lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-ISKFKSNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): O=c1ccn(CCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: FFJOPHQHIVRWNN-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase F46A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.51, ALogP 3.51, HBA 4, HBD 2, PSA 66.89, QED 0.34
Compound (SMILES): CC(Nc1[nH]c2ccc(O)cc2c1C#N)c1ccccc1
InChIKey: YUUDORNXNYABGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A-23187-stimulated PNML
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.33, ALogP 3.92, HBA 3, HBD 3, PSA 71.84, QED 0.68
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)nc2c1=O
InChIKey: MQFLPQUECNRXNT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 439.5, ALogP 1.97, HBA 6, HBD 3, PSA 129.71, QED 0.41
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-UPVQGACJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIKey: UJBRKEMHKNOCKI-AOYPEHQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.53, ALogP 5.64, HBA 2, HBD 2, PSA 37.05, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: QSDNRPCVPAZXSX-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.42, ALogP 3.69, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: RTRAJNFJVAMWRW-QFIPXVFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.67, ALogP 0.34, HBA 7, HBD 6, PSA 197.49, QED 0.18
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CN)CC2)c(C(C)C)c1
InChIKey: VOGZXZRPMAOGPW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 598.81, ALogP 2.86, HBA 6, HBD 4, PSA 162.68, QED 0.23
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: CPIYDJBFUUZJPG-LJAQVGFWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 668.91, ALogP 2.95, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)CCN)CC2)c(C(C)C)c1
InChIKey: ILZXXPBHWISQSX-LJAQVGFWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 626.87, ALogP 3.64, HBA 6, HBD 4, PSA 162.68, QED 0.21
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)CC1
InChIKey: MWSPRZRMYFBDLK-NDEPHWFRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 628.76, ALogP 1.71, HBA 6, HBD 6, PSA 198.56, QED 0.09
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2c1=O
InChIKey: UZYVMMMONZXOCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 453.52, ALogP 2.01, HBA 6, HBD 3, PSA 129.71, QED 0.38
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIKey: UJBRKEMHKNOCKI-AHWVRZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 396.53, ALogP 5.64, HBA 2, HBD 2, PSA 37.05, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-ISKFKSNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCN)CC2)c1
InChIKey: FPBMUTVWKLSSHT-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 557.72, ALogP 1.13, HBA 7, HBD 6, PSA 197.49, QED 0.16
Compound (SMILES): COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cc3C2)cc1.[Na+]
InChIKey: VJIDJIHPACCJGS-CZLOGHIXSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 440.55, ALogP 3.54, HBA 6, HBD 1, PSA 70.08, QED 0.57
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCCc2ccccc21
InChIKey: NVONLYUUKCINFL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.51, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: DQJNUZLNTOXAIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 516.56, ALogP 5.83, HBA 5, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4ccccc4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: KFYBVRFVPSMIAT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 522.52, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1
InChIKey: LGWFAAILRNJWJB-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: CTNVRGOKCPAVEY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to tPA
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 502.58, ALogP 4.71, HBA 8, HBD 0, PSA 88.97, QED 0.33
Compound (SMILES): CCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: HFNAATWAYMXXOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 488.51, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: XAUCDVVKKLLZOA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 486.49, ALogP 4.8, HBA 5, HBD 2, PSA 92.43, QED 0.54
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1
InChIKey: IPKZCLGGYKRDES-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from alpha-7 nACh receptor in human IMR32 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIKey: KXRDIOFRBCTDOP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.47, ALogP 4.37, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: CCPDVJVWPABVLL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 393.38, ALogP -1.01, HBA 8, HBD 3, PSA 156.15, QED 0.5
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: QNVMARIKSCEIAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.48, ALogP 4.8, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCOc2ccccc21
InChIKey: ODORCXXMUXNBOZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 476.45, ALogP 4.25, HBA 6, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: FBPWULIEFJXVSR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 488.51, ALogP 5.05, HBA 5, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): CCCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: JTDWYOADUDFXCS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 502.53, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2c([N+](=O)[O-])cccc21
InChIKey: QPIVWEONKJJPRQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1
InChIKey: AFLJKKMTBWNZFE-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 286.4, ALogP 2.73, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2cc([N+](=O)[O-])ccc21
InChIKey: YEKRNFSCNXCMCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
InChIKey: CXDMUUBLDHSHNL-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): C1CNCCN1
InChIKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 86.14, ALogP -0.82, HBA 2, HBD 2, PSA 24.06, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: YJVFQVDWQUJXRE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 520.59, ALogP 3.94, HBA 8, HBD 1, PSA 108.27, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KSDNMEGNCSHTNC-MZUDAGKNSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1634.84
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZTPZPGGQKAOPSL-ULRAUGTQSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1648.87
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21
InChIKey: OWAUSXIFTVKJHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
InChIKey: YNAITOPHNFDVOT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to tPA
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 538.58, ALogP 4.08, HBA 8, HBD 1, PSA 108.27, QED 0.33
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: BMVXBVREUULMTM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.45, ALogP 4.41, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): CCC[C@H](CC1(C(=O)Nc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: FEIWTOVFMGPLGF-LLVKDONJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.43, ALogP 3.24, HBA 5, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): CCC[C@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-LLVKDONJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of rat NEP
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(Cl)cccc43)C(F)(F)F)cc12
InChIKey: AFAYAMYPKWRICU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.87, ALogP 4.89, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: BJCKKLXERBMNHP-MOSHPQCFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3Br)cc2)c(COCc2ccccc2)n1
InChIKey: UXTOJBWHLPSCPP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 524.44, ALogP 5.03, HBA 7, HBD 3, PSA 116.15, QED 0.3
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1
InChIKey: SCKYRAXSEDYPSA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(F)cccc43)C(F)(F)F)cc12
InChIKey: MDYXACRXKZSUBD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(N)cccc43)C(F)(F)F)cc12
InChIKey: PLZSQYPZYXBNFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.44, ALogP 3.82, HBA 6, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: CQMPFWNJLTXKTD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 439.52, ALogP 4.21, HBA 6, HBD 3, PSA 116.15, QED 0.38
Compound (SMILES): N[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChIKey: FXEUKVKGTKDDIQ-VHSXEESVSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of Temocaprilat uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 473.42, ALogP -0.53, HBA 10, HBD 5, PSA 245.1, QED 0.14
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3ccccc32)CC1
InChIKey: FSRSEANZUZHDHK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)C3CC3)cc2)c(COCc2ccccc2)n1
InChIKey: ATKRWWYTIGCNEA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 389.46, ALogP 3.37, HBA 6, HBD 3, PSA 116.15, QED 0.57
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)C3CCCC3)cc2)c(COCc2ccccc2)n1
InChIKey: ULACJMAZFIEDES-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.51, ALogP 4.15, HBA 6, HBD 3, PSA 116.15, QED 0.53
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21
InChIKey: ONXIXHMYSNAGEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 516.55, ALogP 2.33, HBA 7, HBD 2, PSA 129.02, QED 0.51
Compound (SMILES): Cc1cccc2c1CCCC2CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: NGYTUHRRJCITEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 460.45, ALogP 4.55, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O
InChIKey: XAOMYCGKOHNYJF-WGOQTCKBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.55, ALogP 3.91, HBA 10, HBD 3, PSA 134.09, QED 0.27
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21
InChIKey: HQEUNYHHPDEVEG-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.16, ALogP 3.95, HBA 3, HBD 2, PSA 65.45, QED 0.7
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccccc12
InChIKey: HYMACPDEJIEMST-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(C1CCCC1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: VLHZQLDSBFPCII-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.63, ALogP 4.33, HBA 8, HBD 2, PSA 129.78, QED 0.41
Compound (SMILES): Cn1c(O)c(C2=Nc3ccccc3C2=O)c2cccc(Br)c21
InChIKey: JIMBVEMVHPOOIA-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.19, ALogP 3.96, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
Target: Deoxyuridine triphosphatase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DI50
Assay: Inhibition of Trypanosoma cruzi dUTPase at 1 mM
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 308.18, ALogP -1.71, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CC(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: PKXRAZXSGIAQRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.53, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.47
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: WJXSYOTZHCLCSU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 500.52, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: OJVARHYUTXXZJR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.61, ALogP 4.34, HBA 8, HBD 2, PSA 129.78, QED 0.36
Compound (SMILES): CCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: WRLJDWUKTUNXCU-GOSISDBHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.49, ALogP 3.08, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): CCC[C@@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-NSHDSACASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C(C)(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: IRSUPDYKRXRIPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 502.53, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@]3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: YSPWEELHUIIWRT-KAYWLYCHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 514.54, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.46
Compound (SMILES): CCC[C@@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: WRLJDWUKTUNXCU-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 373.49, ALogP 3.08, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCNC(=O)/C(=N\O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O
InChIKey: UXXAEQAYQWEARL-ATXSJROWSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ry1R/FKBP12 receptor complex in rabbit sarcoplasmic reticulum
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1019.13
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: UBPAEOZKMWKAHS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 528.57, ALogP 5.97, HBA 5, HBD 2, PSA 92.43, QED 0.43
Compound (SMILES): OB1OCc2ccccc21
InChIKey: XOQABDOICLHPIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5690 nM (pChEMBL 5.25)
Descriptors: MW 133.94
Compound (SMILES): OB1OCc2cc(F)ccc21
InChIKey: LFQDNHWZDQTITF-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase assessed as tRNA amino-acylation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 151.93
Compound (SMILES): CCCN(CCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UTWODMYAWGDPAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.47, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCNC4)C(=O)N12.[Na+]
InChIKey: KPLQWZHWLPLTOU-WBFSQFMTSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: VSVUJKJXMNJRFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.55, ALogP 4.48, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: ZVUBOJJCNXGQFS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.57, ALogP 4.87, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-ZWDYZTTJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-BOYZONONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-ZELYBYEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-LAJGZZDBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-JTOATLMJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-JDIHBLRXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-HXWWAPRJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-VHBSPPJTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccccc2)oc2ccccc12
InChIKey: CAKKGEJFZFTSEV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.58
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: QRPSGPSYOIPDIF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 347.33, ALogP 3.61, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): CCCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: AWTICCZHEMZKBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.52, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.48
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: TWAQVUKMYNLEQM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.48, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCO4)C(=O)N12.[Na+]
InChIKey: DUZDUHWRVNZELT-VTYRZHMASA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 305.32, ALogP 0.89, HBA 6, HBD 1, PSA 84.66, QED 0.65
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CSCC4)C(=O)N12.[Na+]
InChIKey: HHGFWQVGBHTXHX-COUKRICUSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: KZXIQLJNAIYPLZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.63, ALogP 5.65, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CN1C2CCC1C1COC(=O)Cc3ccc(cc3)CC(=O)Nc3ccc(cc3)C1C2
InChIKey: MTTQVAJJGOFFBH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.51, ALogP 3.53, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-WXIAYYLYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): O=c1c(Cn2ccnc2)c(-c2ccc(Br)cc2)oc2ccccc12
InChIKey: VPZRWXUJDQPWSY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.23, ALogP 4.47, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NCC(CCCN=C(N)N)NC(=O)CNC(=O)C(CNCCN)CNCCN)C(C)(C)C)C(=O)O
InChIKey: GDXILVHURHRHQL-DTKPYEPFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-NT from human NTS1R expressed in HT29 cells
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1046.33
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: LLOLAUBGIFBYRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.53, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.47
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: ZLUKFUCCMBNVOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 453.53, ALogP 4.73, HBA 3, HBD 2, PSA 71.35, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(N)=O)C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: HZUIVSBKZLYWMW-ODJGMTLASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1133.33
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(N)=O)C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: HZUIVSBKZLYWMW-VNSWYONZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst3
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1133.33
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC(N)=O)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: JJFIHJLYGXBAFI-ZWPYVRRPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst3
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1163.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: XNCLQDHGWMNJRY-XJVQTVDVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 784.96, ALogP -0.31, HBA 11, HBD 10, PSA 270.86, QED 0.09
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CNCC4)C(=O)N12.[Na+]
InChIKey: UGTMAFLDASQVJU-COUKRICUSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 304.33, ALogP 0.21, HBA 6, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)COCC4)C(=O)N12.[Na+]
InChIKey: RFSWVJXWZXQOSW-COUKRICUSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of Bacteroides fragilis CcrA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 305.32, ALogP 0.64, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): CN1C2CCC1C1COC(=O)CCC(=O)CCC(=O)Nc3ccc(cc3)C1C2
InChIKey: QLJHRHJFUIHEAT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.48, ALogP 2.88, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CN1C2CCC1C1COC(=O)CCSCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: LXDSBNMMECZLMT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.53, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2Cn2ccnc2)cc1
InChIKey: GMZSVBKZQWIFKJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.36, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): CCOc1nc(C(=O)NC)cc(N)c1C#N
InChIKey: ZJEWMDXOXBQHAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 220.23, ALogP 0.29, HBA 5, HBD 2, PSA 101.03, QED 0.76
Compound (SMILES): CN1C2CCC1C1COC(=O)CCC3(CCC(=O)Nc4ccc(cc4)C1C2)c1ccccc1-c1ccccc13
InChIKey: IOLBHHBTJKDZMF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 520.67, ALogP 6.28, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): CO/N=C1\C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIKey: DLJNVUXERDSYFS-HKWRFOASSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.31, ALogP 3.36, HBA 4, HBD 2, PSA 69.97, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O
InChIKey: KXPKJVIQPPHENQ-IHZBLBIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 710.84, ALogP 0.35, HBA 7, HBD 8, PSA 238.58, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: FRLGHEFWPNKBDQ-VWPRMMSESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 681.8, ALogP 0.91, HBA 7, HBD 6, PSA 209.92, QED 0.06
Compound (SMILES): NC(N)=NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: DNDWQJKQEQLRTQ-GOGZTAQTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 639.76, ALogP 0.74, HBA 7, HBD 6, PSA 206.84, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: VZGJDZXPTNTGFA-AOJHZZQJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 707.83, ALogP 1.9, HBA 7, HBD 6, PSA 201.47, QED 0.06
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: XJNKMZCGJSOFTK-KMKAFXEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 661.81, ALogP 2.37, HBA 6, HBD 6, PSA 161.67, QED 0.08
Compound (SMILES): CN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: YSOCJLRWGGPWKP-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 399.44, ALogP 3.41, HBA 3, HBD 2, PSA 71.35, QED 0.67
Compound (SMILES): Cn1c(O)c(-c2[nH]c3ccccc3c2N=O)c2cccc(Br)c21
InChIKey: RQGLDKGZSNDMAT-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 5.19, HBA 4, HBD 2, PSA 70.38, QED 0.48
Compound (SMILES): CCOc1nc(C(=O)NCc2ccccc2)cc(N)c1C#N
InChIKey: OIJDKSLOXVWFRV-UHFFFAOYSA-N
Target: Small ribosomal subunit protein eS27 (SINGLE PROTEIN), Homo sapiens
UniProt: P42677
Assay: Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 296.33, ALogP 1.86, HBA 5, HBD 2, PSA 101.03, QED 0.88