lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N/N=C(/c1cc(Cl)cc(Cl)c1)c1cccs1
InChIKey: GLGCLPLEIOLAJV-WJDWOHSUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 330.26, ALogP 3.64, HBA 3, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: RSPKMGDZBNPGGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid-specific tyrosine phosphatase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 532.56, ALogP 6.33, HBA 7, HBD 3, PSA 130.48, QED 0.21
Compound (SMILES): NC(=S)N/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
InChIKey: LJSGOJMCGFKQHB-JJFYIABZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 397.37, ALogP 4.37, HBA 3, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(CCc3ccccc3)C(=O)N2)c1
InChIKey: DOQOXQHNFYQTQF-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 529.69, ALogP 2.57, HBA 5, HBD 4, PSA 96.94, QED 0.27
Compound (SMILES): c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1
InChIKey: APOYFUSNBQZHQQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): COc1ccc2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c2c1
InChIKey: WONSGFPKXMEKTD-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): c1ccc(-c2nc3ccccc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1
InChIKey: XKMWJYOBKIOXMZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 522.66, ALogP 7.13, HBA 5, HBD 1, PSA 70.59, QED 0.25
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: GSMHULZNHJSXPP-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: NDWVEFJDUGTQNP-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(CN3CCN(C)CC3)cc2)c(O)c1
InChIKey: JVAKUPKILKEIQW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.55, ALogP 5.05, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: KAAZDRRTROWGPM-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 339.32, ALogP 3.54, HBA 4, HBD 2, PSA 79.53, QED 0.42
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2CN2CCN(C)CC2)c(O)c1
InChIKey: GZYYBRGLRLTAQS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 382.55, ALogP 5.05, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc1)CCN2
InChIKey: GACBELOLIOXYRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: FQYBTYFKOHPWQT-VGSWGCGISA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccc(NC(=O)Nc3ccccc3)cc1)=N2
InChIKey: DOKLITIJDLLPJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 388.44, ALogP 3.22, HBA 7, HBD 5, PSA 143.34, QED 0.47
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: FQYLJBVSYHZWLT-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: MMLWTIAGPUYMNI-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.58, ALogP 5.23, HBA 7, HBD 3, PSA 113.31, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: WHFDZIUVVUDTHX-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 590.69, ALogP 5.06, HBA 9, HBD 3, PSA 125.78, QED 0.23
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccccc3)cc1)CCN2
InChIKey: XSWWFHORGNASLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 mM ATP
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.42, ALogP 3.64, HBA 6, HBD 4, PSA 117.32, QED 0.56
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(-c5ccccc5)c4)cc3)nc2c1
InChIKey: NDJNCPYFBWVCSB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.52, ALogP 6.8, HBA 4, HBD 1, PSA 64.36, QED 0.31
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(-c5ccccc5)cc4)cc3)nc2c1
InChIKey: KDNMDRLCMQZPAC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 6.8, HBA 4, HBD 1, PSA 64.36, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: KYFKCMGDXJZZIZ-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 589.7, ALogP 5.67, HBA 8, HBD 3, PSA 112.89, QED 0.21
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: MPDXQYJIXAQIDJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 450.52, ALogP 4.61, HBA 6, HBD 1, PSA 98.5, QED 0.44
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4-c4ccccc4)cc3)nc2c1
InChIKey: LPTXODFIEIXCAJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.52, ALogP 6.8, HBA 4, HBD 1, PSA 64.36, QED 0.31
Compound (SMILES): COc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: QACFXLMWUBCWLA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 388.42, ALogP 4.83, HBA 5, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(OC(F)(F)F)ccc3o2)cc1
InChIKey: DQYQLELWEMGKRN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.39, ALogP 5.72, HBA 5, HBD 1, PSA 73.59, QED 0.41
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCCO
InChIKey: CAZKJJJUDWJLBS-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.59, ALogP 0.84, HBA 9, HBD 4, PSA 157.28, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCCCO
InChIKey: ZMPOVDIWAIRCEG-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 489.62, ALogP 1.23, HBA 9, HBD 4, PSA 157.28, QED 0.24
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCO
InChIKey: IMJVPXPGIOZBDA-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 461.57, ALogP 0.45, HBA 9, HBD 4, PSA 157.28, QED 0.28
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccccc5)[C@H](C(=O)NC(c5ccccc5)c5ccccc5)C4)cc3)cc2)C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: GBAWCFICERFORA-PFLBOCSKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain toxin expressed in Escherichia coli by FRET assay
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 1061.3
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NCc5ccccc5)[C@H](C(=O)NC5C[C@H]5c5ccccc5)C4)cc3)cc2)C[C@@H]1C(=O)NC1C[C@@H]1c1ccccc1
InChIKey: IYWVOHJYPMCYKS-RNUAKSDQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain toxin expressed in Escherichia coli by FRET assay
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 933.12, ALogP 6.71, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)N2)c1
InChIKey: WCVFUXDBYVQDOO-PCCBWWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 19004 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.53, ALogP 0.61, HBA 5, HBD 5, PSA 105.73, QED 0.38
Compound (SMILES): CCCCN1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(N(C)C)c2)NC1=O
InChIKey: OMCXZIAFOUYSHW-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 39989 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.64, ALogP 2.12, HBA 5, HBD 4, PSA 96.94, QED 0.35
Compound (SMILES): CC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JWGBOHJGWOPYCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 241.31, ALogP 4.1, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)CC1
InChIKey: VQNOKAIGVHODDW-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 511.63, ALogP 6.86, HBA 6, HBD 1, PSA 67.07, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)cccc12
InChIKey: RMCFGXAENLEPOZ-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)ccc(OC)c12
InChIKey: DWKJVBVXVPBXIB-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 427.43, ALogP 4.03, HBA 7, HBD 1, PSA 86.99, QED 0.25
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BIWGYFZAEWGBAL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7430 nM (pChEMBL 5.129000186920166)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIKey: HBCHTLGWXPVWDF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12
InChIKey: XCXKKKLZDIKUMS-NHDPSOOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(OC)ccc12
InChIKey: YCOVDSLNHHBXFG-NHDPSOOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCCCCCc1ccc(Oc2cccc(NC(=O)c3ccno3)c2)c(O)c1
InChIKey: ZCNADFROJSFCQO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.44, ALogP 5.55, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(=O)c3ccno3)cc2)c(O)c1
InChIKey: ICRFRHXAOLZFLY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.44, ALogP 5.55, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2NC(=O)c2ccno2)c(O)c1
InChIKey: QQDJZRQLNZZHFK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 380.44, ALogP 5.55, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccc(Cl)cc1)=N2
InChIKey: FYFMYJAVNOJPGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 10 uM ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.74, ALogP 2.23, HBA 6, HBD 3, PSA 102.21, QED 0.75
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(Cl)cc1)CCN2
InChIKey: QPRJVVDEDTZBFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.73, ALogP 2.65, HBA 5, HBD 2, PSA 76.19, QED 0.84
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1ccccc1)=N2
InChIKey: ZPTFXYLUWCTNBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 10 uM ATP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 254.3, ALogP 1.58, HBA 6, HBD 3, PSA 102.21, QED 0.72
Compound (SMILES): Nc1nc(N)c2c(n1)NCCC(c1cccc(Cl)c1)=N2
InChIKey: BXYMXPKMWSCVJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 10 uM ATP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 288.74, ALogP 2.23, HBA 6, HBD 3, PSA 102.21, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: NICUKVPSUWWHOK-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 529.6, ALogP 5.7, HBA 7, HBD 3, PSA 124.21, QED 0.25
Compound (SMILES): Nc1ncnc2c1N=C(c1cccc(Cl)c1)CCN2
InChIKey: AYMFCWIRJCXDQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 10 uM ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 273.73, ALogP 2.65, HBA 5, HBD 2, PSA 76.19, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: MUVSBNSTWRWRNC-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.48, ALogP 7.14, HBA 6, HBD 3, PSA 100.42, QED 0.19
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(C(F)(F)F)c4)cc3)nc2c1
InChIKey: VWIISSWYCHCMFO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 440.42, ALogP 6.15, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(C(F)(F)F)cc4)cc3)nc2c1
InChIKey: PSNVVJGNYPKRDN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.42, ALogP 6.15, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(C(C)C)c4)cc3)nc2c1
InChIKey: RSOKYMNPOYOUPS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.51, ALogP 6.25, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: IICIVLBBDHVVJR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.42, ALogP 6.15, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1
InChIKey: UZYNQQJBUWJTSR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 402.41, ALogP 4.52, HBA 5, HBD 2, PSA 101.66, QED 0.49
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(F)ccc3o2)cc1
InChIKey: TYPBOJCQOOADKO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: CQFNAXQXHFFSFB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COC(=O)c1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: SFOJWLQZRIIKKI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 416.43, ALogP 4.61, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCO
InChIKey: DIWFRSVKCUFJOS-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.51, ALogP -0.33, HBA 9, HBD 4, PSA 157.28, QED 0.33
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCO
InChIKey: HWCAGAXMYPKILR-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.54, ALogP 0.06, HBA 9, HBD 4, PSA 157.28, QED 0.3
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCN1CCNC1=O
InChIKey: LXTUHRASHNCNAY-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 501.59, ALogP -0.29, HBA 9, HBD 4, PSA 169.39, QED 0.27
Compound (SMILES): O=C1NC(=O)c2ccc(Nc3ccccc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: DUNFUDZVIBFHBS-ITYLOYPMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.56, ALogP 5.14, HBA 5, HBD 3, PSA 73.47, QED 0.36
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: XJUSYKPBTXPUAH-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.66, ALogP 2.52, HBA 5, HBD 4, PSA 96.94, QED 0.3
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC(Cc3ccccc3)C(=O)N2)c1
InChIKey: OTNMGMYZDOOFEQ-OCEKYKCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 3005 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.67, ALogP 2.68, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): C=C(NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: VZQHRKZCAZCACO-PYJNHQTQSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29144
Assay: Inhibition of human tripeptidyl peptidase2 from erythrocytes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.56, ALogP -2.56, HBA 7, HBD 9, PSA 241.62, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC(=O)N1CCCc2ccccc21
InChIKey: MITOFRSPGLYHSJ-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.6, ALogP 3.34, HBA 6, HBD 4, PSA 141.86, QED 0.36
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cccc(OC)c12
InChIKey: DSJMBQKCHHBWBF-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 86080 nM (pChEMBL 4.070000171661377)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): NC(=S)Nc1ccccc1
InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.22, ALogP 1.34, HBA 1, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(=O)C(=O)O)cc2)c(O)c1
InChIKey: AFXKFWYRKGBORO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 357.41, ALogP 4.33, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2NC(=O)C(=O)O)c(O)c1
InChIKey: VDRHDUGIZBZVSV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 357.41, ALogP 4.33, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CCCCCCc1ccc(Oc2cccc(NC(=O)C(=O)O)c2)c(O)c1
InChIKey: MKPCTUMPQBVAEP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 357.41, ALogP 4.33, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): Cc1cccc(C2=Nc3c(N)ncnc3NCC2)c1
InChIKey: KZTOUMBNPVCTLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 253.31, ALogP 2.3, HBA 5, HBD 2, PSA 76.19, QED 0.82
Compound (SMILES): Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1
InChIKey: ZTBBOGGNXOHIED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 10 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.31, ALogP 2.3, HBA 5, HBD 2, PSA 76.19, QED 0.82
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(C)=O)cc2)c(O)c1
InChIKey: MQSIKLFXBKTOER-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.42, ALogP 5.27, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): O=C(c1cccs1)c1nc(NCCO)nc2ccsc12
InChIKey: PGCHQXADUKRVDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 305.38, ALogP 2.39, HBA 7, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1nc(NCCCO)nc2ccsc12
InChIKey: BEHFCCCUBYKLIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 319.41, ALogP 2.78, HBA 7, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): Nc1ncnc2c1N=C(c1ccccc1)CCN2
InChIKey: WNTAZUFBXXQBAO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 239.28, ALogP 2, HBA 5, HBD 2, PSA 76.19, QED 0.8
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C(C)C)cc3)nc2c1
InChIKey: ATGHNXRTWYGSSA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 6.25, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(Nc3ncnn4cc(C(=O)N[C@@H](C)c5ccccc5)c(C)c34)c2)cc1
InChIKey: RPDOUQNUKFNJCK-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.62, ALogP 6.14, HBA 6, HBD 3, PSA 100.42, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: SIKBEHOEFUOLBV-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 572.59, ALogP 6.85, HBA 6, HBD 3, PSA 100.42, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: QEIJNLMBSIUIJN-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 640.59, ALogP 7.87, HBA 6, HBD 3, PSA 100.42, QED 0.16
Compound (SMILES): COC(=O)c1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1
InChIKey: JCEXECCQAXLOHE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.46, ALogP 4.92, HBA 6, HBD 1, PSA 90.66, QED 0.44
Compound (SMILES): COC(=O)c1cccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1
InChIKey: WIIHNWQLYWTWLW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.46, ALogP 4.92, HBA 6, HBD 1, PSA 90.66, QED 0.44
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3c(C)cccc3o2)cc1
InChIKey: ZYHPDVCTCMKWBS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3c([N+](=O)[O-])cccc3o2)cc1
InChIKey: XISAYCLAQXAPDT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 403.39, ALogP 4.73, HBA 6, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCC(=O)O
InChIKey: RNCWFARPSQBYIU-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 461.52, ALogP 0.16, HBA 9, HBD 4, PSA 174.35, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCC(N)=O
InChIKey: GQKQTVLNTWJLJB-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 460.54, ALogP -0.44, HBA 9, HBD 4, PSA 180.14, QED 0.29
Compound (SMILES): CCOC(=O)CCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: BGFXGXAMAQIXQO-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.58, ALogP 0.63, HBA 10, HBD 3, PSA 163.35, QED 0.3
Compound (SMILES): O=C1NC(=O)c2ccc(Br)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: ZTWORKFXUOCZAV-MOSHPQCFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.34, ALogP 4.16, HBA 4, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-NVXWUHKLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 384.25
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1
InChIKey: PRPCMUHQFAGMHJ-PIZZNKLWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 2194 nM (pChEMBL 5.659999847412109)
Descriptors: MW 514.67, ALogP 2.98, HBA 5, HBD 3, PSA 84.91, QED 0.35
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1cccc2ccccc12
InChIKey: MNTRDPZBKAEGEK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild type androgen receptor expressed in CV1 cells assessed as dihydrotestosterone-stimulated transactivation by CAT reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.47, ALogP 7.34, HBA 3, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)NCC(=O)N1CCCc2ccccc21
InChIKey: FVAVCNALBPRROU-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 2998 nM (pChEMBL 5.519999980926514)
Descriptors: MW 534.62, ALogP 2.91, HBA 5, HBD 5, PSA 144.66, QED 0.31
Compound (SMILES): CC1(Sc2nc3cc(Cl)c(N4CCN(CCO)CC4)cc3[nH]2)CCCCC1
InChIKey: HQLKBNKGADRQPJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409, ALogP 4.15, HBA 5, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): CCC(C)(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: WFVCETXISNWHQS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.99, ALogP 4, HBA 5, HBD 2, PSA 55.39, QED 0.69
Compound (SMILES): CCC(C)(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: BWOXGZOCGJWNKW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.75
Compound (SMILES): OCCN1CCN(c2cc3[nH]c(SC4CCCCC4)nc3cc2Cl)CC1
InChIKey: ZHZQIRSFWGZCIX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.97, ALogP 3.76, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1cccc(C)c1)[C@@H]1CNCCO1
InChIKey: NUGRPPXOWJFLKG-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.84, ALogP 3.77, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccc(C)cc1)[C@@H]1CNCCO1
InChIKey: QQHREAWMTUYOBO-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 347.84, ALogP 3.77, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccc(F)cc1)[C@@H]1CNCCO1
InChIKey: OGUCJMOATTVEME-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.81, ALogP 3.6, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1C)[C@@H]1CNCCO1
InChIKey: QMMAMXVYCMLPGH-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.84, ALogP 3.77, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1
InChIKey: ZURCHSRLJXKILX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 285.39, ALogP 4.89, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2NC(C)=O)c(O)c1
InChIKey: UNZWUCCAARAPNJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 327.42, ALogP 5.27, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCCCCCc1ccc(Oc2cccc(NC(C)=O)c2)c(O)c1
InChIKey: DCPQCSKZPKBKGX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 327.42, ALogP 5.27, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): O=C(c1cccs1)c1nc(NCc2ccccc2)nc2ccsc12
InChIKey: VAKBAVCRGSQHSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.46, ALogP 4.6, HBA 6, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
InChIKey: UGZFBZMADDXZRA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 285.39, ALogP 4.89, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): CCCCCCc1ccc(Oc2cccc(N)c2)c(O)c1
InChIKey: ZRRRBQYWHBBQGE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.39, ALogP 4.89, HBA 3, HBD 2, PSA 55.48, QED 0.56
Compound (SMILES): NNc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: NCWKPHUIOGEAFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 276.35, ALogP 2.27, HBA 7, HBD 2, PSA 80.9, QED 0.44
Compound (SMILES): CCNc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: QKJVMMLPDDHLMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.39, ALogP 3.42, HBA 6, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CN(C)c1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: PEWSMSKQFJWWOV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 289.39, ALogP 3.05, HBA 6, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C)c(Nc3ncnn4cc(C(=O)N[C@@H](C)c5ccccc5)c(C)c34)c2)c1
InChIKey: DLKFALDUSILNKX-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 518.62, ALogP 6.14, HBA 6, HBD 3, PSA 100.42, QED 0.24
Compound (SMILES): Nc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: HUVSXFBXVUJVPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 261.33, ALogP 2.57, HBA 6, HBD 1, PSA 68.87, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: WDKXMRMGVMNRLX-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.59, ALogP 5.83, HBA 6, HBD 3, PSA 100.42, QED 0.26
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: YAAOWEUQZXMKOU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.87, ALogP 5.78, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): Cc1c(Cl)ccc(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)c1C
InChIKey: GHMCGHQFJNXGCH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.88, ALogP 5.65, HBA 5, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4Cl)cc3)nc2c1
InChIKey: HDBYMHKWUCYRKQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 5.78, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(Cl)c4)cc3)nc2c1
InChIKey: VVPUCUGDURQRLD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.87, ALogP 5.78, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1cccc(C(=O)NCCO)c1
InChIKey: HORDACANBDQCMB-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 511.58, ALogP 0.59, HBA 10, HBD 4, PSA 166.51, QED 0.24
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1
InChIKey: QQCKCXUOKWMDNH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 5.14, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCc1cccc(O)c1
InChIKey: RCPRUCMGGNUHDV-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 495.58, ALogP 1.24, HBA 9, HBD 4, PSA 157.28, QED 0.28
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOc1ccccc1C(=O)NCCO
InChIKey: JKIZKRZSOYTIGH-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.58, ALogP 0.59, HBA 10, HBD 4, PSA 166.51, QED 0.24
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(C)(=O)=O
InChIKey: HETCKCDPOYWPQB-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 495.61, ALogP -0.27, HBA 10, HBD 3, PSA 171.19, QED 0.32
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCS(N)(=O)=O
InChIKey: LKVPHQNAIYDIKY-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 496.59, ALogP -1.03, HBA 10, HBD 4, PSA 197.21, QED 0.25