lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(/C=C/c2cc(/C=C/c3ccc(O)cc3)[nH]n2)cc1
InChIKey: NPBDUTLFYHHPSB-FACPPWRESA-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 = 32410 nM (pChEMBL 4.489999771118164)
Descriptors: MW 304.35, ALogP 4.16, HBA 3, HBD 3, PSA 69.14, QED 0.68
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC4N=NN=N4)cc3)nc21
InChIKey: GHFPJRILDMLFJH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.39, ALogP 6.53, HBA 9, HBD 1, PSA 109.25, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: UQAWGIKJINAKIZ-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 461.33, ALogP 4.26, HBA 6, HBD 2, PSA 106.56, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CC1
InChIKey: AVVAGMSMAIELCX-UBHSHLNASA-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 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 338.45, ALogP -0.01, HBA 4, HBD 3, PSA 104.53, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1
InChIKey: UETWNTWJPLMFAF-XIRDDKMYSA-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.53, ALogP 1.16, HBA 4, HBD 3, PSA 104.53, QED 0.62
Compound (SMILES): CCc1cc(NC(=O)N[C@@H]2CCCN(CCCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: PMCOYPWUSGAIJE-HSZRJFAPSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.6, ALogP 4.19, HBA 6, HBD 2, PSA 87.97, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21
InChIKey: NJEBMDHGQZGODS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 499.35, ALogP 5.29, HBA 7, HBD 2, PSA 106.34, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: CIRBRXZGDPMOBM-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 = 2860 nM (pChEMBL 5.539999961853027)
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)(c2ccc(OC)cc2)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: QGMLAZMURRJTJY-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.47, ALogP 2.74, HBA 5, HBD 2, PSA 96.1, QED 0.63
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)c(O)cc(O)c2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: BAMKXISZMCXXPK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.26, ALogP 4.46, HBA 7, HBD 3, PSA 100.27, QED 0.44
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: ACAHAYSKCDTFST-LBPRGKRZSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.42, ALogP 3.76, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(-c2ccc(Br)cc2)c(-c2ccccc2)s1
InChIKey: LETBSEIOGAQYDW-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP by NMR assay
Measurement: Kd < 10000 nM (pChEMBL 5)
Descriptors: MW 402.32, ALogP 4.53, HBA 4, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(N)=O
InChIKey: XIMNOSWWKHYSER-WDSKDSINSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 187.24, ALogP -1.04, HBA 3, HBD 3, PSA 98.21, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)Nc1nc2c(s1)CCc1ccccc1-2
InChIKey: DILLNEYKYRQUAB-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 273.36, ALogP 2.19, HBA 4, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: YSSPGXCFFITNCE-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.89, ALogP 3.38, HBA 4, HBD 2, PSA 86.87, QED 0.65
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)ccc(O)c4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ABXPYYQYRWGUER-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.44, ALogP 5.47, HBA 8, HBD 2, PSA 92.51, QED 0.3
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: KBFNBMAXWKLLHH-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.37, ALogP 3.79, HBA 7, HBD 4, PSA 142.44, QED 0.18
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)S(=O)(=O)N(C)C)C(C)C
InChIKey: HEXYYUCZTBGJCE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 544.72, ALogP 3.41, HBA 6, HBD 1, PSA 99.26, QED 0.49
Compound (SMILES): CC(C)(CN)CNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIKey: NCYWJRPNVXVRTI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 467.61, ALogP 4.2, HBA 5, HBD 2, PSA 93.89, QED 0.64
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NCC2CCCN(CCCc3ccc(F)cc3)C2)c1
InChIKey: QQUPACWFQWPKMM-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 451.55, ALogP 3.48, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC)CCN(C)C)CCN2c1c(C)cc(C)cc1C
InChIKey: USBUDXCRXFLSOR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.57, ALogP 3.55, HBA 5, HBD 0, PSA 44.61, QED 0.72
Compound (SMILES): Cn1c(=O)c(-c2c(O)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: STUQOPOHRUSKOD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.82, ALogP 4.1, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIKey: QLSCFXXQNWFPJE-BZSNNMDCSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.51, ALogP 1.17, HBA 4, HBD 3, PSA 104.53, QED 0.62
Compound (SMILES): CCc1nc2n(c1C(=O)N(CCC(F)(F)F)Cc1ccccc1)CCN2c1c(C)cc(C)cc1C
InChIKey: SBNGWQYGASVFKM-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 484.57, ALogP 6.12, HBA 4, HBD 0, PSA 41.37, QED 0.41
Compound (SMILES): CCc1nc2n(c1C(=O)N(CC)CCC1CC1)CCN2c1c(C)cc(C)cc1C
InChIKey: ZCRGIWQCPZUCIE-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.56, ALogP 4.78, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(Cl)cc3Cl)C2)cc(-c2nnnn2C)c1
InChIKey: IMIYWTMFIZBJJM-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 516.48, ALogP 4.82, HBA 6, HBD 2, PSA 87.97, QED 0.45
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: CFYYVKBYVMQKFG-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 394.56, ALogP 4.78, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): Cc1cccc(Br)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: XFSDYEOOAZWMMS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.3, ALogP 4.81, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WKJJKOCFFPMSNU-NYVOZVTQSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.58, ALogP 2.37, HBA 4, HBD 3, PSA 104.53, QED 0.57
Compound (SMILES): CCCOC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIKey: LDAHRLPJGZQQGY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 495.66, ALogP 4.95, HBA 5, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: DIXGAFGOLYBWGT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 495.66, ALogP 5.55, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(-c2ccccc2)c(C(C)(C)C)s1
InChIKey: YDKNXEHODDDSPQ-JTQLQIEISA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 303.43, ALogP 3.39, HBA 4, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(C(N)=O)c2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: XGRHXVNSGOZGLK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 440.29, ALogP 4.14, HBA 6, HBD 2, PSA 102.9, QED 0.5
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIKey: MSOXVCVBUQCJOZ-FHWLQOOXSA-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 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.54, ALogP 1.42, HBA 4, HBD 3, PSA 104.53, QED 0.61
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccccc3)C2)cc(-c2nnnn2C)c1
InChIKey: DWHXAJPDUCUCKY-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 447.59, ALogP 3.52, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): COc1cccc(O)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: XYKJPYZNOLWTGV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 374.4, ALogP 3.45, HBA 7, HBD 2, PSA 89.27, QED 0.57
Compound (SMILES): COc1cccc(CC(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NCCN(C(C)C)C(C)C)c1
InChIKey: HORWRIGXBCFCJJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.74, ALogP 5.18, HBA 5, HBD 1, PSA 71.11, QED 0.33
Compound (SMILES): Cn1c(=O)c(-c2c(O)cccc2O)cc2cnc(Nc3ccccc3)nc21
InChIKey: VPMKIVPPDOTUEO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 360.37, ALogP 3.15, HBA 7, HBD 3, PSA 100.27, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: JRPLMLPNEXPGSO-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 388.43, ALogP 3.76, HBA 7, HBD 1, PSA 78.27, QED 0.56
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(Cl)c2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: ISRHZWDHJNUJFX-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 431.71, ALogP 5.7, HBA 5, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
InChIKey: ZYQRNUJYGVCLAR-VABKMULXSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.61, ALogP 2.76, HBA 4, HBD 3, PSA 104.53, QED 0.53
Compound (SMILES): C=CCN(CCC)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: CWRYBUWYENGJCS-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 380.54, ALogP 4.56, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(O)c2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: XBWWAXISBXJSMQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2CC)cc(-c2nnnn2C)c1
InChIKey: WLGFAARWTXZRGB-GMAHTHKFSA-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 493.63, ALogP 4.29, HBA 6, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1Cl
InChIKey: QMDNLHHCAQBWTN-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 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): CCCN(Cc1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C)CC1CC1
InChIKey: BKVQPBNXWQJSLD-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.58, ALogP 5.14, HBA 4, HBD 0, PSA 24.3, QED 0.63
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIKey: BHMBVRSPMRCCGG-IAVHXZOJSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Effective concentration DP2 mediated expression of the adhesion molecule CD11b in eosinophils
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIKey: CTXLUMAOXBULOZ-YRAMDJPNSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Effective concentration DP2 mediated expression of the adhesion molecule CD11b in eosinophils
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.5, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): CCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIKey: WYJGQILOOWFNSE-FHWLQOOXSA-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 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 402.54, ALogP 1.56, HBA 4, HBD 3, PSA 104.53, QED 0.58
Compound (SMILES): Cc1cc(C)c2ccc(NC(=O)[C@H](C)N)nc2n1
InChIKey: NEVIWLQURZYMJU-VIFPVBQESA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.3, ALogP 1.53, HBA 4, HBD 2, PSA 80.9, QED 0.84
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NCC2CCN(CCc3ccc(F)cc3)CC2)c1
InChIKey: HGRVCOFNGKRLBI-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 437.52, ALogP 3.09, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccccc3)nc21
InChIKey: UWVTXHPSMSGHCL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 364.36, ALogP 4.02, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3F)C2)cc(-c2nnnn2C)c1
InChIKey: VHWZOYLPVHCRJU-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.57, ALogP 3.79, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: IGXHESLBCGMUFX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.81, ALogP 4.53, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: KEMLIWDZNMDCCK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.85, ALogP 4.7, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cc1ccc(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1Cl
InChIKey: OJVLYJKQBZPGBK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4Cl)c(F)c3)cc12
InChIKey: VHOPZWJNKYEBDX-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.5, ALogP 9.43, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): Cn1c(=O)c(-c2c(Br)cccc2Br)cc2cnc(Nc3ccccc3)nc21
InChIKey: WTFVCKNWSWWISR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 486.17, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CCCN(CC(F)(F)F)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: LQEITOXZZODRDN-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.5, ALogP 4.94, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2C(C)C)cc(-c2nnnn2C)c1
InChIKey: XDVVNMPNYGTIOU-JYFHCDHNSA-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 507.66, ALogP 4.54, HBA 6, HBD 2, PSA 87.97, QED 0.44
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cc(Cl)cc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: XBKDBULVPUEAHW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.71, ALogP 5.7, HBA 5, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CCCN(CCC)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: LFLHEECYNNLUAS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 382.55, ALogP 4.78, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCCCN(CC)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: NARLGGLMWQFOMY-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.55, ALogP 4.78, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCCCOc1ccc(-c2nnc(NC(=O)[C@H](C)N)s2)cc1
InChIKey: CRVHHAASFSZKST-JTQLQIEISA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.42, ALogP 2.67, HBA 6, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NCC2CCN(CCCc3ccc(F)cc3)CC2)c1
InChIKey: IYNWAYIPRKOYBN-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.55, ALogP 3.48, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(CO)c2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: VCVUASBHQSJCKY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: YIDJUDDEOGSZCB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)c(F)c3)C2)cc(-c2nnnn2C)c1
InChIKey: WBYZXVSMVIWDHL-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 483.57, ALogP 3.79, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CCC2(C)C)cc(-c2nnnn2C)c1
InChIKey: JLDWJHQDXOHRRF-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 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 493.63, ALogP 4.29, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2C(F)(F)F)cc2cnc(Nc3ccccc3)nc21
InChIKey: ALUWXRODNZKFAY-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 430.82, ALogP 5.41, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cc(O)cc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: GXOUJVQEFADKQO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): CCCN(Cc1c(C)nc2n1CCN2c1c(C)cc(C)cc1C)CC1CC1
InChIKey: NUSYFZFTXGZARH-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 366.55, ALogP 4.89, HBA 4, HBD 0, PSA 24.3, QED 0.7
Compound (SMILES): COc1ccc(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1Cl
InChIKey: RUNIIWSBGGDEMK-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 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): C[C@H](N)C(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: FEWJFTGPRLQQMU-JTQLQIEISA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 308.34, ALogP 2.08, HBA 4, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): Cc1cc(-c2csc(NC(=O)[C@H](C)N)n2)ccc1Cl
InChIKey: ZNBPSBVGOOQAMX-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 295.8, ALogP 3.06, HBA 4, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: PPCVIXMOSZTHMR-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 482.03, ALogP 4.17, HBA 6, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): COc1cccc(Cl)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: AYCLIJUYGZGCHJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.85, ALogP 4.4, HBA 6, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(CN)c2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: VZXKAOPLYZEOGZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 426.31, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.5
Compound (SMILES): Cn1c(=O)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc2cnc(Nc3ccccc3)nc21
InChIKey: JWOHXWUYRDFINN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 464.37, ALogP 5.78, HBA 5, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(N)c2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: XDSYTGCFMQOCEH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2C(F)(F)F)cc(-c2nnnn2C)c1
InChIKey: PIGWHTLHRNYGHV-REWPJTCUSA-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.57, ALogP 4.44, HBA 6, HBD 2, PSA 87.97, QED 0.42
Compound (SMILES): CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2c2ccccc2)cc(-c2nnnn2C)c1
InChIKey: VEPDAXLMTILHTF-LITSAYRRSA-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.68, ALogP 5.05, HBA 6, HBD 2, PSA 87.97, QED 0.31
Compound (SMILES): Cc1cc(C)c(Cc2[nH]c(NC(=O)[C@H](C)N)nc2C)c(C)c1
InChIKey: HAPAZDKFFVFQSG-LBPRGKRZSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.41, ALogP 2.52, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: AIKONZJJWSDYSZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.43, ALogP 4.06, HBA 6, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CCCc1ccccc1
InChIKey: UUZJQDOGNYCTBE-UHOSZYNNSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.51, ALogP 2.49, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
InChIKey: HFUIGTYWXUTFNQ-WMZOPIPTSA-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 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 374.49, ALogP 0.44, HBA 4, HBD 3, PSA 104.53, QED 0.61
Compound (SMILES): Cc1sc(NC(=O)[C@H](C)N)nc1-c1ccccc1
InChIKey: YBJRXGCOAGWFHV-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): Cn1nnnc1-c1cccc(NC(=O)NCC2CCCN(CCc3ccc(F)cc3)C2)c1
InChIKey: VJZFYTPWAOAASO-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.52, ALogP 3.09, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): C=CCN(CC=C)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C
InChIKey: BXWBQVPIJIGVCQ-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.52, ALogP 4.34, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CC(C)(C)NCCCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIKey: ZCTNOCFAKKJUCT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Maximum intrinsic activity against human growth hormone secretagogues at a concentration of 10 uM
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 495.66, ALogP 4.99, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): CC(=O)c1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: NSJDFUBAWYKQKM-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.09, ALogP 8.98, HBA 3, HBD 1, PSA 59.3, QED 0.19
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3cccc(Cl)c3)C2)cc(-c2nnnn2C)c1
InChIKey: CCBLDBBIQVRKSJ-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 482.03, ALogP 4.17, HBA 6, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIKey: RFCQRRDVLMEWMG-XIRDDKMYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.49, ALogP 0.78, HBA 4, HBD 3, PSA 104.53, QED 0.66
Compound (SMILES): COc1cc(Cl)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c(Cl)c1
InChIKey: PBCKOKJYNHZZCL-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 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(C(=O)O)c2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: OJGIFGIQOQZQFW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 441.27, ALogP 4.74, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): COc1ccccc1CC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIKey: DWWZDRDKNJDHBS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 557.74, ALogP 5.18, HBA 5, HBD 1, PSA 71.11, QED 0.33
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1cccc(-c2ccccc2)c1
InChIKey: RQQIFTMJRMLLNF-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.6, ALogP 3.53, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CC(C)c1ccc(OC(C)(C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1
InChIKey: AVIXBFZEMMRRMZ-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.66, ALogP 3.53, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)C(O)c1ccccc1)C(C)C
InChIKey: RCCRGVNDXXWHEU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 543.71, ALogP 4.66, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): CC(=O)c1ccccc1C(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIKey: OMADLRZDINRQSY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 555.72, ALogP 5.44, HBA 5, HBD 1, PSA 78.95, QED 0.32
Compound (SMILES): Cc1ccc(Cl)c(OC2(C(O)CN3CCC(n4c(O)nc5ccccc54)CC3)CCCCC2)c1
InChIKey: YHSQFQMXFCKVHU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.04, ALogP 5.48, HBA 6, HBD 2, PSA 70.75, QED 0.49
Compound (SMILES): CC(C)(Nc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: DBRAKQITJSFPLY-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.6, ALogP 2.44, HBA 5, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: VEVFBVVXXXWEMS-NRFANRHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 2.26, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: VEVFBVVXXXWEMS-OAQYLSRUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 2.26, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): COC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIKey: GMQWTMNVHFNNDE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 553.7, ALogP 4.49, HBA 7, HBD 1, PSA 97.41, QED 0.41
Compound (SMILES): CC(C)(Oc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: XMVGCUFAWKLZGS-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529.68, ALogP 4.08, HBA 5, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: ALXVTDNMLPAWDU-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.57, ALogP 2.28, HBA 4, HBD 2, PSA 73.91, QED 0.56
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1cccc(-c2ccccc2)c1
InChIKey: RQQIFTMJRMLLNF-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 3.53, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3cccc(C(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: SHJZDANEWLENMX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 563.66, ALogP 6.57, HBA 5, HBD 1, PSA 71.11, QED 0.39
Compound (SMILES): CC(C)N(C)CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIKey: VXCCXGIHQRKNMQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.64, ALogP 4.56, HBA 5, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)cc1
InChIKey: FXARYXHRHHHECJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 525.69, ALogP 5.56, HBA 6, HBD 1, PSA 80.34, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: JINMJMRQNUSOIK-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.62, ALogP 4.05, HBA 5, HBD 3, PSA 91.93, QED 0.34
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CC(O)C2CCCCC2)CC1
InChIKey: LAUXQQGPTMHJHY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.47, ALogP 3.32, HBA 5, HBD 2, PSA 61.52, QED 0.89
Compound (SMILES): CC(C)(Oc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: HCGZGYHYCJXPPT-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.57, ALogP 2.55, HBA 5, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1
InChIKey: YWTBRUWAKINYSN-VWLOTQADSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.63, ALogP 1.97, HBA 5, HBD 2, PSA 77.15, QED 0.54
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)CC(C)(C)C)C(C)C
InChIKey: OWVVIYWQZSLTPF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.72, ALogP 5.36, HBA 4, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)c1ccccc1F)C(C)C
InChIKey: NGEFURRUCWYGGW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 531.67, ALogP 5.38, HBA 4, HBD 1, PSA 61.88, QED 0.38
Compound (SMILES): CC(C)(Nc1ccccc1Oc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: XXUNGTTWGJQVKU-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 544.7, ALogP 4.24, HBA 6, HBD 3, PSA 91.93, QED 0.28