lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: JEDSQOLKNJLVRX-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta1
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 324.46, ALogP 6.34, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
InChIKey: HSAOETBFVAWNRP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.42, ALogP 4.15, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): CN(C(=O)[C@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PWERZIHXAWNERU-QKNQBKEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.46, ALogP 2.26, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WRSIYIWYCULGFM-KBXRYBNXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) fibrillization (unknown origin) incubated with agitation for 1 min every hr measured over 80 hrs by thioflavin-T assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 398.42, ALogP 1.86, HBA 6, HBD 6, PSA 139.12, QED 0.23
Compound (SMILES): CN(C(=O)C1CCc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YBAZUMJZTZPERU-ZOAFEQKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.6, ALogP 2.02, HBA 6, HBD 2, PSA 99.18, QED 0.64
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PWERZIHXAWNERU-ZVDOUQERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.46, ALogP 2.26, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): CN(C(=O)[C@H]1CCc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WOIKPFROCVLXKE-TUNNFDKTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity at delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.49, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CCCCCCCN(CCCCCNc1ccc(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F
InChIKey: LVXRNPYYYWSPQE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 509.65, ALogP 7.51, HBA 4, HBD 2, PSA 70.15, QED 0.21
Compound (SMILES): CN(C(=O)c1cc2ccccc2o1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OBAUTCBNHLMCFH-RBUKOAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.45, ALogP 3.31, HBA 4, HBD 1, PSA 56.92, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: OOESVMPMXGNEHV-ZOAFEQKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.51, ALogP 2.21, HBA 5, HBD 2, PSA 82.11, QED 0.74
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: VMJRNRWFFHGSDM-TUNNFDKTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity at delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.51, ALogP 2.43, HBA 6, HBD 2, PSA 91.34, QED 0.72
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): COC(=O)NCc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: PNDTYSVYFUUGGI-ZDXQCDESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.57, ALogP 2.5, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): COC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(N)=O)C1
InChIKey: PGEIIWZORYQALB-JSGCOSHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.87, ALogP 2.59, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CN(C(=O)[C@@H]1CCc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WOIKPFROCVLXKE-VWPQPMDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.49, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: UZNYQBPYWSEMLM-JCVDRHSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.54, ALogP 2.6, HBA 5, HBD 2, PSA 82.11, QED 0.73
Compound (SMILES): O=C1C(=O)C(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: JUVPWBCCVAWDJF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.24, ALogP 1.39, HBA 7, HBD 4, PSA 124.29, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC[C@H]4CC[C@H](C(=O)NCCN5C6CCC5[C@@H](C(=O)OC)[C@@H](c5ccc(Cl)c(Cl)c5)C6)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: NYBAGOILAMMUMR-NCHKHCDFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]dopamine from human NET expressed in COS7 cells
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1037.14
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(C(=O)O)c(NC(=O)Cc2ccccc2)cc1C(=O)O
InChIKey: OJVKDQBWFVOYFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.43, ALogP 3.45, HBA 4, HBD 4, PSA 132.8, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccccc1
InChIKey: WXVLIIDDWFGYCV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)C1
InChIKey: JAVIIUAYGNOEAR-NRZUKODWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human ERbeta by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.59, ALogP 5.97, HBA 3, HBD 1, PSA 32.7, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: KHLLDLLKRUGXCV-FHRQCFKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(C)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O
InChIKey: CHKFIUAMEUVMNR-FHRQCFKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)N(C)C
InChIKey: WQLMNYRHCQXDKA-QYXCYUBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 873.15, ALogP 5.68, HBA 8, HBD 4, PSA 145.76, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@H](Cc2c(C)cc(O)cc2C)N(C)C)nc1C)N(C)C
InChIKey: GDJAYRWKBABTAT-VRNAFJHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 981.25, ALogP 5.49, HBA 11, HBD 5, PSA 191.77, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: QSLVDGURDXVNRV-OYVXWBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 925.14, ALogP 4.28, HBA 11, HBD 7, PSA 237.33, QED 0.07
Compound (SMILES): O=C(N/N=C/c1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1
InChIKey: GNITWRJZRGPYKV-ASIDMNOUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 434.41, ALogP 2.04, HBA 8, HBD 6, PSA 163.84, QED 0.26
Compound (SMILES): CCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: VRGQQLFRUKMDSW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 4.78, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: ROJCBWVSXWIGAL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.38, ALogP 5.17, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: XVROSBHWACAQRL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C1C(=O)C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: OMXQTMJPGOSGPN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 318.24, ALogP 1.1, HBA 8, HBD 5, PSA 144.52, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccccc1
InChIKey: FGTYTUFKXYPTML-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.23, ALogP 2.62, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCCN1CCCc2cc3c(cc21)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C3.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OOXDSSIGOMBXFF-WKIMUTGTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]dopamine from human NET expressed in COS7 cells
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 730.8, ALogP 7.34, HBA 5, HBD 1, PSA 64.89, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: JSRJJBASKHLXAZ-YZNAZWRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 788.99, ALogP 3.69, HBA 8, HBD 6, PSA 191.32, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VJIXEMXKNBJTQB-GCGBLBKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 817.04, ALogP 4.47, HBA 8, HBD 6, PSA 191.32, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: WGSCXEFFOVZNEM-QCSGVJIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 873.15, ALogP 6.03, HBA 8, HBD 6, PSA 191.32, QED 0.06
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: ACGXEHCYMVMMDU-ZPVUCFGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.6, ALogP 1.55, HBA 6, HBD 2, PSA 99.18, QED 0.63
Compound (SMILES): CC(=O)c1cc(C(=O)CC(=O)Nc2cccc([N+](=O)[O-])c2)sc1Nc1ccccc1
InChIKey: NWNIGFGHZZHXHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 423.45, ALogP 4.81, HBA 7, HBD 2, PSA 118.41, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(O)c(-c2nc3ccccc3o2)c1
InChIKey: BDDJHJDPKGAPPZ-SDNWHVSQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 467.44, ALogP 6.02, HBA 7, HBD 2, PSA 131.64, QED 0.14
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccc3ccccc23)c(C(=O)O)cc1NC(=O)c1cccc2ccccc12
InChIKey: RTHKSIIZTFOIHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 504.5, ALogP 5.89, HBA 4, HBD 4, PSA 132.8, QED 0.23
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: CFVDZEBIIWCJDD-JBRSBNLGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.65, ALogP 2.8, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): CN(C(=O)[C@@H]1Cc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YQHGOBDJEDJFJK-VWPQPMDRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.57, ALogP 1.63, HBA 6, HBD 2, PSA 99.18, QED 0.65
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1)c1cccnc1
InChIKey: WIHRFNNSKIZHAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.78, ALogP 4.5, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): COc1ccc2oc(=O)c(-c3csc(N/N=C/c4ccccc4O)n3)cc2c1
InChIKey: BQVFYZWGZFNSDT-UFFVCSGVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.42, ALogP 4.08, HBA 8, HBD 2, PSA 96.95, QED 0.3
Compound (SMILES): Oc1ccccc1/C=N/CC(O)C/N=C/c1ccccc1O
InChIKey: STCBWDOQWRPRIX-VNIJRHKQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 298.34, ALogP 2, HBA 5, HBD 3, PSA 85.41, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCc3c[nH]cn3)C2c2ccc(Cl)cc2)cc1
InChIKey: KBKXYGUBPZCSRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 435.91, ALogP 4.58, HBA 4, HBD 2, PSA 86.29, QED 0.53
Compound (SMILES): CN(C(=O)[C@H]1Cc2cccc(NS(C)(=O)=O)c2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YAPVIJGWCDQIJZ-CEWLAPEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.57, ALogP 1.63, HBA 6, HBD 2, PSA 99.18, QED 0.65
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(CC(=O)Nc3ccc(Cl)c(Cl)c3)S2)ccc1O
InChIKey: JYCWUBDPYPQYMF-LSFURLLWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 467.33, ALogP 3.66, HBA 7, HBD 3, PSA 112.38, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2sc3ccccc3c2O)cc1
InChIKey: IAIRLBZSWWLGAA-OEAKJJBVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 422.53, ALogP 5.47, HBA 5, HBD 2, PSA 78.76, QED 0.42
Compound (SMILES): CNC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1
InChIKey: NITXIOJXVVTKIJ-GOSISDBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human ERbeta by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 473.59, ALogP 5.93, HBA 6, HBD 2, PSA 70, QED 0.33
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIKey: CFSMKZOUJMPSNE-DHRITJCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 495.4, ALogP 4.8, HBA 6, HBD 2, PSA 79.51, QED 0.22
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(C)(=O)=O)cc1Cl
InChIKey: LFHYLQNJGCXPME-FSJBWODESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 461.93, ALogP 3.12, HBA 6, HBD 2, PSA 108.3, QED 0.41
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]4C5CCC(C[C@@H]4c4ccc(Cl)c(Cl)c4)N5C)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YTXXRXPLJHCYAH-NUUPQPAYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]dopamine from human NET expressed in COS7 cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)c1cc(C(=O)CC(=O)Nc2ccccc2)sc1Nc1ccccc1
InChIKey: MEAMAVADGAQWCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 4.91, HBA 5, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): CCSc1nnc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)s1
InChIKey: GMWVRNOUXHNKPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 439.47, ALogP 3.38, HBA 8, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: REJKALRSHUBPIT-CSKARUKUSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: Inhibitory activity against Bacillus subtilis AcpS by HTRF assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.2, ALogP 4.73, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: NMVOUGNPVVJWHF-UHFFFAOYSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: Inhibitory activity against Bacillus subtilis AcpS by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.77, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: CFVDZEBIIWCJDD-ARNLJNQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.65, ALogP 2.8, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): CCOC(=O)CCc1cc(C(=O)OCC)c(CCC(=O)OCC)cc1C(=O)OCC
InChIKey: NTRSLKIMHCXYPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 422.47, ALogP 3.03, HBA 8, HBD 0, PSA 105.2, QED 0.37
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: XZRGUHIHGOBYTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 2.73, HBA 7, HBD 1, PSA 124.84, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1nc[nH]c1C(=O)O
InChIKey: ZXRRAYIICGSFOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.22, ALogP 3.35, HBA 4, HBD 3, PSA 112.15, QED 0.55
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: KCOKHHAGIKJJBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 389.39, ALogP 2.05, HBA 5, HBD 3, PSA 142.4, QED 0.42
Compound (SMILES): CN(C(=O)[C@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: DRIJKZBDCJQFOM-WMTXJRDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.62, ALogP 1.7, HBA 6, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CN(C(=O)[C@@H]1CCc2cc(CNS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: DRIJKZBDCJQFOM-ZDXQCDESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.62, ALogP 1.7, HBA 6, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: VVHHYOKLNYKAAP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 501.68, ALogP 4.35, HBA 5, HBD 2, PSA 88.47, QED 0.57
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: AZNDDHOZPWLFFK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.63, ALogP 2.02, HBA 6, HBD 3, PSA 131.4, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: XVRURULUPCATMB-NWHDYCPWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 490.36, ALogP 4.63, HBA 4, HBD 3, PSA 90.79, QED 0.2
Compound (SMILES): O=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: MBWQUPFKQGKMRF-YZNTWZAZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 454.46, ALogP 5.65, HBA 4, HBD 3, PSA 106.91, QED 0.2
Compound (SMILES): CN(C(=O)[C@@H]1Cc2cccc(NS(C)(=O)=O)c2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YAPVIJGWCDQIJZ-TYPHKJRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.57, ALogP 1.63, HBA 6, HBD 2, PSA 99.18, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: BCTLSZQHWJZWPH-RUYIAYPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.57, ALogP 1.16, HBA 6, HBD 2, PSA 99.18, QED 0.64
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(C4(F)CCNCC4)cc3)cc2)CCCCC1
InChIKey: YWFBKMXYOUWUFR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.57, ALogP 3.97, HBA 4, HBD 3, PSA 94.02, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccco1)C(=O)c1ccc(C)cc1
InChIKey: GAMGBYHYXMVMEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 488.57, ALogP 5.54, HBA 7, HBD 2, PSA 97.64, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: OWTOMAYMZDSJHX-LFYBBSHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 366.8, ALogP 4.84, HBA 3, HBD 2, PSA 71.34, QED 0.63
Compound (SMILES): CCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: BVBTVBVHIQDKKW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 4.39, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: LUHWSRYUHCKNDP-JBRSBNLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.65, ALogP 2.09, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): C[C@@H](COc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)N1CCCC1
InChIKey: UQRWUYACRDDBAE-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human ERbeta by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 473.59, ALogP 6.07, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CSC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: GWLCCOWVBUEMSV-UHFFFAOYSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: Inhibitory activity against Bacillus subtilis AcpS by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.28, ALogP 4.6, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CC[C@@H](C)C3)cc2)c2ccc(O)cc12
InChIKey: JGIGPQNAVZRGNQ-HXUWFJFHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human ERbeta by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 456.59, ALogP 5.8, HBA 5, HBD 2, PSA 57.86, QED 0.37
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)c1cccc2c1-c1ccccc1C2=O
InChIKey: YRIPLNTYNKZTIC-UHFFFAOYSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: Inhibitory activity against Bacillus subtilis AcpS by HTRF assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.78, ALogP 4.5, HBA 3, HBD 2, PSA 83.47, QED 0.55
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]dopamine from human NET expressed in COS7 cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1011.1
Compound (SMILES): O=C(CSc1nc(O)cc(CSc2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1Cl
InChIKey: QBKJLFDYXLSBRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 486.83, ALogP 6.17, HBA 6, HBD 2, PSA 75.11, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at rat CCR1 in CHO-K1 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): COC(=O)NCc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: PNDTYSVYFUUGGI-WMTXJRDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.57, ALogP 2.5, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): CN(C)c1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1
InChIKey: CIKGBCAQPJZAOZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.42, ALogP 1.83, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): CN(C)c1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1
InChIKey: SKRZAIKACITCOZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.51, ALogP 3.49, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): O=C(/C=C(\O)c1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIKey: BUCFALJOQKQOFN-BYDYWQTQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.66, ALogP 5.07, HBA 5, HBD 3, PSA 115.11, QED 0.22
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc2ccccc12
InChIKey: FPPUKUDOEJNHFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.4, ALogP 5.61, HBA 4, HBD 2, PSA 75.36, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-]
InChIKey: MSQMFMPDFFNQDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.37, ALogP 4.37, HBA 7, HBD 2, PSA 127.73, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: JTIFBCHFPVQSEH-UNMGZEBXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 681.63, ALogP 3.8, HBA 7, HBD 5, PSA 140.23, QED 0.19
Compound (SMILES): CC(=O)c1cc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)sc1Nc1ccccc1
InChIKey: GOXHREUMAKFLNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.45, ALogP 4.81, HBA 7, HBD 2, PSA 118.41, QED 0.23
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: LUHWSRYUHCKNDP-ARNLJNQMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 501.65, ALogP 2.09, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccco2)cc1OC
InChIKey: YLSYTGVOZKCHTD-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.38, ALogP 1.5, HBA 6, HBD 2, PSA 102.16, QED 0.4
Compound (SMILES): CC(C)NC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-RDJZCZTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-HOCLYGCPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-HKUYNNGSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NCc2ccccc2)C1
InChIKey: LAZPRLXGVMZIOA-FPOVZHCZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 402.99, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: OEXAWCHLCMEBEH-ZOAFEQKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.54, ALogP 2.82, HBA 6, HBD 2, PSA 91.34, QED 0.7
Compound (SMILES): CN(C(=O)C1CCc2cc(S(N)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: FNETXDSKTUEDMJ-RUYIAYPLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.57, ALogP 1.29, HBA 6, HBD 2, PSA 113.17, QED 0.67
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NCCc2ccccc2)C1
InChIKey: SRRVLPVASMWVKI-UNMCSNQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.02, ALogP 4.47, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)OCCSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-RDJZCZTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OC[C@H](C)N3CCCC3)cc2)c2ccc(O)cc12
InChIKey: UXVJUMKPIQCRPX-FQEVSTJZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human ERbeta by scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 456.59, ALogP 5.94, HBA 5, HBD 2, PSA 57.86, QED 0.36
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: XSDFQERHLPEHEB-UNMGZEBXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 602.73, ALogP 3.04, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: XSDFQERHLPEHEB-MNFIMQGSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 602.73, ALogP 3.04, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: VMJRNRWFFHGSDM-VWPQPMDRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 439.51, ALogP 2.43, HBA 6, HBD 2, PSA 91.34, QED 0.72
Compound (SMILES): CN(C(=O)[C@H]1Cc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YQHGOBDJEDJFJK-TUNNFDKTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against CYP2D6
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 459.57, ALogP 1.63, HBA 6, HBD 2, PSA 99.18, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1
InChIKey: IEMWVIHJZPIGLR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.49, ALogP 4.08, HBA 5, HBD 2, PSA 108.02, QED 0.58
Compound (SMILES): CC([18F])C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QPOSPHNNBYIFHO-VNRZBHCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 354.47, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COCC1(N(C(=O)C(C)[18F])c2ccccc2)CCN(CCc2cccs2)CC1
InChIKey: JSQPDFXSOMVVSP-VNRZBHCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 404.55, ALogP 4.16, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc2C1=O
InChIKey: ZQDAIIUFJKGWON-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21
InChIKey: HLQVEUCDTUXVLS-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 401.44, ALogP 1.47, HBA 6, HBD 0, PSA 96.88, QED 0.7
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: IZQMNYSMAWSYDA-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 523.64, ALogP 3.77, HBA 7, HBD 0, PSA 96.88, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl
InChIKey: GRXAAIBPDTYJKW-BJMVGYQFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at rat CCR1 in CHO-K1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.96, ALogP 4.33, HBA 4, HBD 1, PSA 61.88, QED 0.64