lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: COFRSTRKYJRGFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.59, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c3scnc3c2)cc1
InChIKey: JATWXQHZWWVKEE-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.39, ALogP 3.31, HBA 6, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: GKCVNAHJIZRKPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 430.6, ALogP 4.43, HBA 4, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12
InChIKey: ZJZSQGDOCUHCCW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(CNc5ccc(Cl)cc5Cl)c4s3)cc2)CC1
InChIKey: LELGPHWFJKFZJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 522.51, ALogP 6.5, HBA 6, HBD 1, PSA 55.19, QED 0.31
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc4nc(O)c(=O)[nH]c4c3)oc2c1OC
InChIKey: XRYONRLVPGGMNF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 366.33, ALogP 2.42, HBA 7, HBD 2, PSA 114.65, QED 0.57
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)c(S(=O)(=O)O)c3)sc2c1
InChIKey: OINIYAOVPXPWNV-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 439.52, ALogP 4.35, HBA 6, HBD 3, PSA 122.38, QED 0.32
Compound (SMILES): Cc1cccc2sc3nc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cn3c12.[Na+]
InChIKey: AAJNAPQWOPAZAE-BUROSNQKSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.43, ALogP 3.08, HBA 6, HBD 1, PSA 74.91, QED 0.55
Compound (SMILES): Cc1nn(CCC#N)cc1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
InChIKey: NRRAGSOHGGPMIW-UVTDQMKNSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.51, ALogP 2.95, HBA 7, HBD 1, PSA 99.22, QED 0.39
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: FMMHCRVDJPIDBV-RGEXLXHISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.64, ALogP 5.45, HBA 7, HBD 1, PSA 75.43, QED 0.25
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cccc(C(=O)N/N=C/c2ccccc2O)n1
InChIKey: KEBDPIKQAMFVSI-FWSOMWAYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.4, ALogP 2.02, HBA 7, HBD 4, PSA 136.27, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cc(Cl)ccc2O)c1
InChIKey: CWXSLFWISHNCJR-RGVLZGJSSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 359.81, ALogP 3.22, HBA 4, HBD 3, PSA 90.79, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)O)cc1Nc1nc(N(C)CC(C)(C)C)nc(N2CCCN(C)CC2)n1
InChIKey: HWYJUFZHCVVPKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.58, ALogP 3.25, HBA 8, HBD 2, PSA 97.72, QED 0.7
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIKey: YUMQBLSWIPRSGU-LSSONSMQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leucocyte elastase
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 686.81, ALogP 5.34, HBA 8, HBD 3, PSA 156.39, QED 0.24
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
InChIKey: ZAUCUBQEDCQPEH-AQTBWJFISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.53, ALogP 4.22, HBA 6, HBD 1, PSA 75.43, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: YHIIYOQGBHJAFL-WQRHYEAKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(-n2cnnn2)cc1
InChIKey: ZTNUWMUPCOSOKU-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 379.41, ALogP 1.37, HBA 10, HBD 1, PSA 116.3, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WUMXZKFGHMFXQP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.51, ALogP 1.89, HBA 4, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: AGUOUOJPSSXTET-BOPFTXTBSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.4, ALogP 6.1, HBA 5, HBD 1, PSA 70.75, QED 0.29
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S
InChIKey: FEMGBXUNOYSLPO-GDNBJRDFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta secretion pre-stimulated with PMA for 24 hrs followed by compound addition and measured after 30 mins by ELISA
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 374.49, ALogP 4.01, HBA 4, HBD 2, PSA 73.4, QED 0.44
Compound (SMILES): O=C(CN1C(=O)/C(=N\NC(=O)c2ccncc2)c2ccccc21)Nc1ccccc1
InChIKey: ZPDPWQKTWXAOSS-QQTULTPQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 399.41, ALogP 2.2, HBA 5, HBD 2, PSA 103.76, QED 0.64
Compound (SMILES): N#CCC(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
InChIKey: YJCKBSBWZYOLAS-NHDPSOOVSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.34, ALogP 2.21, HBA 5, HBD 2, PSA 103.58, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2(NC(=O)OCC(C)C)CCc3cccc(Cl)c3C2)cc1
InChIKey: GSNHVPKMVWPMEI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.03, ALogP 5.43, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)ccc1O
InChIKey: ZIOOTNADEVWEKM-PTNGSMBKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.5, ALogP 3.64, HBA 6, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
InChIKey: BFXVGOWNUZLOQR-KAMYIIQDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.54, HBA 5, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): Oc1ccc(/C=N/CC/N=C/c2ccc(O)cc2O)c(O)c1
InChIKey: PDSKQZLEKGNJRG-BEQMOXJMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 300.31, ALogP 2.05, HBA 6, HBD 4, PSA 105.64, QED 0.5
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: JUQHQGUXCHFPCY-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C/c1cccs1
InChIKey: SHJSOPNXDCAQIL-PVJNQWLSSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 345.38, ALogP 1.15, HBA 6, HBD 2, PSA 89.02, QED 0.63
Compound (SMILES): Cn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: GVXHSKPNQNLBBI-PCYNRASCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 454.57, ALogP 4.1, HBA 5, HBD 2, PSA 57.86, QED 0.63
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIKey: CSIAIHVXCOTWLB-RAXLEYEMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.44, ALogP 3.67, HBA 4, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1Br
InChIKey: LQRCBKVSQCOGDD-UVTDQMKNSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.37, ALogP 4.3, HBA 5, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: OWOZKYHOOFIIBF-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 347.34, ALogP 0.81, HBA 7, HBD 2, PSA 114.16, QED 0.68
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.42, ALogP 1.89, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): CCn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: ZJCRMGAAPIMSFZ-JYBLDVITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 468.6, ALogP 4.58, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): CC(/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O)=C\c1ccccc1
InChIKey: BUGHZIWCNKYWTD-QLKCLSONSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.51, ALogP 4.48, HBA 4, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): CCOP(=O)(CC(=O)NNC(=O)Nc1cccc2ccccc12)OCC
InChIKey: ZYTSAFCKKINQKR-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 379.35, ALogP 3.26, HBA 5, HBD 3, PSA 105.76, QED 0.51
Compound (SMILES): OC[C@H](O)/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1
InChIKey: RHHNGRWEZKGGCN-XWAFYUISSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 357.42, ALogP 1.36, HBA 9, HBD 4, PSA 118.79, QED 0.43
Compound (SMILES): CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)C(C5)[C@]4(O)C3)CCCC2
InChIKey: KMIKXCSNMIPVHA-OZCDKMRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.59, ALogP 3.79, HBA 5, HBD 2, PSA 57.86, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CC4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: AKTDXAZSQRKUBF-JYBLDVITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.63, ALogP 4.18, HBA 5, HBD 2, PSA 57.86, QED 0.7
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2ccccc2)n1
InChIKey: DHQOTGLEUSDURH-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 303.39, ALogP 2.87, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccc(O)cc1O
InChIKey: ZDCAZGXXWAJJEL-VXLYETTFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 353.4, ALogP 2.89, HBA 6, HBD 3, PSA 94.81, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: ZCJXLAJPRZNEBL-OSLYBJCVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 508.66, ALogP 4.82, HBA 5, HBD 2, PSA 57.86, QED 0.53
Compound (SMILES): OC[C@@H](O)/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: ZVIWROLUXGGDNS-BKQORJHRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.4, ALogP 2.11, HBA 9, HBD 5, PSA 127.58, QED 0.3
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)Nc2cccc(O)c2)c1
InChIKey: DAOCXHQUKAUQNJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.41, ALogP 3.15, HBA 5, HBD 4, PSA 115.73, QED 0.54
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CCCCC4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: YBCPRAGWOJKBRH-OSLYBJCVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 514.71, ALogP 5.35, HBA 5, HBD 2, PSA 57.86, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: PSPANKCQVWSVHM-OSLYBJCVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.63, ALogP 5.09, HBA 5, HBD 2, PSA 57.86, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CCc4ccccc4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: UTELNNIXGGIXPC-PJRPWTOZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 522.69, ALogP 5.01, HBA 5, HBD 2, PSA 57.86, QED 0.49
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2C)CCCC4)C[C@@]3(O)C1C5
InChIKey: FITWJUAGQFUQPT-OSHIAZECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.5, ALogP 2.53, HBA 5, HBD 2, PSA 57.86, QED 0.72
Compound (SMILES): NC(=O)c1nc(F)cnc1O
InChIKey: ZCGNOVWYSGBHAU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 157.1, ALogP -0.58, HBA 4, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(C)C(C5)[C@]4(O)C3)CCCC2
InChIKey: JILRUXVVISWBOM-DYZJZLFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 406.53, ALogP 3.01, HBA 5, HBD 2, PSA 57.86, QED 0.76
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2Cc2ccccc2)CCCC4)C[C@@]3(O)C1C5
InChIKey: IEAHEBXTBRYCRM-JYBLDVITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 468.6, ALogP 4.04, HBA 5, HBD 2, PSA 57.86, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CC2CCCCC2)CCCC4)C[C@@]3(O)C1C5
InChIKey: XZRPKQLMWUXWPM-JYBLDVITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 474.65, ALogP 4.57, HBA 5, HBD 2, PSA 57.86, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-SHWKFHJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)cc1)N2C
InChIKey: QUSLQENMLDRCTO-SHWKFHJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CCc2ccccc2)CCCC4)C[C@@]3(O)C1C5
InChIKey: LQQGHYQRJMGRFW-XJHIRHBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 482.62, ALogP 4.23, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-SHWKFHJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-SHWKFHJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-SHWKFHJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
InChIKey: XPAPRANZYMZLRH-PGMHBOJBSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.61, ALogP 5.39, HBA 6, HBD 1, PSA 75.43, QED 0.25
Compound (SMILES): Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(O)cc3O)c(Cl)c2)c(O)c1
InChIKey: GGUHDZUILPJSRC-CZGKVYIXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.8, ALogP 4.66, HBA 6, HBD 4, PSA 105.64, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccccc2O)cc1)c1ccccc1O
InChIKey: UWXAKAVHGDTWTR-RNIAWFEPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.41, ALogP 2.63, HBA 6, HBD 4, PSA 123.38, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCN
InChIKey: JKBJCPFUZMWEMK-TXIPYEPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain synaptosomes P2 fraction
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 581.71, ALogP 1.43, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: DUTHHZUJFXVHNS-PIGVCAKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain synaptosomes P2 fraction
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 971.1, ALogP 5.74, HBA 11, HBD 9, PSA 273.86, QED 0.03
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: RFMIKMMOLPNEDG-QVUDESDKSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3ccccc34)C(=O)N12.[Na+]
InChIKey: ICRJCLPRVQCDKT-MBZBDMRWSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.4, ALogP 2.77, HBA 6, HBD 1, PSA 74.91, QED 0.57
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)n1-c1ccccc1
InChIKey: WELSZEIUODNEBT-RGEXLXHISA-N
Target: Homeobox-leucine zipper protein PROTODERMAL FACTOR 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q93V99
Assay: Inhibition of Arabidopsis thaliana expressed-sequence-tagged PDF2 using for-Met-Ala-Ser as substrate preincubated for 10 mins followed by substrate addition in presence of NAD+ and measured after 10 mins by absorbance analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 428.58, ALogP 4.94, HBA 5, HBD 1, PSA 62.54, QED 0.37
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)n1-c1ccc(Br)cc1
InChIKey: MHYVBXUYZFBVKR-UYRXBGFRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.48, ALogP 5.7, HBA 5, HBD 1, PSA 62.54, QED 0.28
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: YKSBUWWJPMTLKP-XDHOZWIPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.4, ALogP 2.51, HBA 6, HBD 2, PSA 108.97, QED 0.42
Compound (SMILES): Oc1cccc(/C=N\c2cccc3c(/N=C/c4cccc(O)c4O)cccc23)c1O
InChIKey: VWUYUSOZBGBSRJ-KGRJIBJCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 398.42, ALogP 5.16, HBA 6, HBD 4, PSA 105.64, QED 0.28
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(F)ccc34)C(=O)N12.[Na+]
InChIKey: HUPHEXATWXVGJT-DEJRPRKJSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.39, ALogP 2.91, HBA 6, HBD 1, PSA 74.91, QED 0.55
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(Cl)ccc34)C(=O)N12.[Na+]
InChIKey: SVACAECNLJKLOK-DEJRPRKJSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.85, ALogP 3.43, HBA 6, HBD 1, PSA 74.91, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
InChIKey: VIZMVONYWAFVSZ-VBKFSLOCSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.99, ALogP 4.68, HBA 6, HBD 1, PSA 75.43, QED 0.36
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)o1
InChIKey: ZZLSMGIQFLTTCF-ZHZULCJRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.6, ALogP 5.29, HBA 7, HBD 1, PSA 88.57, QED 0.25
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(=O)CSc1nc(C)cc(C)n1
InChIKey: YAVBEQLSMFYZLT-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 389.43, ALogP 2.15, HBA 8, HBD 1, PSA 107.48, QED 0.44
Compound (SMILES): O=C(NCc1ccc(/C=c2/sc3n(c2=O)CCN=3)o1)C(=O)Nc1ccccc1
InChIKey: IIMCLZRVLAPXDI-XNTDXEJSSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 396.43, ALogP 0.22, HBA 7, HBD 2, PSA 105.7, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+]
InChIKey: FMUADCKWHCHFKD-BUROSNQKSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.43, ALogP 3.08, HBA 6, HBD 1, PSA 74.91, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+]
InChIKey: NCXKBKBIIBQZIH-OWYPWVCMSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.43, ALogP 2.78, HBA 7, HBD 1, PSA 84.14, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-FGDMXMHKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@H]2CCC(C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-JAAVRUMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccccc3)s2)cc1
InChIKey: ZGLMLPMDTBFJBA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 48380 nM (pChEMBL 4.320000171661377)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Brc1ccc(-c2nnc(Nc3ccccc3)s2)cc1
InChIKey: YUBDYJWAAJSUFQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 40160 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.23, ALogP 4.71, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIKey: GBYLUTDNWQNRBR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 28550 nM (pChEMBL 4.539999961853027)
Descriptors: MW 346.25, ALogP 5.02, HBA 4, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Oc1ccc(Cl)c2cccnc12
InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 179.61, ALogP 2.59, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
InChIKey: GPTXWRGISTZRIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.08, ALogP 3.56, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: FPZLLRFZJZRHSY-HJYUBDRYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): Oc1c(Br)cc(Br)c2cccnc12
InChIKey: ZDASUJMDVPTNTF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.95, ALogP 3.47, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Putative uncharacterized protein atpE (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: Q5TIX5
Assay: Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated ATP synthesis after 60 mins by luminometry
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.52, ALogP 7.13, HBA 4, HBD 1, PSA 45.59, QED 0.22
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: OFVLGDICTFRJMM-WESIUVDSSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GRAKBVBRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DSIACOJIIGFHHZ-NSHDSACASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 445.46, ALogP 1.34, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: LTCOTSRHIWKZTK-NSHDSACASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 463.45, ALogP 1.48, HBA 7, HBD 6, PSA 191.26, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.71, ALogP 2.37, HBA 6, HBD 5, PSA 144.16, QED 0.33
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
InChIKey: DTVBRZFMWHDIOO-NSHDSACASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 479.9, ALogP 1.99, HBA 7, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate synthase (TS)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCc1cc(C(N)=S)ccn1
InChIKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 166.25, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
InChIKey: SRVJKTDHMYAMHA-WUXMJOGZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.3, ALogP 0.81, HBA 3, HBD 3, PSA 79.51, QED 0.41
Compound (SMILES): Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 458.5, ALogP 1.98, HBA 7, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against recombinant Escherichia coli dihydrofolate reductase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.42, ALogP 0.67, HBA 6, HBD 6, PSA 191.26, QED 0.29
Compound (SMILES): COc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: JPXKIPVPEBSPLT-KPKJPENVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 223.3, ALogP 1.25, HBA 3, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIKey: XJSFLOJWULLJQS-NGVXBBESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 828.01, ALogP 3.01, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 440.42, ALogP 0.24, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2)C1
InChIKey: HMWGXCXCANZRTB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 2.62, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COC(=O)N1CCC[C@@H]2C=Cc3cc(Cl)nc(Cl)c3[C@@H]21
InChIKey: DBZAANSLBHGISI-PRHODGIISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 313.18, ALogP 3.93, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): COC(=O)N1CCC[C@@H]2C[C@@H](Sc3ccccc3)c3cc(Cl)nc(Cl)c3[C@@H]21
InChIKey: KWTPYGLAMAYBSJ-CDHAZOANSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 18240 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.37, ALogP 6.15, HBA 4, HBD 0, PSA 42.43, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCc2ccccc2)C1
InChIKey: JMTJDERCCHJQLI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 2.66, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: HIRYXRSGVDWVGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.29, ALogP 3.93, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(CCc1ccccc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: OFIKKUMQKPOBHQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.32, ALogP 4.32, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): N#CC(C#N)=NNc1cccc(Cl)c1
InChIKey: UGTJLJZQQFGTJD-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 204.62, ALogP 2.16, HBA 4, HBD 1, PSA 71.97, QED 0.59
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-RWDRXURGSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1620.69
Compound (SMILES): COC(=O)N1CC[C@@H]2C=Cc3cc(Cl)nc(Cl)c3[C@@H]21
InChIKey: BONCJABJHPDBDR-WRWORJQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 20810 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.16, ALogP 3.54, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Clc1cc2c(c(Cl)n1)[C@@H]1NCC[C@@H]1C[C@H]2Sc1ccccc1
InChIKey: FMAQHSMVAOOHGC-CKUKBARFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 26360 nM (pChEMBL 4.579999923706055)
Descriptors: MW 351.3, ALogP 5.28, HBA 3, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: NWNGSBUSKJXPGS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.39, ALogP 5.72, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: DFZNXCBJEKLXMV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.3, ALogP 3.66, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): O=C(Cc1csc2ccccc12)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: OJILXUXJQHORBV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.38, ALogP 5.14, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Clc1ccc(-c2ccc(CNC3CCN(CC(c4ccccc4)c4ccccc4)C3)o2)cc1
InChIKey: ATGOCSGYJZJMMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.02, ALogP 6.6, HBA 3, HBD 1, PSA 28.41, QED 0.32
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(n2ccnc2)CCC1(C)C
InChIKey: LEOKNFOQHCUMCU-PFLBVIONSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human MCF7 cells assessed ATRA as metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.53, ALogP 5.74, HBA 4, HBD 0, PSA 44.12, QED 0.36