lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC2CCOCC2)cc1
InChIKey: CGTBJUIELRPANN-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 618.74, ALogP 6.27, HBA 7, HBD 3, PSA 119.08, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC2CCOCC2)cc1
InChIKey: CGTBJUIELRPANN-XIFFEERXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 618.74, ALogP 6.27, HBA 7, HBD 3, PSA 119.08, QED 0.16
Compound (SMILES): Cc1nnn(CCC[C@@H](C)N(c2cc(Cl)ccc2CO)S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: BWJYKQSJJANRCK-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 484.41, ALogP 3.84, HBA 7, HBD 1, PSA 101.21, QED 0.5
Compound (SMILES): C[C@H](CCCn1nnc(-c2ccccc2)n1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVHVYGYHHUQZQQ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.48, ALogP 5.2, HBA 7, HBD 1, PSA 101.21, QED 0.29
Compound (SMILES): C[C@H](CCCn1nnc(N(C)C)n1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LEERYLWKBDZOAT-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 513.45, ALogP 3.6, HBA 8, HBD 1, PSA 104.45, QED 0.44
Compound (SMILES): Cc1nnnn1CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BAPPJDHHRPNBPT-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 484.41, ALogP 3.84, HBA 7, HBD 1, PSA 101.21, QED 0.5
Compound (SMILES): C[C@H](CCCn1nnnc1-c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRNZZLQGTBMWPX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.48, ALogP 5.2, HBA 7, HBD 1, PSA 101.21, QED 0.29
Compound (SMILES): C[C@H](CCCn1nnnc1N(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YZUZOPGLOYYWKD-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 513.45, ALogP 3.6, HBA 8, HBD 1, PSA 104.45, QED 0.44
Compound (SMILES): COc1cc(Br)c2c(c1)NC(=O)C(C)(c1ccccc1)C2=O
InChIKey: PMNPFAQQRRXRTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 360.21, ALogP 3.55, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1cc2c(c(OC)c1)C(=O)C(C)(c1ccccc1)C(=O)N2
InChIKey: JAZAKAQKSVJPJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 311.34, ALogP 2.8, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): CN(C)c1cc(Cl)c2c(c1)NC(=O)C(C)(c1ccccc1)C2=O
InChIKey: XSTDTSSYRYDXIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.8, ALogP 3.5, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: YKYXAHIQYWIJPR-PNTFMKQHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 515.68, ALogP 2.22, HBA 6, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: ARWMRRUIIHCDKG-PWUSVURUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 563.74, ALogP 3.37, HBA 6, HBD 5, PSA 122.8, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: PVDHVIVUNLQJLY-RRPNLBNLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.66, ALogP 3.87, HBA 5, HBD 4, PSA 93.7, QED 0.38
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCCC2)cc(N2CCCC2=O)c1
InChIKey: MWGLTIRECTZMSF-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 506.69, ALogP 4.26, HBA 5, HBD 4, PSA 93.7, QED 0.34
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)cc(N2CCCC2=O)c1
InChIKey: NTZXVJXVQDVOLV-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 478.64, ALogP 3.48, HBA 5, HBD 4, PSA 93.7, QED 0.4
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCSCC2)cc(N2CCCC2=O)c1
InChIKey: JKMKQSJNAYENGT-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 510.7, ALogP 3.43, HBA 6, HBD 4, PSA 93.7, QED 0.37
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: CLVVTNIMNXEYMC-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 506.69, ALogP 4.12, HBA 5, HBD 4, PSA 93.7, QED 0.35
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)CCCC(C)C)cc(N2CCCC2=O)c1
InChIKey: KEYMCXPYOIICBR-DBUNYZNWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 522.73, ALogP 4.75, HBA 5, HBD 4, PSA 93.7, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1
InChIKey: BNTVCVCCNARYIP-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 536.76, ALogP 5.14, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCCCC(C)C)cc(N2CCCC2=O)c1
InChIKey: KDFMFNIYGTUGIZ-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.71, ALogP 4.36, HBA 5, HBD 4, PSA 93.7, QED 0.27
Compound (SMILES): CCCCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(N2CCCC2=O)c1
InChIKey: SZYBPAXICZXZGW-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 522.73, ALogP 4.9, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)COCC(C)C)cc(N2CCCC2=O)c1
InChIKey: DXLLAPMROUKAHN-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.73, ALogP 3.99, HBA 6, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: QPGDTFHILHXFBQ-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 568.64, ALogP 4.76, HBA 5, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCC2=O)c1
InChIKey: ANZORHSSNYTZOP-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 530.67, ALogP 3.75, HBA 6, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCC2=O)c1
InChIKey: QJHJEVHSBAUDFK-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 500.64, ALogP 3.74, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: ZDVISXXOPXEHTP-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 596.69, ALogP 5.49, HBA 5, HBD 4, PSA 93.7, QED 0.22
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2OC)cc(N2CCCC2=O)c1
InChIKey: PTIGXNFGODXOBH-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 530.67, ALogP 3.75, HBA 6, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(OC)cc2)cc(N2CCCC2=O)c1
InChIKey: VPCVRIRYKSQLQR-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 530.67, ALogP 3.75, HBA 6, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2ccccc2)cc(N2CCCC2=O)c1
InChIKey: SFMOCUPWKLWIBH-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.62, ALogP 4.06, HBA 5, HBD 4, PSA 93.7, QED 0.33
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccccc2)cc(N2CCCC2=O)c1
InChIKey: SRVJEHDGKSXUGW-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.67, ALogP 3.78, HBA 5, HBD 4, PSA 93.7, QED 0.26
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]2CCc3ccccc32)cc(N2CCCC2=O)c1
InChIKey: NLSNSOOHLJWWBV-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.68, ALogP 4.22, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): CC1(c2ccc(I)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: ICQDNANFHUWEGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 446.07, ALogP 4.69, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H]2CCc3ccccc32)cc(N2CCCC2=O)c1
InChIKey: NLSNSOOHLJWWBV-DYIKCSJPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 34670 nM (pChEMBL 4.460000038146973)
Descriptors: MW 526.68, ALogP 4.22, HBA 5, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): CC1(c2ccc(Cl)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: PTLBIFOZYYQURA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.62, ALogP 4.74, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC1(c2ccc(Br)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: OISHCFVZAWAQKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.07, ALogP 4.85, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): CC1(c2cccc(O)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: MUALJDCOWOWPTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.17, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): COc1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1
InChIKey: MPHIFJCITUWVMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 350.2, ALogP 4.09, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: LDQVCKQENSZRBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 336.17, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CC1(c2ccc([N+](=O)[O-])cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: ODNSDCXUXSTFHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.17, ALogP 3.99, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): CC1(c2ccc(N)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: ZXMBMQDHWDFNAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 335.19, ALogP 3.67, HBA 3, HBD 2, PSA 72.19, QED 0.62
Compound (SMILES): CNc1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1
InChIKey: UJVGCRMWOCTARW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 349.22, ALogP 4.13, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CN(C)c1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1
InChIKey: JOPUNRLKCLQDOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.24, ALogP 4.15, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCNc1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1
InChIKey: MPHKWUBLVAYZKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.24, ALogP 4.52, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1
InChIKey: PSUUEBWZTJTEDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 391.3, ALogP 4.93, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CC1(c2cccc(OCc3ccccc3)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: QASCBWTWFDWZJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.3, ALogP 5.67, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COc1ccc(C2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1[N+](=O)[O-]
InChIKey: LGLKATODTQDQGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.2, ALogP 4, HBA 5, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): CC1(c2ccc(O)c([N+](=O)[O-])c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: DKLDLVBOAWNIDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.17, ALogP 3.7, HBA 5, HBD 2, PSA 109.54, QED 0.47
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(OC)c3)CCCCC2)cc(N2CCCC2=O)c1
InChIKey: WSYWLGZDHCWXRB-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.79, ALogP 5.41, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): CC1(c2ccc(OCc3ccccc3)c(Br)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: CFFNCYWPIHCZQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.2, ALogP 6.43, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: QNEVJIWNSZTEGF-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.64, ALogP 4.64, HBA 6, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): CC1(c2ccc(O)c(Br)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: FDWPVMCZIQXWLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 415.07, ALogP 4.55, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(Cl)c2)cc(N2CCCC2=O)c1
InChIKey: ZYPHKMBWKDJJOF-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 535.09, ALogP 4.39, HBA 5, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCC2=O)c1
InChIKey: YREYFYQYLVEDKG-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.7, ALogP 3.75, HBA 7, HBD 4, PSA 112.16, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)n2)cc(N2CCCC2=O)c1
InChIKey: NBDKAUCCFLDJRV-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 531.66, ALogP 3.14, HBA 7, HBD 4, PSA 115.82, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCC2=O)c1
InChIKey: VQBBFJFTEHVVJZ-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 46770 nM (pChEMBL 4.329999923706055)
Descriptors: MW 518.66, ALogP 2.95, HBA 7, HBD 4, PSA 111.52, QED 0.28
Compound (SMILES): COc1ccc([C@]2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1
InChIKey: MPHIFJCITUWVMO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 350.2, ALogP 4.09, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc([C@@]2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1
InChIKey: MPHIFJCITUWVMO-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.2, ALogP 4.09, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)O)cc1
InChIKey: GAMPPXBDIFOQMZ-VMPREFPWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 576.72, ALogP 3.29, HBA 6, HBD 2, PSA 110.26, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)CC1
InChIKey: CFXNSLXHWYNOJM-YTMVLYRLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 606.75, ALogP 3.3, HBA 7, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): COc1cccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)C(=O)O)cc3)CC2)c1
InChIKey: FPQBJCFWZGCTHD-KYJUHHDHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 606.75, ALogP 3.3, HBA 7, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)C(=O)O)cc3)CC2)cc1
InChIKey: JRJYASJXABFMAT-KYJUHHDHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 606.75, ALogP 3.3, HBA 7, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(C)cc4)C(=O)O)cc3)CC2)cc1
InChIKey: BOZBYFDEPITTPF-KYJUHHDHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 590.75, ALogP 3.6, HBA 6, HBD 2, PSA 110.26, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4cccc(C)c4C)CC3)cc2)C(=O)O)cc1
InChIKey: RJMUZBGFVXULMJ-SMCANUKXSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 604.77, ALogP 3.9, HBA 6, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccc(-c5ccccc5)cc4)CC3)cc2)C(=O)O)cc1
InChIKey: LLULTILUFGKYFX-PXLJZGITSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 652.82, ALogP 4.95, HBA 6, HBD 2, PSA 110.26, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)C(=O)O)cc1
InChIKey: WKOSSYRAWDMPBE-VMPREFPWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 621.72, ALogP 3.2, HBA 8, HBD 2, PSA 153.4, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccccc4C#N)CC3)cc2)C(=O)O)cc1
InChIKey: JKNAIRNASBFJCR-JDXGNMNLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 601.73, ALogP 3.16, HBA 7, HBD 2, PSA 134.05, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ncccn4)CC3)cc2)C(=O)O)cc1
InChIKey: ULIGFGCKRRTCOA-UIOOFZCWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 578.7, ALogP 2.08, HBA 8, HBD 2, PSA 136.04, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4cnccn4)CC3)cc2)C(=O)O)cc1
InChIKey: QYLBKXAXCZCWNI-UIOOFZCWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 578.7, ALogP 2.08, HBA 8, HBD 2, PSA 136.04, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)O)cc1
InChIKey: KXDHHOHONIXTFW-SVBPBHIXSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 577.71, ALogP 2.68, HBA 7, HBD 2, PSA 123.15, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(C)CC3)cc2)C(=O)O)cc1
InChIKey: CUJUCMOKDGIBMR-ZEQRLZLVSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 514.65, ALogP 1.71, HBA 6, HBD 2, PSA 110.26, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C(=O)O)cc1
InChIKey: VWDASDWMYRCPOB-KYJUHHDHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 590.75, ALogP 3.28, HBA 6, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)CC1
InChIKey: TZXKLMVMNJVFHX-SVBPBHIXSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 600.74, ALogP 2.04, HBA 8, HBD 2, PSA 136.56, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: VSDOKMSXOUYHRM-NSOVKSMOSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 562.69, ALogP 2.98, HBA 6, HBD 2, PSA 110.26, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: KXHIBDMMVZVZBW-LSYYVWMOSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 607.69, ALogP 2.89, HBA 8, HBD 2, PSA 153.4, QED 0.26
Compound (SMILES): N#Cc1ccccc1N1CCN(c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)CC1
InChIKey: ALXNISHJJRZATF-YTMVLYRLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 587.7, ALogP 2.85, HBA 7, HBD 2, PSA 134.05, QED 0.39
Compound (SMILES): N#Cc1ccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccccc4)C(=O)O)cc3)CC2)cc1
InChIKey: POPRDNSEBXLJLF-VMPREFPWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 587.7, ALogP 2.85, HBA 7, HBD 2, PSA 134.05, QED 0.39
Compound (SMILES): N#Cc1cccc(C#N)c1N1CCN(c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)CC1
InChIKey: LTYMJLTXGNXFIQ-VMPREFPWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 612.71, ALogP 2.72, HBA 8, HBD 2, PSA 157.84, QED 0.37
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccccc4)C(=O)O)cc3)CC2)s1
InChIKey: FIDSZJIEJDCVCK-UIOOFZCWSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 610.76, ALogP 3.24, HBA 8, HBD 2, PSA 127.33, QED 0.34
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: LIKCFBAAJFMUJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.53, ALogP 7.36, HBA 4, HBD 1, PSA 76.49, QED 0.21
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2CCN(c3cnccn3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: ANNOKGXWULWTGK-DQEYMECFSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 564.67, ALogP 1.77, HBA 8, HBD 2, PSA 136.04, QED 0.4
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)ccc(-c3cccc(OCc4ccc(C(Cc5ccccc5)C(=O)O)cc4)c3)c2c1
InChIKey: GXMUAXSMPDAKHA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 631.65, ALogP 9.14, HBA 4, HBD 1, PSA 76.49, QED 0.15
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: XUKMLGOSDAVWPM-DQEYMECFSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 554.67, ALogP 1.71, HBA 6, HBD 2, PSA 127.33, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(CC(C(=O)O)c2ccc(COc3cccc(-c4ccc(C(F)(F)F)c5ncc(C(=O)c6ccccc6)cc45)c3)cc2)cc1
InChIKey: PGKSRZMWYJNXAT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 687.76, ALogP 10.44, HBA 4, HBD 1, PSA 76.49, QED 0.15
Compound (SMILES): CCNC(=O)N1CCN(c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)CC1
InChIKey: FKXHSLYDCOCXSG-ZEQRLZLVSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.67, ALogP 1.5, HBA 6, HBD 3, PSA 139.36, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)O)cc1
InChIKey: SFDMPCQUNHHBRT-WUFINQPMSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 594.76, ALogP 3.2, HBA 7, HBD 2, PSA 110.26, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)ccc(-c3cccc(OCc4ccc(C(Cc5ccc(-c6ccccc6)cc5)C(=O)O)cc4)c3)c2c1
InChIKey: DNNYNSPBJXNYMZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 707.75, ALogP 10.81, HBA 4, HBD 1, PSA 76.49, QED 0.14
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CIIULLSFEQSQLM-WUFINQPMSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 631.58, ALogP 4.29, HBA 6, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): C=CCC(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: LCDRBOYRRKJMEX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 581.59, ALogP 8.47, HBA 4, HBD 1, PSA 76.49, QED 0.13
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: PALPAEXDGPKNEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.43, ALogP 5.57, HBA 4, HBD 2, PSA 71.09, QED 0.46
Compound (SMILES): CC#CCC(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: SBYNVOVSJLOHRE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.6, ALogP 8.31, HBA 4, HBD 1, PSA 76.49, QED 0.14
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OCc2nn[nH]n2)cc1
InChIKey: NBFRRRJCTCLCOO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 4.16, HBA 7, HBD 2, PSA 105.68, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: PMKNVYUBESXINP-QHCPKHFHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 498.41, ALogP 4.75, HBA 4, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): CCC#CCC(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: YPXOOPFXOOABHI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 607.63, ALogP 8.7, HBA 4, HBD 1, PSA 76.49, QED 0.13
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(-c2c(O)c(=O)c2=O)cc1
InChIKey: XICWOOPHRLYMIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.44, ALogP 4.04, HBA 6, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)O)c1c(F)cccc1F
InChIKey: JIBBHPVMZOLTIA-QHCPKHFHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 6807 nM (pChEMBL 5.170000076293945)
Descriptors: MW 465.5, ALogP 3.72, HBA 4, HBD 2, PSA 72.88, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIKey: HAFHLUVWUDJABJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.57, ALogP 5.19, HBA 7, HBD 2, PSA 114.46, QED 0.34
Compound (SMILES): CCC#CCC(CC#CCC)(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: DCFHWWUSMITHJJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 673.73, ALogP 9.66, HBA 4, HBD 1, PSA 76.49, QED 0.12
Compound (SMILES): C#CCC(CC#C)(C(=O)O)c1ccc(COc2cccc(-c3ccc(C(F)(F)F)c4ncc(C(=O)c5ccccc5)cc34)c2)cc1
InChIKey: ZXTASCJKIFSEGC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 617.62, ALogP 8.1, HBA 4, HBD 1, PSA 76.49, QED 0.13
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(C)(=O)=O)cc1
InChIKey: BIHNWTMNUQSVRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.51, ALogP 4.44, HBA 5, HBD 2, PSA 88.16, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)O)c1c(F)cccc1C(F)(F)F
InChIKey: AWFDHZGNICLZNJ-QHCPKHFHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 4318 nM (pChEMBL 5.369999885559082)
Descriptors: MW 515.51, ALogP 4.6, HBA 4, HBD 2, PSA 72.88, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)cc1
InChIKey: VTQQAGVCNYLJKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 6.18, HBA 5, HBD 2, PSA 88.16, QED 0.29
Compound (SMILES): Cc1cc(CC(=O)O)c(C)cc1COc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIKey: AAXKPQBGHZNCOJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.6, ALogP 8.33, HBA 3, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(C)C)cc1
InChIKey: DZCWKNLXXHAJCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.56, ALogP 5.22, HBA 5, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIKey: MYLLZAZDNANPCL-QFIPXVFZSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 499.4, ALogP 4.14, HBA 5, HBD 2, PSA 85.77, QED 0.51
Compound (SMILES): Cc1cc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C)cc1CC(=O)O
InChIKey: NVCNWULYEHGNKG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.6, ALogP 8.33, HBA 3, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIKey: YZOYPBWAVMDFLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 511.59, ALogP 5.61, HBA 5, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): O=C(O)c1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)O)c(Cl)c1
InChIKey: HGUWOMZELHHUQV-QHCPKHFHSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 542.42, ALogP 4.44, HBA 5, HBD 3, PSA 110.18, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: RBFXKVXGGZSKSM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 523.48, ALogP 5.33, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(NS(=O)(=O)CC(F)(F)F)cc1
InChIKey: XCEAPYBAZUFDTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.51, ALogP 5.37, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): Cc1cc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C)cc1CC(=O)O
InChIKey: LFYZXWABUGTSOT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.61, ALogP 8.37, HBA 3, HBD 2, PSA 62.22, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIKey: ZYMRRMBDQNYMRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 537.51, ALogP 5.01, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1C
InChIKey: GCAJNTSVNKDATQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.61, ALogP 8.37, HBA 3, HBD 2, PSA 62.22, QED 0.2
Compound (SMILES): Cc1csc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)n1
InChIKey: LQKFPYUAXQMVPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.48, ALogP 4.31, HBA 5, HBD 2, PSA 88.16, QED 0.58
Compound (SMILES): O=C(O)Cc1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: FMNHPFYLVZKAJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 576.62, ALogP 8.9, HBA 3, HBD 2, PSA 62.22, QED 0.19
Compound (SMILES): O=C(O)Cc1cccc2c(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: BHKSYENPDNOBLX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 577.6, ALogP 8.87, HBA 3, HBD 1, PSA 59.42, QED 0.2
Compound (SMILES): Cc1csc(-c2ccc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)n1
InChIKey: APLBIJUJEBHZMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.5, ALogP 4.29, HBA 5, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): O=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c2ccccc12
InChIKey: UUIQBDLORYXQJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 576.62, ALogP 8.9, HBA 3, HBD 2, PSA 62.22, QED 0.19
Compound (SMILES): O=C(O)c1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: KJPPQVNZYDPQRM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 562.59, ALogP 8.97, HBA 3, HBD 2, PSA 62.22, QED 0.2
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1
InChIKey: OHDRXCKGYPYQAU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.52, ALogP 7.62, HBA 3, HBD 2, PSA 62.22, QED 0.25
Compound (SMILES): O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: YLJKCCPSAPDTDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.49, ALogP 7.31, HBA 3, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): C/C=C/C=C\C=C1\C=C(CCC(=O)NO)C(=O)OC1
InChIKey: LCTLPROJUJRGOK-OYGGHGNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 263.29, ALogP 1.81, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JWKLSUCWQLUDME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.88, ALogP 5.2, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: OMNQOAZYICYSHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.9, ALogP 5.18, HBA 3, HBD 2, PSA 75.63, QED 0.55