lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2[nH]c(=S)n(CC(C)(C)C)c(=O)c2cc1-c1cnco1
InChIKey: IVGQMXRNGJSDEN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 345.42, ALogP 3.77, HBA 6, HBD 1, PSA 73.05, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: GCVNOOJBZRSWBC-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 615.75, ALogP 4.55, HBA 8, HBD 1, PSA 132.91, QED 0.26
Compound (SMILES): COc1cccc(-c2c(C)n(CCN(C)CCc3ccccn3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: IIYOQMQCYJBONT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.58, ALogP 3.89, HBA 7, HBD 0, PSA 69.36, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1
InChIKey: NXODIUKWAVUFGF-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 539.65, ALogP 2.98, HBA 8, HBD 1, PSA 132.91, QED 0.44
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: DRUZWKULMZFMLK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: The value of binding constant measured against coagulation factor VII
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.6, ALogP 5.03, HBA 5, HBD 4, PSA 109.46, QED 0.17
Compound (SMILES): Cc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: OJTSQWGMSXHCRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 4.66, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): N[C@H](C(=O)N1Cc2ccccc2C1)C1CCCCC1
InChIKey: SUSVSQMWKFICCC-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.36, ALogP 2.44, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)Cc1ccccc1
InChIKey: ABFFFWWNVUNIQI-VVZHRXSXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 66450 nM (pChEMBL 4.179999828338623)
Descriptors: MW 403.57, ALogP 4.35, HBA 4, HBD 1, PSA 39.6, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(C)=O)cc2)cc1
InChIKey: CDSXOABQVPQZGM-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 1779 nM (pChEMBL 5.75)
Descriptors: MW 503.6, ALogP 3.57, HBA 7, HBD 1, PSA 115.84, QED 0.5
Compound (SMILES): CCCNC(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(OC)cc2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: BLZJLLXBXHHRTG-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 72089 nM (pChEMBL 4.139999866485596)
Descriptors: MW 546.67, ALogP 4.14, HBA 7, HBD 2, PSA 127.87, QED 0.39
Compound (SMILES): NC(CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1
InChIKey: ALYDHKYIEHDFLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 1.83, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): Cc1cccc(/C=C/C(O)c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: ABHDIPZJDPNXNR-QUMQEAAQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.36, ALogP 6.73, HBA 3, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): COc1cc2[nH]c(=S)n(CCN3CCOCC3)c(=O)c2cc1-c1cnco1
InChIKey: GZTMWGCKRLBDBG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.45, ALogP 2.05, HBA 8, HBD 1, PSA 85.52, QED 0.67
Compound (SMILES): COc1cc2[nH]c(=O)n(C)c(=O)c2cc1-c1cnco1
InChIKey: BIKOOWVDRGDCAB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 273.25, ALogP 0.89, HBA 6, HBD 1, PSA 90.12, QED 0.75
Compound (SMILES): COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: MVQYJJBKEKHCBP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 291.31, ALogP 4.36, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: XCMMYOKHRXXUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 4.75, HBA 4, HBD 1, PSA 55.49, QED 0.59
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)NCCC[C@H]23
InChIKey: YYWGABLTRMRUIT-OZVIIMIRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 8202 nM (pChEMBL 5.090000152587891)
Descriptors: MW 256.35, ALogP 2.5, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccc(F)cc1
InChIKey: AVHQUWRUVYEDCE-BHJHLDTFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 402.46, ALogP 6.07, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): COc1cccc(-n2c(=O)n(CCN(C)CCc3ccccn3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: ZNPRQFIYELNZSZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 523.54, ALogP 2.07, HBA 9, HBD 0, PSA 91.36, QED 0.32
Compound (SMILES): CCS(=O)(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(OC)cc2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: XLMRWNKVWJYCHU-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 1968 nM (pChEMBL 5.710000038146973)
Descriptors: MW 553.68, ALogP 3.37, HBA 8, HBD 1, PSA 132.91, QED 0.4
Compound (SMILES): CCC(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(OC)cc2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: FXCBZFWKYXJOSC-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 3559 nM (pChEMBL 5.449999809265137)
Descriptors: MW 517.63, ALogP 3.96, HBA 7, HBD 1, PSA 115.84, QED 0.46
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BLQSJTWUUQHVBT-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.55, ALogP 2.43, HBA 5, HBD 1, PSA 93.67, QED 0.68
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4cccnc4)c(F)c3)cc12
InChIKey: WKMCUWKEYQVDLS-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.04, ALogP 8.17, HBA 3, HBD 1, PSA 55.12, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CC(N)C(=O)N1Cc3ccccc3C1)CC2
InChIKey: GLQXDTXCZGUSDA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 1.85, HBA 5, HBD 1, PSA 85.1, QED 0.81
Compound (SMILES): Cc1cccc(C(O)/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: ZUTBBKRPWXCWAZ-QUMQEAAQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 469.36, ALogP 6.73, HBA 3, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: ZNHOHPSHSBMVBS-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.6, ALogP 4.04, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: QYWRKBXZKYKQSY-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 465.58, ALogP 3.65, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)cc3)on2)ccc1O
InChIKey: ICMLZWZWNLNDON-QVUAPDQZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4
Measurement: IC50 = 18960 nM (pChEMBL 4.71999979019165)
Descriptors: MW 335.36, ALogP 4.44, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC)CC1CC1)CCN2c1c(C)cc(C)cc1C
InChIKey: IAUZRRKTDSNUCY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.54, ALogP 4.39, HBA 4, HBD 0, PSA 41.37, QED 0.75
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2cccc(Cl)c2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: HRHGLQFTMKTBNI-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.34, ALogP 4.04, HBA 4, HBD 2, PSA 86.87, QED 0.6
Compound (SMILES): COc1cc(OC)c(C)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1C
InChIKey: MOQWMAHAUXPWRX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 416.48, ALogP 4.37, HBA 7, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c1
InChIKey: VJZFYTPWAOAASO-SFHVURJKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.52, ALogP 3.09, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(OC)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: SDOBKOPYJINRGW-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.61, ALogP 3.52, HBA 7, HBD 2, PSA 97.2, QED 0.49
Compound (SMILES): CSc1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: JASAPMIIPNNGGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: YSSPGXCFFITNCE-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 469.89, ALogP 3.38, HBA 4, HBD 2, PSA 86.87, QED 0.65
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(O)c2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21
InChIKey: SXVBTYGFHRAPKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 515.35, ALogP 5, HBA 8, HBD 3, PSA 126.57, QED 0.28
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC1CC1)CC(F)(F)C(F)(F)F)CCN2c1c(C)cc(C)cc1C
InChIKey: JLSRWRSUTFRQSW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 484.51, ALogP 5.57, HBA 4, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccco1
InChIKey: ZGNDYHOBUNOWJQ-QEJZJMRPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity towards BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 364.45, ALogP 0.37, HBA 5, HBD 3, PSA 117.67, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
InChIKey: OCEUKYZNIXMBLL-QEJZJMRPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity towards BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.51, ALogP 0.84, HBA 5, HBD 3, PSA 104.53, QED 0.65
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(F)c3)C2)cc(-c2nnnn2C)c1
InChIKey: PTGXYVLEQVKKRQ-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.58, ALogP 3.65, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2C)cc(-c2nnnn2C)c1
InChIKey: WNUYDCDUHGVMLS-AVRDEDQJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.6, ALogP 3.9, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc(Cl)cc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: UGSJRBNHLQCZGX-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 504.34, ALogP 4.04, HBA 4, HBD 2, PSA 86.87, QED 0.6
Compound (SMILES): Cc1c(O)cc(O)c(C)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: PAGRBWRPSDXEKJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.43, ALogP 3.77, HBA 7, HBD 3, PSA 100.27, QED 0.49
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(-c2ccc(Cc3ccccc3)cc2)c(-c2ccccc2)s1
InChIKey: NOAPVKQSSCRBKE-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.55, ALogP 5.35, HBA 4, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NC[C@H]2CCCN(CCCc3ccc(F)cc3)C2)c1
InChIKey: QQUPACWFQWPKMM-LJQANCHMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.55, ALogP 3.48, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)OCCN4CCOCC4)cc3)nc21
InChIKey: PPHGTZJCHWQRLA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 596.52, ALogP 5.24, HBA 9, HBD 1, PSA 98.58, QED 0.25
Compound (SMILES): CSc1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: VIIKIFKPRYMNGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cc(O)cc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: UYKAPFHOGKPGRU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.44, ALogP 5.47, HBA 8, HBD 2, PSA 92.51, QED 0.3
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(N(C)C)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: SCAGRDWJBYEKCY-QFIPXVFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 490.66, ALogP 3.58, HBA 7, HBD 2, PSA 91.21, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
InChIKey: JJITZNJGYINLAK-BPUTZDHNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity towards BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 360.46, ALogP 1.1, HBA 4, HBD 3, PSA 104.53, QED 0.71
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1
InChIKey: JNXCEDLVZXRHDH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.5, ALogP 3.05, HBA 6, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccccc3F)C2)cc(-c2nnnn2C)c1
InChIKey: MPAIXZGUERRIQY-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 465.58, ALogP 3.65, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2cccc(Cl)c2)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: VAWMKVFGBRIXPW-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.89, ALogP 3.38, HBA 4, HBD 2, PSA 86.87, QED 0.65
Compound (SMILES): COc1cc(C)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c(C)c1
InChIKey: FPNYYZSFESRAJS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.46, ALogP 4.36, HBA 6, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1)c1ccccc1
InChIKey: CVEHNPVUSWBAAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 565.44, ALogP 5.73, HBA 7, HBD 2, PSA 109.64, QED 0.24
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2cc(Cl)ccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: QJLWDZGJAPJSLF-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 504.34, ALogP 4.04, HBA 4, HBD 2, PSA 86.87, QED 0.6
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(-c2cccc(Cc3ccccc3)c2)c(Cc2ccccc2)s1
InChIKey: KXYXQGCPKXXFTP-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 427.57, ALogP 5.28, HBA 4, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(COc2ccccc2)c(Cc2ccccc2)s1
InChIKey: SNMREYXKHOXAHO-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 367.47, ALogP 3.6, HBA 5, HBD 2, PSA 77.24, QED 0.67
Compound (SMILES): CN(C)CCOC(=O)CCCc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: USNDHZKEPOBCSD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 554.48, ALogP 5.47, HBA 8, HBD 1, PSA 89.35, QED 0.26
Compound (SMILES): NC(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: BGJBDXJLUSKBDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(N)=O)cc3)nc21
InChIKey: URFCMVULTIAJNO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.32, ALogP 4.07, HBA 6, HBD 2, PSA 102.9, QED 0.47
Compound (SMILES): CCc1cc(NC(=O)N[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: MZJUTILHBTYUKN-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.55, ALogP 3.41, HBA 6, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1
InChIKey: LRAJWEMYNFIFGY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.47, ALogP 2.2, HBA 8, HBD 1, PSA 101.25, QED 0.44
Compound (SMILES): CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCCc1ccccc1
InChIKey: QDLPJKGQYQWZEB-VYKTZEHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 9531 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.62, ALogP 4.78, HBA 4, HBD 1, PSA 39.6, QED 0.64
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc(Cl)cc2)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: AZCHWMYWPONDHB-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 469.89, ALogP 3.38, HBA 4, HBD 2, PSA 86.87, QED 0.65
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cc(N)cc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: YRCDZRSBNRQXHE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: QCJVVHWZCBQTMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 426.26, ALogP 5.31, HBA 5, HBD 2, PSA 83.7, QED 0.42
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2c(Cl)cccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: WEBGHWZLLGNMIW-NRFANRHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 504.34, ALogP 4.04, HBA 4, HBD 2, PSA 86.87, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BGHSOEHUOOAYMY-JTZMCQEISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3244.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
InChIKey: ZVSVRPUZPIDLBB-SZMVWBNQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity towards BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.51, ALogP 0.82, HBA 4, HBD 3, PSA 104.53, QED 0.61
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(COCc2ccccc2)c(Cc2ccccc2)s1
InChIKey: YBRWIUWQAJGHRM-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 381.5, ALogP 3.74, HBA 5, HBD 2, PSA 77.24, QED 0.62
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1
InChIKey: XCUPYUKEECXEPG-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 326.4, ALogP 0.8, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)OCCN4CCCCC4)cc3)nc21
InChIKey: OLWJSODXWCWDPX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 594.54, ALogP 6.4, HBA 8, HBD 1, PSA 89.35, QED 0.21
Compound (SMILES): NC(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: UGIRCNRPMVIYBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCC(N)=O)cc3)nc21
InChIKey: UGJAIFQOZMLOAH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.34, ALogP 4.46, HBA 6, HBD 2, PSA 102.9, QED 0.43
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4F)c(F)c3)cc12
InChIKey: MBVFJVIAKSHYIA-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.04, ALogP 8.92, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(COc2cccc3ccccc23)c(Cc2ccccc2)s1
InChIKey: DHZMJXAYZVBSIS-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 417.53, ALogP 4.75, HBA 5, HBD 2, PSA 77.24, QED 0.45
Compound (SMILES): CCc1cc(NC(=O)NC[C@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: QYWRKBXZKYKQSY-HXUWFJFHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.58, ALogP 3.65, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): O=C(c1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: DBJRQXDVPCPXCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.35, ALogP 7.41, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC1CC1)CC1CC1)CCN2c1c(C)cc(C)cc1C
InChIKey: XQQUWBOTKMKOPS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.57, ALogP 4.78, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CCc1nc2n(c1C(=O)N(CCC(F)(F)F)CC1CC1)CCN2c1c(C)cc(C)cc1C
InChIKey: UOEHRBRRCGMAMR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.53, ALogP 5.33, HBA 4, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): CC(=O)Nc1cc(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c(Cl)c1
InChIKey: LHOFZGGWCFMZNR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(c1ccc2nc(Nc3ccncc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: RUQIPJSAZRZWNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.24, ALogP 5.01, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: LVYABXNKNRTGMO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.54, ALogP 4.53, HBA 4, HBD 0, PSA 41.37, QED 0.74
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCC(N)=O)cc3)nc21
InChIKey: FAUNKZCVIDAFIW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.32, ALogP 3.91, HBA 7, HBD 2, PSA 112.13, QED 0.44
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC1CC1)CC(F)(F)F)CCN2c1c(C)cc(C)cc1C
InChIKey: SRAFZFCZXHFJIO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 434.51, ALogP 4.94, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: URIVJQHUBZZRBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4
Measurement: IC50 = 21360 nM (pChEMBL 4.670000076293945)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCCC(N)=O)cc3)nc21
InChIKey: YGZSYVXKAPHGAK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.4, ALogP 5.24, HBA 6, HBD 2, PSA 102.9, QED 0.32
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(COc2ccc3ccccc3c2)c(Cc2ccccc2)s1
InChIKey: MHHSJWQWIXSVDO-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.53, ALogP 4.75, HBA 5, HBD 2, PSA 77.24, QED 0.45
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2OC)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: WVXPCXIJMKPGIE-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.47, ALogP 2.74, HBA 5, HBD 2, PSA 96.1, QED 0.63
Compound (SMILES): CCCN(CCC(F)(F)F)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: RUCNYLHCDULSTM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.52, ALogP 5.33, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(C)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: MZMHIRSLXFMRFA-QFIPXVFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 461.61, ALogP 3.82, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIKey: TWHNXFZXAMDVAL-IHRRRGAJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity towards BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 340.47, ALogP 0.24, HBA 4, HBD 3, PSA 104.53, QED 0.62
Compound (SMILES): CCc1cc(NC(=O)N[C@@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: YWAOFPGSUKFCJO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.58, ALogP 3.8, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Reduction of MMP9 activity in TNF-alpha/IL1-beta-stimulated human Caco-2 cells treated 1 hr before stimulation by zymography
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(C)cccc4C)c(=O)n(C)c3n2)cc1
InChIKey: BJIVPJOEDIEVGM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.61, ALogP 5.08, HBA 7, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(N)C(=O)O)cc3)nc21
InChIKey: JWSAVLRUWFUVLH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.34, ALogP 4, HBA 7, HBD 3, PSA 123.13, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: DZZBYASQGXWJGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): CCC(CC)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIKey: XEUNZZQOODTMLJ-BPUTZDHNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity towards BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 368.52, ALogP 1.02, HBA 4, HBD 3, PSA 104.53, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)[C@H](C)N)sc1-c1ccccc1
InChIKey: DKYHCWLDOYLCBN-QMMMGPOBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 261.35, ALogP 2.4, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(COC2Cc3ccccc3C2)c(Cc2ccccc2)s1
InChIKey: NJLCBCUEQWZJFS-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.54, ALogP 3.7, HBA 5, HBD 2, PSA 77.24, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: XJMQITDMHCHBBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)(c2ccccc2)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: VAEJGCPNIKWEIU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.45, ALogP 2.73, HBA 4, HBD 2, PSA 86.87, QED 0.7
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2cccc(OC)c2)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: DZOVKPXJPXFSOO-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to human recombinant ghrelin receptor membrane preparation
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 465.47, ALogP 2.74, HBA 5, HBD 2, PSA 96.1, QED 0.63
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1Cl
InChIKey: YDDQZKAMJKFHBM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.32, ALogP 5.06, HBA 7, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NC[C@H]2CCCN(CCc3ccc(F)cc3)C2)c1
InChIKey: VJZFYTPWAOAASO-GOSISDBHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.52, ALogP 3.09, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(C(F)(F)F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: KXERXXCRZSCSRV-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 515.58, ALogP 4.53, HBA 6, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): C[C@H](N)C(=O)Nc1nc2c(ccc3ccccc32)s1
InChIKey: POCGMBFIWVYGJC-QMMMGPOBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.35, ALogP 2.74, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): CCc1cc(NC(=O)NC[C@H]2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: ZNHOHPSHSBMVBS-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.6, ALogP 4.04, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)cc3)[nH]n2)ccc1O
InChIKey: BSYXTLLMKFYJQV-ZESFLVPWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4
Measurement: IC50 = 15450 nM (pChEMBL 4.809999942779541)
Descriptors: MW 334.38, ALogP 4.17, HBA 4, HBD 3, PSA 78.37, QED 0.65