMDUMSZMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 557.85, ALogP 7.1, HBA 4, HBD 1, PSA 69.72, QED 0.16
Compound (SMILES): CN(c1ncnc2c(-c3ccc(C(=O)NOCc4ccccc4)cc3)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: JIGJYALPBATMDQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 573.72, ALogP 6.06, HBA 8, HBD 1, PSA 96.89, QED 0.27
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1cnc[nH]1
InChIKey: PZFGJJSDAMTYRU-IISPMBILSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.4, ALogP 2.37, HBA 4, HBD 4, PSA 107.11, QED 0.51
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CUESUYYCNBCHJO-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 465.35
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: YTPXYIVSJNRZCQ-VLGXOXMCSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 825.01, ALogP 1.84, HBA 8, HBD 8, PSA 244.94, QED 0.06
Compound (SMILES): CNCCN1CCC(NCc2cccc(OC(F)(F)F)c2)CC1
InChIKey: ZNBKLHMBCOAKBM-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 331.38, ALogP 2.36, HBA 4, HBD 2, PSA 36.53, QED 0.8