lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: PSFCSJFDOABCBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.44, ALogP 5.93, HBA 4, HBD 0, PSA 42.01, QED 0.48
Compound (SMILES): CC[C@@]12CCC(=O)C(C3CC3)=C1c1ccc3[nH]ncc3c1C2
InChIKey: IJPBFHTWSZYEKH-IBGZPJMESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 292.38, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.91
Compound (SMILES): COc1ccc(C2(C)CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: ODINENOTSWRONR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 477.43, ALogP 5.56, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc(C2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: MPCUXOCFSYGKRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.51, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): Fc1ccc(Cn2ccnc2)cc1
InChIKey: LOHJXVMUYVDWOW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(Cn2ccnc2)cc1
InChIKey: RPLWYOLCHGTNSX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 192.65, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): CC[C@@]12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BCIVLSCOJWTHHI-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 266.34, ALogP 3.65, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C(C)C)CC1
InChIKey: UXRQRZIFXJASNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 503.47, ALogP 6.18, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WWRSAUZXHNFXNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 463.41, ALogP 5.39, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): CC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: XZYKSPRADMGNHO-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 331.21, ALogP 3.98, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: WREWYZJKMRIQMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 491.46, ALogP 6.02, HBA 4, HBD 0, PSA 42.01, QED 0.47
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C(C)C)CC1
InChIKey: VBEOBBGCDHWKJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.49, ALogP 6.27, HBA 4, HBD 0, PSA 42.01, QED 0.42
Compound (SMILES): COc1ccc(C2=CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: IVMHXRSBRWFJOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.39, ALogP 5.3, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1
InChIKey: QXOYAOAGWAQJLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.53, ALogP 4, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): Brc1ccc(Cn2ccnc2)cc1
InChIKey: MZJSYLIOMLCYIS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): Ic1ccc(Cn2ccnc2)cc1
InChIKey: WZKZRSOWLZKJCL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.1, ALogP 2.54, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): Cc1ccc(Cn2ccnc2)cc1
InChIKey: DQXGQHAFADWCKG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: LMZMJYFRBVPBFO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.44, ALogP 4.15, HBA 5, HBD 3, PSA 85.61, QED 0.54
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C(F)(F)F)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: LZNZFJIUOFWRID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 474.52, ALogP 5.25, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Br)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: PIHSAFOOPMCGOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.42, ALogP 5, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2CCC(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: ZSRLHNGSNTZMLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 412.51, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): COc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: OYIQCZLWRTXCFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.43, ALogP 5.56, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl
InChIKey: FINDBNMUHODKEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.97, ALogP 4.65, HBA 5, HBD 0, PSA 51.24, QED 0.58
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: JRYQEJUKNHQEBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 424.54, ALogP 4.09, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: XFISOJLRJCTUFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.97, ALogP 4.89, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): COc1ccc(N2CCC(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl
InChIKey: GYUCHOAOLXQDQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.99, ALogP 4.74, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(F)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: QZGXUSFBFQTKDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 467.82, ALogP 6.03, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(F)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: YOCKKGSQLPUMJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.38, ALogP 6.28, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: UYWWLYCGNNCLKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 45540 nM (pChEMBL 4.340000152587891)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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: Inhibition of EGFR-mediated polyGAT phosphorylation at 10 uM
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.47, ALogP 5.89, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): COc1ccc(N2CCC(c3ccc(F)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: BOZMBSXPGWBGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 100 nM (pChEMBL 7)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.41, ALogP 5.69, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GNYOCTRDIDPLTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 471.4, ALogP 4.75, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: JUJZUIOYNCJJLQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.97, ALogP 4.89, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: QFWCWQVDLDGJME-MRXNPFEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 334.3, ALogP 3.83, HBA 3, HBD 1, PSA 62.82, QED 0.86
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIKey: MLNJWPGFXYKPAF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA 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), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method
Measurement: IC50 = 17330 nM (pChEMBL 4.760000228881836)
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: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.34, ALogP 3.65, HBA 2, HBD 1, PSA 45.75, QED 0.86
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 515.36, ALogP 6.19, HBA 4, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CC2)C(O)O1
InChIKey: SCTGHADBUZBWKS-MBIQTGHCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.39, ALogP 0.13, HBA 6, HBD 4, PSA 133.83, QED 0.33
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: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 407.44, ALogP 2.02, HBA 6, HBD 2, PSA 119, QED 0.39
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
InChIKey: WLLZIGJHUQLYKB-NDEPHWFRSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 581.67, ALogP 4.16, HBA 8, HBD 3, PSA 149.44, QED 0.16
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 in presence of naloxone
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1367.58
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1
InChIKey: OLLCPXMBOYVHAF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by HTRF assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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: 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 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
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: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 647.94
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
InChIKey: XUETZMWXHDGAOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 603.89
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: JBIAJPDELARJKZ-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 = 2897 nM (pChEMBL 5.539999961853027)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 570.76, ALogP 5.45, HBA 6, HBD 2, PSA 76.73, QED 0.25
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIKey: SHOGGUIWMZFVFY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 = 59 nM (pChEMBL 7.230000019073486)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.91, ALogP 5.34, HBA 5, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CCCCCNCc1ccc(-c2ccc(CNCCCCC)cc2)cc1
InChIKey: WKHHRHIRSPSWRO-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 = 758.58 nM (pChEMBL 6.119999885559082)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.49, ALogP 4.69, HBA 6, HBD 1, PSA 86.72, QED 0.41
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HHOVRZGUSBMKKU-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.37, ALogP 3.85, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CN1CCCCC1
InChIKey: KPTFXOABKWRVBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 348.53, ALogP 5.33, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCC2)c1
InChIKey: QVKRFRPFNMDNDV-KNVGNIICSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP -0.23, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCC2)c1
InChIKey: KCRNUZMQICHQKW-KNVGNIICSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 0.07, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCCC2)C(O)O1
InChIKey: CYHOOSOSVKYWRO-DIMJTDRSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.47, ALogP 1.3, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCCC2)C(O)O1
InChIKey: LOJXWZZKZBDWBG-DIMJTDRSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.47, ALogP 1.3, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cccc(Cl)c3)oc2C)c1)C(=O)O
InChIKey: HMMQETYZLNQVSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.91, ALogP 5.34, HBA 5, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1
InChIKey: YJOMLCNZKKWNEJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 498.66, ALogP 4.78, HBA 5, HBD 3, PSA 76.29, QED 0.32
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(Cl)cc(Cl)c3)oc2C)c1)C(=O)O
InChIKey: RQMKNZHMAWCBJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.36, ALogP 5.99, HBA 5, HBD 1, PSA 77.49, QED 0.34
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O
InChIKey: PMZZWDLQGMUYFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.52, ALogP 4.7, HBA 7, HBD 1, PSA 95.95, QED 0.36
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: FRXZFZIGKFKFEX-OZKKROLDSA-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 MT-4 cell culture by 50%.
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 645.92
Compound (SMILES): CCOC(=O)CC(Cc1ccc(NS(=O)(=O)O)cc1)(C(=O)OC)C(=O)OC.N
InChIKey: XVHATUZEZROUEN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.41, ALogP 0.73, HBA 8, HBD 2, PSA 145.3, QED 0.26
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: SYMZTHSEBKAOLU-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 786 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCN=C(N)N)CC2)c1
InChIKey: NPESCRHIOZPAOX-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.76, ALogP 0.44, HBA 7, HBD 7, PSA 235.87, QED 0.09
Compound (SMILES): COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: YWFZFITXRIAXKW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.39, ALogP 3.14, HBA 5, HBD 2, PSA 77.29, QED 0.76
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)NCCN)CC2)c(C(C)C)c1
InChIKey: TUMAXVUNGVRGFA-LJAQVGFWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 626.87, ALogP 3.54, HBA 6, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)NCCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: VICVHWDAOZFSIP-LJAQVGFWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 668.91, ALogP 2.86, HBA 6, HBD 6, PSA 209.85, QED 0.1
Compound (SMILES): Nc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: VTGWHEQVLMWYAW-DNQXCXABSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 372.51, ALogP 4.74, HBA 3, HBD 2, PSA 47.28, QED 0.61
Compound (SMILES): O=c1ccn(COCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: QEKAGWDUKXATPZ-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase I117A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.49, ALogP 3.52, HBA 5, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCNCC2)c(C(C)C)c1
InChIKey: KFBQPRUUOPSVGX-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 541.76, ALogP 3.66, HBA 5, HBD 4, PSA 128.38, QED 0.27
Compound (SMILES): Nc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: VTGWHEQVLMWYAW-ZEQRLZLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.51, ALogP 4.74, HBA 3, HBD 2, PSA 47.28, QED 0.61
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
InChIKey: OQKKLDHMNWLVNH-CYXNTTPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43
Compound (SMILES): Oc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-ISKFKSNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): O=c1ccn(CCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: FFJOPHQHIVRWNN-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase K96A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.51, ALogP 3.51, HBA 4, HBD 2, PSA 66.89, QED 0.34
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)nc2c1=O
InChIKey: MQFLPQUECNRXNT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 439.5, ALogP 1.97, HBA 6, HBD 3, PSA 129.71, QED 0.41
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-UPVQGACJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIKey: UJBRKEMHKNOCKI-AOYPEHQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.53, ALogP 5.64, HBA 2, HBD 2, PSA 37.05, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: QSDNRPCVPAZXSX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.42, ALogP 3.69, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: RTRAJNFJVAMWRW-QFIPXVFZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.67, ALogP 0.34, HBA 7, HBD 6, PSA 197.49, QED 0.18
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CN)CC2)c(C(C)C)c1
InChIKey: VOGZXZRPMAOGPW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 598.81, ALogP 2.86, HBA 6, HBD 4, PSA 162.68, QED 0.23
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: CPIYDJBFUUZJPG-LJAQVGFWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 668.91, ALogP 2.95, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)CCN)CC2)c(C(C)C)c1
InChIKey: ILZXXPBHWISQSX-LJAQVGFWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 626.87, ALogP 3.64, HBA 6, HBD 4, PSA 162.68, QED 0.21
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)CC1
InChIKey: MWSPRZRMYFBDLK-NDEPHWFRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 628.76, ALogP 1.71, HBA 6, HBD 6, PSA 198.56, QED 0.09
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2c1=O
InChIKey: UZYVMMMONZXOCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 453.52, ALogP 2.01, HBA 6, HBD 3, PSA 129.71, QED 0.38
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIKey: UJBRKEMHKNOCKI-AHWVRZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.53, ALogP 5.64, HBA 2, HBD 2, PSA 37.05, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-ISKFKSNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCN)CC2)c1
InChIKey: FPBMUTVWKLSSHT-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 557.72, ALogP 1.13, HBA 7, HBD 6, PSA 197.49, QED 0.16
Compound (SMILES): COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cc3C2)cc1.[Na+]
InChIKey: VJIDJIHPACCJGS-CZLOGHIXSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.55, ALogP 3.54, HBA 6, HBD 1, PSA 70.08, QED 0.57
Compound (SMILES): CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: DQJNUZLNTOXAIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 516.56, ALogP 5.83, HBA 5, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1
InChIKey: LGWFAAILRNJWJB-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5HT3 receptor
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91