lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: JRYQEJUKNHQEBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.94, ALogP 4.64, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: XROOERZAYLGFOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 426.94, ALogP 4.64, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): COc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: SGMGFHKFLMAIER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.46, ALogP 5.81, HBA 4, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): COc1ccc(N2CCC(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1
InChIKey: VVRMNONXXCXQMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 4.09, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CCN(C)C)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: TXYGPOUTQYEZMU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 546.46, ALogP 6.07, HBA 7, HBD 1, PSA 83.3, QED 0.28
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: XFISOJLRJCTUFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.97, ALogP 4.89, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1)c1cc2ccccc2oc1=O
InChIKey: MYRKQWLSHLIPIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAOB
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 452.42, ALogP 4.4, HBA 6, HBD 2, PSA 118.62, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: RKLPXECQOCWBLZ-PMACEKPBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAOA
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.47, ALogP 3.37, HBA 6, HBD 2, PSA 118.62, QED 0.45
Compound (SMILES): O=C1CC[C@@]2(CC3CC3)Cc3c(ccc4[nH]ncc34)C2=C1Br
InChIKey: XCDCBJRJZQLHEZ-GOSISDBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.25, ALogP 4.37, HBA 2, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): COc1ccc(N2CCC(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl
InChIKey: GYUCHOAOLXQDQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.99, ALogP 4.74, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): C[C@H]1c2cc(Cl)ccc2[C@H]2CNC[C@H]21
InChIKey: JJOCQOJERGQSTR-CQFDHEJISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C assessed as intracellular calcium concentration
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 207.7, ALogP 2.76, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN(C)C)cn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZRZFICFXWBONCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(F)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: QZGXUSFBFQTKDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.96, ALogP 5.03, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)c(OCCN2CCCCC2)c1
InChIKey: UFKXLHSCSOWMHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 467.82, ALogP 6.03, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: OXTDXIFHYWJIOG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(F)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: YOCKKGSQLPUMJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.52, ALogP 4.38, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: PQWXDMBISCIQQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.55, ALogP 4.54, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)Cc3ccccc3C2)C(O)O1
InChIKey: WGXRRPITZPAKDK-AJZOCDQUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.49, ALogP 1.14, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: GHDIPGSUJPFGKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.43, ALogP 5.63, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1ccc(OC(F)(F)F)c(OCCN2CCCCC2)c1
InChIKey: OEQCBZMNIVNUIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 517.38, ALogP 6.28, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): CCC(CC)/N=c1\c(O)c(O)\c1=N/c1cccc(C(=O)N(C)C)c1O
InChIKey: IIYATGKFFIGIDZ-AXPXABNXSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.4, ALogP 1.7, HBA 6, HBD 3, PSA 105.72, QED 0.77
Compound (SMILES): c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: UYWWLYCGNNCLKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: DNTAGIKAURJNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 490.43, ALogP 5.34, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): COc1ccc(N2CCC(c3cccc(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: LKRQSZRVBOAONH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 428.96, ALogP 4.73, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: YPJXERWSOZSIOO-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 338.3, ALogP 4.33, HBA 2, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)/C1=C/c1ccc(O)cc1
InChIKey: SXBULDIKCMKRBS-FOWTUZBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against human A431 cell line overexpressing EGFR at 20 uM
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 308.34, ALogP 2.53, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)=CCN1c1ccc(N2CCCC2)c(OCCN2CCCCC2)c1
InChIKey: NVZQFZXHIBKGBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.47, ALogP 5.89, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: UEHSTGDQZXUEEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAOA
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 404.38, ALogP 2.06, HBA 6, HBD 2, PSA 118.62, QED 0.39
Compound (SMILES): COc1ccc(N2CCC(c3ccc(F)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: BOZMBSXPGWBGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.51, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): Cc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WAISWJFIOBYKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.41, ALogP 5.69, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: DUTQYXPXGOBWIZ-FQEVSTJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.42, ALogP 4.96, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: UHZDMCREDJRFHQ-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.36, ALogP 5.11, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O
InChIKey: IDRHXERJIOHEIJ-SIBCGJTDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.36, ALogP 1.85, HBA 6, HBD 3, PSA 105.72, QED 0.67
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GNYOCTRDIDPLTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.49, ALogP 4.13, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(C(F)(F)F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: JNVKKGBLLXCMIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.5, ALogP 5.01, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: JGNSVZMFJXGDJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 4.3, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Br)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: HYDQDKYUFHPZTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.4, ALogP 4.75, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): O=C(NCCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: CGFYQXPNMWDLDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAOA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.43, ALogP 2.84, HBA 6, HBD 2, PSA 118.62, QED 0.34
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCNC(=O)c3cc4ccc(OC)cc4oc3=O)c(=O)oc2c1
InChIKey: WTKLINDFPHNGIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAOA
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.48, ALogP 2.86, HBA 8, HBD 2, PSA 137.08, QED 0.27
Compound (SMILES): CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: PAWKAQIJLUOCNH-MRXNPFEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 300.74, ALogP 3.47, HBA 3, HBD 1, PSA 62.82, QED 0.88
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: JUJZUIOYNCJJLQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 345.2, ALogP 3.62, HBA 3, HBD 1, PSA 62.82, QED 0.86
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(F)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: UEYHBSRIZRVAPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.49, ALogP 4.13, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C(F)(F)F)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: IXRKOSBWZWRRSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 460.5, ALogP 5.01, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: RODPJHJYOSGHIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.97, ALogP 4.89, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): O=C(NCCCCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: QFZMRUJJVOEYDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAOA
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.49, ALogP 3.62, HBA 6, HBD 2, PSA 118.62, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: WIGUZCABIKOWPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAOA
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 452.42, ALogP 4.4, HBA 6, HBD 2, PSA 118.62, QED 0.39
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: QFWCWQVDLDGJME-MRXNPFEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 334.3, ALogP 3.83, HBA 3, HBD 1, PSA 62.82, QED 0.86
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: BZQBJHJYQYGIHL-GOSISDBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.35, ALogP 4.61, HBA 3, HBD 1, PSA 62.82, QED 0.87
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/C2CCCC2)c1O
InChIKey: ODDYNFJMZKNMIO-AXPXABNXSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 343.38, ALogP 1.46, HBA 6, HBD 3, PSA 105.72, QED 0.78
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIKey: MLNJWPGFXYKPAF-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.54, ALogP 5.2, HBA 4, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): Oc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: REOGMBVECOGANJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: PYRWEZBEXFMUHH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC[C@]12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BCIVLSCOJWTHHI-QGZVFWFLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 266.34, ALogP 3.65, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): CCCCC12CCC(=O)C(C3CC3)=C1c1ccc3[nH]ncc3c1C2
InChIKey: PBKRGGSLHOYZBI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 320.44, ALogP 4.82, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc3[nH]nc(Cl)c3c1C2
InChIKey: IJDXCHAXEHQCAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 300.79, ALogP 4.31, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc3[nH]nc(Br)c3c1C2
InChIKey: FCVQDTUGTAOWJA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 345.24, ALogP 4.41, HBA 2, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: KIPXABSMDXYYEY-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 304.75, ALogP 3.97, HBA 2, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): N#Cc1ccc(Nc2c(O)c(=O)/c2=N\c2ccccc2)c(O)c1
InChIKey: BOQJQGXQTSTUFZ-RGEXLXHISA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.29, ALogP 2.18, HBA 6, HBD 3, PSA 105.71, QED 0.64
Compound (SMILES): CCN(CC)CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: AHGJZJCKZYITJQ-HMZBKAONSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.55, ALogP 6.62, HBA 4, HBD 0, PSA 45.14, QED 0.31
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)=CCN1c1ccc(OC(F)(F)F)c(OCCN2CCCCC2)c1
InChIKey: NYOBYAUHHCOTRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 515.36, ALogP 6.19, HBA 4, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1C#Cc1cccc(CN(C)C)n1
InChIKey: WTASGERIOJEFKB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 523.59, ALogP 4.74, HBA 9, HBD 1, PSA 101.76, QED 0.33
Compound (SMILES): CCCC12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: JMWDSHMQJWYUJH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 280.37, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.9
Compound (SMILES): CCCCC12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: CYXNVXKPDKUFJA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 294.4, ALogP 4.43, HBA 2, HBD 1, PSA 45.75, QED 0.91
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(Br)cc5)ccc4c3=O)cn2)C1
InChIKey: WVSHVBGLHZFHAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.4, ALogP 5.42, HBA 5, HBD 0, PSA 49.58, QED 0.38
Compound (SMILES): CCc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIKey: KHZXHCLAAWWJGQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 439.56, ALogP 5.22, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CC2)C(O)O1
InChIKey: SCTGHADBUZBWKS-MBIQTGHCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 397.39, ALogP 0.13, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): CCN(CC)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: UKWUFMOOIOETEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 574.61, ALogP 6.33, HBA 7, HBD 1, PSA 93.42, QED 0.24
Compound (SMILES): CCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: OKBAPMZESMJOQK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 560.58, ALogP 5.94, HBA 7, HBD 1, PSA 93.42, QED 0.28
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(/C=C/CO)c1=O
InChIKey: QOUIYVYOOWHXCY-LDFOKQKMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 645.92
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(I)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: FVRQVZYPSNYTBT-JCLLXNLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%.
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 715.76
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(Cl)c(Cl)c5)s4)c2C3)CC1
InChIKey: LWAMOKCDAHOWOM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 581.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.5, QED 0.24
Compound (SMILES): c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)cn1
InChIKey: AQFXVMZZFFFSCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 by HTRF assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 318.41, ALogP 3.95, HBA 4, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC
InChIKey: SUACYXRSGYYBGT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition HPTPA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.44, ALogP 2.02, HBA 6, HBD 2, PSA 119, QED 0.39
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1
InChIKey: JFLHGPMUAZJVGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 479.5, ALogP 5.68, HBA 5, HBD 0, PSA 49.58, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIKey: AQOMUAHMBWMUKN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 441.53, ALogP 4.67, HBA 6, HBD 0, PSA 58.81, QED 0.45
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
InChIKey: WLLZIGJHUQLYKB-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 581.67, ALogP 4.16, HBA 8, HBD 3, PSA 149.44, QED 0.16
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCC/N=C(\NC#N)NCCCOc3cccc(CN4CCCCC4)c3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: GFJYCIFKTFCPQN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig H2R
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 945.29, ALogP 8.33, HBA 9, HBD 3, PSA 165.23, QED 0.01
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: PZFQGJHKEDEFIP-RWDFPFHBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity against LFES-evoked contraction of Wistar rat vas deferens
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1367.58
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MQWVPDARSJDVSG-RWDFPFHBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity against LFES-evoked contraction of Wistar rat vas deferens in presence of naloxone
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1367.58
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3cn(C)c4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: HJIIGHOMSAWNSK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.99, ALogP 5.06, HBA 5, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): O=C1CCCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: DQOHQFYLWISJMK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.52, ALogP 4.85, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN(C)C)cc1)C2=O
InChIKey: RQRUABSSKUUZEJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492.58, ALogP 4.84, HBA 7, HBD 1, PSA 93.42, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1
InChIKey: OLLCPXMBOYVHAF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 by HTRF assay
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.49, ALogP 3.46, HBA 4, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)s2)c1
InChIKey: XXYYDISQRRATPH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5Cl)ccc4c3=O)cn2)C1
InChIKey: DBDZPSIDZCVRCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.4, ALogP 5.97, HBA 5, HBD 0, PSA 49.58, QED 0.36
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: SBHTXFNOFYZUNA-IECOIUDPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity against LFES-evoked contraction of Wistar rat vas deferens
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1353.56
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CN)C(N)=O
InChIKey: FDTFGXUGYFYZGF-UTNQKCLGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity against LFES-evoked contraction of Wistar rat vas deferens
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1297.45
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O
InChIKey: KQEYNZWYFCBEOF-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 647.94
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CCN(C(C)=O)CC4)cc3)cc2)CC1
InChIKey: CJFGHABBIYKHNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.58, ALogP 2.68, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
InChIKey: XUETZMWXHDGAOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 391.56, ALogP 4, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CNC1CCCCC1
InChIKey: MGEHNFSMBKQYIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 362.56, ALogP 5.76, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3ccccc3Cl)s2)CC1
InChIKey: LPMGFAMWKXULFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 3842 nM (pChEMBL 5.420000076293945)
Descriptors: MW 547.13, ALogP 5.77, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: KZKYYGSZDVZKNJ-XDSPWSPCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1/138Lys reverse transcriptase (RT) using [3H]dGTP as a radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 603.89
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIKey: JVDKHRYLSLCTBR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 518.62, ALogP 5.37, HBA 7, HBD 1, PSA 93.42, QED 0.34
Compound (SMILES): Cc1cc(I)ccc1Nc1snc(O)c1/C(N)=N/C(C)C
InChIKey: KKHKXUJWGUMATN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 416.29, ALogP 3.62, HBA 5, HBD 3, PSA 83.53, QED 0.4
Compound (SMILES): CC(C)/N=C(\N)c1c(O)nsc1Nc1ccc(I)cc1Cl
InChIKey: FQOBLOHRHRCTMT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.71, ALogP 3.96, HBA 5, HBD 3, PSA 83.53, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: JBIAJPDELARJKZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(Oc5ccccc5)ccc4c3=O)cn2)C1
InChIKey: AXVWTTUGPPVVFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 427.5, ALogP 4.79, HBA 6, HBD 0, PSA 58.81, QED 0.46
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(Oc5ccc(F)cc5)ccc4c3=O)cn2)C1
InChIKey: WSQVGZGGLQLIDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.49, ALogP 4.93, HBA 6, HBD 0, PSA 58.81, QED 0.43
Compound (SMILES): c1cc(-c2ccc(CCN3CCCCC3)cc2)ccc1CCN1CCCCC1
InChIKey: NXADGRVVCCIRJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 376.59, ALogP 5.41, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): CCN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1)C(=O)Nc1cccc(C)c1
InChIKey: SYPCNIVYAZIDIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 540.74, ALogP 5.82, HBA 5, HBD 2, PSA 67.5, QED 0.27
Compound (SMILES): CCOC(Cc1cccc2c1ccn2CCCc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: DKDATBYVPQYIRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.52, ALogP 5.27, HBA 5, HBD 1, PSA 77.49, QED 0.37
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3F)oc2C)c1)C(=O)O
InChIKey: OEAWGOQTYLNWOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.46, ALogP 4.82, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): COCCN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1)C(=O)Nc1cccc(C)c1
InChIKey: JPWOUJQSSZSAEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 570.76, ALogP 5.45, HBA 6, HBD 2, PSA 76.73, QED 0.25
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCOCC5)cc3)CC4)cc12
InChIKey: WLRAVKVAWRRKIZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 588.59, ALogP 5.32, HBA 8, HBD 1, PSA 102.65, QED 0.3
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCNCC5)cc3)CC4)cc12
InChIKey: KZAQAXHOSKDNPX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 587.61, ALogP 4.89, HBA 8, HBD 2, PSA 105.45, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccccc2-c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc6onc(N)c6c5)c4C3=O)cc2)CC1
InChIKey: ASRYKRVWPDUVJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 601.63, ALogP 5.23, HBA 8, HBD 1, PSA 96.66, QED 0.29
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3F)CC4)cc12
InChIKey: BABFXZTUINNAIF-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 606.58, ALogP 5.19, HBA 8, HBD 2, PSA 113.65, QED 0.26
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
InChIKey: BGSMHNHLTFKRFT-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 534.62, ALogP 4.34, HBA 8, HBD 2, PSA 113.65, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIKey: SHOGGUIWMZFVFY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 268.4, ALogP 3.48, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): c1cc(-c2ccc(CNC3CCCCC3)cc2)ccc1CNC1CCCCC1
InChIKey: DEHUWVFAQOAJBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.59, ALogP 6.2, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)cc1
InChIKey: URBCBEUOQKQHNA-SFVWDYPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.38, ALogP -0.32, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCCN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1)C(=O)Nc1cccc(C)c1
InChIKey: IQDKZLHBQUEUDC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 554.76, ALogP 6.21, HBA 5, HBD 2, PSA 67.5, QED 0.24
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3C)oc2C)c1)C(=O)O
InChIKey: QWORIWQTCIYNKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 4.99, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O
InChIKey: PAWOPJKHTZCKMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.91, ALogP 5.34, HBA 5, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1cccc(Cl)c1Cl
InChIKey: MTLKDHYIODZMOW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK-1
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.25, ALogP 2.99, HBA 6, HBD 4, PSA 103.76, QED 0.48
Compound (SMILES): CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2nncc2C(N)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIKey: MJQIHSQWSVBLDS-ZRAXVTTISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 575.84
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccccc5)ccc4c3=O)cn2)C1
InChIKey: DYRNKMXKRHDTNQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 411.51, ALogP 4.66, HBA 5, HBD 0, PSA 49.58, QED 0.49
Compound (SMILES): CCCCCNCc1ccc(-c2ccc(CNCCCCC)cc2)cc1
InChIKey: WKHHRHIRSPSWRO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.57, ALogP 5.91, HBA 2, HBD 2, PSA 24.06, QED 0.44
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCC2)C(O)O1
InChIKey: BFIRSNDOLOQSCL-BUSXIPJBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.41, ALogP 0.52, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCC2)C(O)O1
InChIKey: DTTAJUUHYNZZIM-BUSXIPJBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.41, ALogP 0.52, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCCC2)c1
InChIKey: DHFMYIAYFNTKBH-MBIQTGHCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.44, ALogP 0.46, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC)oc2C)c1)C(=O)O
InChIKey: UVONRKUHROLAFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.49, ALogP 4.69, HBA 6, HBD 1, PSA 86.72, QED 0.41
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC(C)C)oc2C)c1)C(=O)O
InChIKey: JLVNHOJWHCMXNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.55, ALogP 5.47, HBA 6, HBD 1, PSA 86.72, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: LXRJTIDYGSKQHZ-RRZZWSPOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 603.89
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HHOVRZGUSBMKKU-ZDUSSCGKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.37, ALogP 3.85, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(F)cc5)ccc4c3=O)cn2)C1
InChIKey: SLQUSFKXKMWFSQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.5, ALogP 4.8, HBA 5, HBD 0, PSA 49.58, QED 0.47