lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1
InChIKey: XNNAJBXRFLZCOU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 520.67, ALogP 4.94, HBA 8, HBD 0, PSA 76.76, QED 0.22
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCN1CCN(CCCCCCn2c(=O)sc3ccccc32)CC1
InChIKey: RXZPCJAIIANRCD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 552.81, ALogP 5.88, HBA 8, HBD 0, PSA 50.48, QED 0.18
Compound (SMILES): O=c1oc2ccccc2n1CCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIKey: GDUWSBUTXRBOKH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.54, ALogP 2.99, HBA 8, HBD 0, PSA 76.76, QED 0.37
Compound (SMILES): O=c1sc2ccccc2n1CCCCCN1CCN(CCn2c(=O)sc3ccccc32)CC1
InChIKey: AKAULDALCOQGGW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.68, ALogP 3.93, HBA 8, HBD 0, PSA 50.48, QED 0.34
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1
InChIKey: YYWFGFJQIVQFDD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.57, ALogP 3.38, HBA 8, HBD 0, PSA 76.76, QED 0.34
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCN1CCN(CCn2c(=O)sc3ccccc32)CC1
InChIKey: ZFKNSEZGPIKUBM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 496.7, ALogP 4.32, HBA 8, HBD 0, PSA 50.48, QED 0.31
Compound (SMILES): O=c1sc2ccccc2n1CCCCN1CCN(CCCn2c(=O)sc3ccccc32)CC1
InChIKey: DDCNFJURSDHRMF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.68, ALogP 3.93, HBA 8, HBD 0, PSA 50.48, QED 0.34
Compound (SMILES): O=c1oc2ccccc2n1CCCCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1
InChIKey: DCOMNHZMYXKQAK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 464.57, ALogP 3.38, HBA 8, HBD 0, PSA 76.76, QED 0.34
Compound (SMILES): O=c1sc2ccccc2n1CCCCCN1CCN(CCCn2c(=O)sc3ccccc32)CC1
InChIKey: OCWKWGCULJGPEI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 496.7, ALogP 4.32, HBA 8, HBD 0, PSA 50.48, QED 0.31
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1
InChIKey: NWVFZRDTVIKKRV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.59, ALogP 3.77, HBA 8, HBD 0, PSA 76.76, QED 0.31
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCN1CCN(CCCn2c(=O)sc3ccccc32)CC1
InChIKey: DCGNWNPSRQQYKS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 510.73, ALogP 4.71, HBA 8, HBD 0, PSA 50.48, QED 0.27
Compound (SMILES): O=c1oc2ccccc2n1CCCCCN1CCN(CCCCn2c(=O)oc3ccccc32)CC1
InChIKey: NBFNWDZPCDPZKD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.59, ALogP 3.77, HBA 8, HBD 0, PSA 76.76, QED 0.31
Compound (SMILES): O=c1sc2ccccc2n1CCCCCN1CCN(CCCCn2c(=O)sc3ccccc32)CC1
InChIKey: FIXGPVVBAHZXJS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 510.73, ALogP 4.71, HBA 8, HBD 0, PSA 50.48, QED 0.27
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(CCCCn2c(=O)oc3ccccc32)CC1
InChIKey: ORUBIRMKJHZHDH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 492.62, ALogP 4.16, HBA 8, HBD 0, PSA 76.76, QED 0.28
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCN1CCN(CCCCn2c(=O)sc3ccccc32)CC1
InChIKey: MLAORVLYHRLZAJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 524.76, ALogP 5.1, HBA 8, HBD 0, PSA 50.48, QED 0.24
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(CCCCCn2c(=O)oc3ccccc32)CC1
InChIKey: TWFDQCONQMAKPA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 506.65, ALogP 4.55, HBA 8, HBD 0, PSA 76.76, QED 0.25
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCN1CCN(CCCCCn2c(=O)sc3ccccc32)CC1
InChIKey: MOXZXTRBGJTDDX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 538.78, ALogP 5.49, HBA 8, HBD 0, PSA 50.48, QED 0.21
Compound (SMILES): c1ccc2oc(SCCCCN3CCN(CCCCSc4nc5ccccc5o4)CC3)nc2c1
InChIKey: OKIQPVSTRWUWSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 496.7, ALogP 6.03, HBA 8, HBD 0, PSA 58.54, QED 0.17
Compound (SMILES): c1ccc2sc(SCCCCN3CCN(CCCCSc4nc5ccccc5s4)CC3)nc2c1
InChIKey: BNERDISSYMQSCF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced iNOS activity incubated for 30 mins prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 528.84, ALogP 6.97, HBA 8, HBD 0, PSA 32.26, QED 0.15
Compound (SMILES): O=C(c1ccc(OCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: IFODPKAUKPXEIQ-DHIUTWEWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 397.49, ALogP 3.46, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): O=C(c1ccc(OCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: QJPRYTKDTZOHLN-JWQCQUIFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 441.54, ALogP 3.47, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): O=C(c1ccc(OCCOCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: OTYWHTIHPOQEPR-KAYWLYCHSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 485.6, ALogP 3.49, HBA 6, HBD 1, PSA 68.23, QED 0.37
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(O)cccc3C[C@H]2O)CC1
InChIKey: ZJFKUDWLHAHZSP-TZIWHRDSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 369.44, ALogP 2.95, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3cccc(O)c3C[C@H]2O)CC1
InChIKey: PKIBYLFLXJDSBD-TZIWHRDSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 369.44, ALogP 2.95, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C@H]2O)CC1
InChIKey: HPFMDGHQRJOFBK-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 415.48, ALogP 3.6, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C2Cc3c(cccc3OCCF)CC2O)CC1
InChIKey: HPFMDGHQRJOFBK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.48, ALogP 3.6, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3cccc(OCCF)c3C[C@H]2O)CC1
InChIKey: SUADKCJZCQUARC-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.48, ALogP 3.6, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
InChIKey: KJLRPXRHPFOJPS-KAYWLYCHSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 429.54, ALogP 4.76, HBA 3, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): COC[C@@H](COC(C)=O)N(C)C(=O)CC/C=C/CCCCC(Cl)CCCCCCCl
InChIKey: VFUSKSIAISUKGN-DUNCQPMOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 466.49, ALogP 5.72, HBA 4, HBD 0, PSA 55.84, QED 0.11
Compound (SMILES): COC[C@@H](COC(C)=O)N(C)C(=O)CC/C=C/CCCCC(Cl)CCCCCC(Cl)Cl
InChIKey: JBEYLLUXESVNSE-QOZDHKFNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 500.94, ALogP 6.28, HBA 4, HBD 0, PSA 55.84, QED 0.09
Compound (SMILES): C=CCCC/C=C/C=C(\C)CCCC/C=C/CC/C=C\C(=O)NC(CO)CO
InChIKey: QZDRALHHNJQOTA-ZWMNDHQQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.58, ALogP 4.77, HBA 3, HBD 3, PSA 69.56, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(O)cc2)[nH]c2ccccc12
InChIKey: BUJBFIBDTAKZIW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 364.45, ALogP 4.37, HBA 3, HBD 2, PSA 73.4, QED 0.48
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(O)cc2)[nH]c2ccccc12
InChIKey: BUELLGNQIWAABH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 392.5, ALogP 5.15, HBA 3, HBD 2, PSA 73.4, QED 0.39
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(O)cc2)[nH]c2ccccc12
InChIKey: NCPIIQLHNOTSOL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.61, ALogP 6.71, HBA 3, HBD 2, PSA 73.4, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(N)cc2)[nH]c2ccccc12
InChIKey: IRBKZECFNNYDSQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.46, ALogP 4.25, HBA 3, HBD 2, PSA 79.19, QED 0.37
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(N)cc2)[nH]c2ccccc12
InChIKey: VPCYTWJUFPGTHZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 391.52, ALogP 5.03, HBA 3, HBD 2, PSA 79.19, QED 0.3
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(N)cc2)[nH]c2ccccc12
InChIKey: YLBFHJRDCBSSFX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 447.62, ALogP 6.59, HBA 3, HBD 2, PSA 79.19, QED 0.13
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12
InChIKey: VTRWJFRLBZTGMO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.46, ALogP 4.36, HBA 3, HBD 2, PSA 90.47, QED 0.44
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12
InChIKey: FDZAUHPZQBPOQR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.51, ALogP 5.14, HBA 3, HBD 2, PSA 90.47, QED 0.35
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12
InChIKey: NXIRLBFLPLNIPM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 476.62, ALogP 6.71, HBA 3, HBD 2, PSA 90.47, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(OC)cc2)[nH]c2ccccc12
InChIKey: XHYFVQKFEIIFRD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 378.47, ALogP 4.67, HBA 3, HBD 1, PSA 62.4, QED 0.46
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(OC)cc2)[nH]c2ccccc12
InChIKey: YQJUZZHHIAJESY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 406.53, ALogP 5.46, HBA 3, HBD 1, PSA 62.4, QED 0.36
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(OC)cc2)[nH]c2ccccc12
InChIKey: NMFKGAKRVSYZNJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.63, ALogP 7.02, HBA 3, HBD 1, PSA 62.4, QED 0.16
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(C(=O)OC)cc2)[nH]c2ccccc12
InChIKey: REBRGAZRMATXNF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.48, ALogP 4.45, HBA 4, HBD 1, PSA 79.47, QED 0.34
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(C(=O)OC)cc2)[nH]c2ccccc12
InChIKey: VLXXSAHLIPUYHQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 434.54, ALogP 5.23, HBA 4, HBD 1, PSA 79.47, QED 0.27
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(C(=O)OC)cc2)[nH]c2ccccc12
InChIKey: XAPHOBKWIAALSN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 490.64, ALogP 6.79, HBA 4, HBD 1, PSA 79.47, QED 0.12
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccsc2)[nH]c2ccccc12
InChIKey: GRVXEMZCNXREFR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 354.48, ALogP 4.73, HBA 3, HBD 1, PSA 53.17, QED 0.49
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccsc2)[nH]c2ccccc12
InChIKey: QDBIDTQWZDWFSS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.53, ALogP 5.51, HBA 3, HBD 1, PSA 53.17, QED 0.39
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccsc2)[nH]c2ccccc12
InChIKey: HEYFOMRJCHQHJZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.64, ALogP 7.07, HBA 3, HBD 1, PSA 53.17, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(-c3ccccc3)cc2)[nH]c2ccccc12
InChIKey: QQWQBWGPTUUIBV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 424.54, ALogP 6.33, HBA 2, HBD 1, PSA 53.17, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(-c3ccccc3)cc2)[nH]c2ccccc12
InChIKey: ZDMMZDLBNBWZMM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 452.6, ALogP 7.11, HBA 2, HBD 1, PSA 53.17, QED 0.21
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(-c3ccccc3)cc2)[nH]c2ccccc12
InChIKey: WZFFLYWZSKFISW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 508.71, ALogP 8.67, HBA 2, HBD 1, PSA 53.17, QED 0.11
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
InChIKey: XJVAZLBSDOGZAC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 398.51, ALogP 5.82, HBA 2, HBD 1, PSA 53.17, QED 0.31
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
InChIKey: PFYXSRRZUZAJMC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 426.56, ALogP 6.6, HBA 2, HBD 1, PSA 53.17, QED 0.24
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
InChIKey: JRVWNMBDNLIHGB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 482.67, ALogP 8.16, HBA 2, HBD 1, PSA 53.17, QED 0.12
Compound (SMILES): CCCCN(C)C(=O)C(=O)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
InChIKey: FTNGVOLGHCUBDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 384.48, ALogP 5.43, HBA 2, HBD 1, PSA 53.17, QED 0.36
Compound (SMILES): CCCCCN(C)C(=O)C(=O)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
InChIKey: QYVXQRCNMDJGLL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 398.51, ALogP 5.82, HBA 2, HBD 1, PSA 53.17, QED 0.24
Compound (SMILES): CCCCN(CC)C(=O)C(=O)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
InChIKey: FWXVATFJJDABFV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 398.51, ALogP 5.82, HBA 2, HBD 1, PSA 53.17, QED 0.31
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
InChIKey: VMQJAXRKVKZTFS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 432.52, ALogP 6.22, HBA 2, HBD 1, PSA 53.17, QED 0.26
Compound (SMILES): COc1ccc(COc2cccc(OCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1
InChIKey: YGTWCTKFYRNRQE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR-alpha (unknown origin) expressed in CV-1 cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 537.61, ALogP 6.36, HBA 6, HBD 1, PSA 79.15, QED 0.18
Compound (SMILES): Cc1ccc(COc2cccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1
InChIKey: BJCOHSADJVMCQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR-alpha (unknown origin) expressed in CV-1 cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 445.52, ALogP 5.53, HBA 4, HBD 2, PSA 80.78, QED 0.3
Compound (SMILES): O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIKey: PCAGDDUBDAYPIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR-alpha (unknown origin) expressed in CV-1 cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 556.06, ALogP 7.4, HBA 5, HBD 1, PSA 69.92, QED 0.15
Compound (SMILES): Cc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)cn(Cc5ccccc5)c4c3)c2)cc1
InChIKey: HKEXDKBHQFGUAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR-alpha (unknown origin) expressed in CV-1 cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 535.64, ALogP 7.05, HBA 5, HBD 1, PSA 69.92, QED 0.16
Compound (SMILES): O=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIKey: KDMAJXPZGMAVIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR-delta (unknown origin) expressed in HEK293t cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.05, ALogP 7.54, HBA 5, HBD 1, PSA 69.92, QED 0.15
Compound (SMILES): Cl.NC1CCc2c(cccc2-c2ccco2)CC1=O
InChIKey: IMTLMAPNHQZSNG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 241.29, ALogP 2.33, HBA 3, HBD 1, PSA 56.23, QED 0.78
Compound (SMILES): Cl.Cn1cc(-c2cccc3c2CCC(N)C(=O)C3)cn1
InChIKey: CAJJEJCPGMAISE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 255.32, ALogP 1.47, HBA 4, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Cl.NC1CCc2c(cccc2-c2cccnc2)CC1=O
InChIKey: IKINKWRHPARLGQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 252.32, ALogP 2.13, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): COc1ccc(-c2cccc3c2CCC(N)C(=O)C3)cn1.Cl
InChIKey: OJIFJSOAGQSHJI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 282.34, ALogP 2.14, HBA 4, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): Cl.Nc1ncc(-c2cccc3c2CCC(N)C(=O)C3)cn1
InChIKey: XGVIUAIMKGPYFT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.32, ALogP 1.11, HBA 5, HBD 2, PSA 94.89, QED 0.76
Compound (SMILES): Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1.Cl
InChIKey: FORLYQINHVHXIA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 265.36, ALogP 3.05, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccc(F)cc3)c2CC1=O
InChIKey: DYOAQBSFEPHDEB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 269.32, ALogP 2.88, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccc(Cl)cc3)c2CC1=O
InChIKey: VZOMHZQAFBDIOK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 285.77, ALogP 3.39, HBA 2, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): COc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1.Cl
InChIKey: SYISAKZLNPJNNU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 281.36, ALogP 2.75, HBA 3, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): Cl.N#Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1
InChIKey: KLFPKTJWNJWTOG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 276.34, ALogP 2.61, HBA 3, HBD 1, PSA 66.88, QED 0.81
Compound (SMILES): Cl.NC1CCc2cccc(-c3cccc([N+](=O)[O-])c3)c2CC1=O
InChIKey: QJZCJMONPZOZNB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 296.33, ALogP 2.65, HBA 4, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): COc1cccc(-c2cccc3c2CC(=O)C(N)CC3)c1.Cl
InChIKey: XHNHFNPETFTKDS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.36, ALogP 2.75, HBA 3, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): Cl.NC1CCc2cccc(-c3cccc(N4CCOCC4)c3)c2CC1=O
InChIKey: GXDXJGFUJXVZTG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.44, ALogP 2.58, HBA 4, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): Cl.NC1CCc2cccc(-c3cccc(S(N)(=O)=O)c3)c2CC1=O
InChIKey: LYOZDKMMDLMUGM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.41, ALogP 1.39, HBA 4, HBD 2, PSA 103.25, QED 0.81
Compound (SMILES): Cl.NC(=O)c1cccc(-c2cccc3c2CC(=O)C(N)CC3)c1
InChIKey: ZHSXUHSSCIZNLB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 294.35, ALogP 1.84, HBA 3, HBD 2, PSA 86.18, QED 0.83
Compound (SMILES): Cl.NC1CCc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2CC1=O
InChIKey: RGZJHAMUJURVBR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 334.42, ALogP 2.63, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): COc1ccccc1-c1cccc2c1CC(=O)C(N)CC2.Cl
InChIKey: XUQOLYPDHHYLET-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.36, ALogP 2.75, HBA 3, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): COc1cc(-c2cccc3c2CC(=O)C(N)CC3)cc(OC)c1OC.Cl
InChIKey: HAOXUGYJDXEFHV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.41, ALogP 2.76, HBA 5, HBD 1, PSA 70.78, QED 0.87
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccco3)c2CC1=O
InChIKey: HHNOKYJYLUPCQI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 241.29, ALogP 2.33, HBA 3, HBD 1, PSA 56.23, QED 0.78
Compound (SMILES): Cl.Cn1cc(-c2cccc3c2CC(=O)C(N)CC3)cn1
InChIKey: MHLZPWVGDNNNMG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 255.32, ALogP 1.47, HBA 4, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Cl.Cn1nc(C(F)(F)F)cc1-c1cccc2c1CC(=O)C(N)CC2
InChIKey: QIDLKDYESIAVDT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.32, ALogP 2.49, HBA 4, HBD 1, PSA 60.91, QED 0.82
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccncc3)c2CC1=O
InChIKey: QYLKVEOZZCOAMM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 252.32, ALogP 2.13, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1cc(-c2cccc3c2CC(=O)C(N)CC3)ccn1.Cl
InChIKey: KEOMEANMRPDYGR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 266.34, ALogP 2.44, HBA 3, HBD 1, PSA 55.98, QED 0.81
Compound (SMILES): COc1cc(-c2cccc3c2CC(=O)C(N)CC3)ccn1.Cl
InChIKey: GHAISFRRCYXZFL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.34, ALogP 2.14, HBA 4, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccnc(F)c3)c2CC1=O
InChIKey: SAFZYBVAEAQTET-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 270.31, ALogP 2.27, HBA 3, HBD 1, PSA 55.98, QED 0.64
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccncc3F)c2CC1=O
InChIKey: KUVFRMIUPHSTSQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 270.31, ALogP 2.27, HBA 3, HBD 1, PSA 55.98, QED 0.81
Compound (SMILES): Cl.NC1CCc2cccc(-c3cccnc3)c2CC1=O
InChIKey: MCTKRNQLQUFEPB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 252.32, ALogP 2.13, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cn1.Cl
InChIKey: DPJXJZXMRLTMMP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 266.34, ALogP 2.44, HBA 3, HBD 1, PSA 55.98, QED 0.81
Compound (SMILES): COc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cn1.Cl
InChIKey: YGXREBZLDDLINZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 282.34, ALogP 2.14, HBA 4, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): Cl.Nc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cn1
InChIKey: CJQGSZAODZAYIS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 267.33, ALogP 1.72, HBA 4, HBD 2, PSA 82, QED 0.77
Compound (SMILES): COc1ncccc1-c1cccc2c1CC(=O)C(N)CC2.Cl
InChIKey: KZEVPSBRMJEXLA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.34, ALogP 2.14, HBA 4, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): Cl.NC1CCc2cccc(-c3cncnc3)c2CC1=O
InChIKey: ZCTNGZLQTMUMBG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 253.31, ALogP 1.53, HBA 4, HBD 1, PSA 68.87, QED 0.78
Compound (SMILES): Cl.Nc1ncc(-c2cccc3c2CC(=O)C(N)CC3)cn1
InChIKey: FOYGOQFXJDDCLT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 268.32, ALogP 1.11, HBA 5, HBD 2, PSA 94.89, QED 0.76
Compound (SMILES): COc1ccc2nc(/C=C3\SC(=S)N(C(C(=O)O)C(C)C)C3=O)ccc2c1
InChIKey: SXSLAJFRSAEVDU-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase assessed as inhibition of interaction with recombinant flag-tagged LEDGF/p75 incubated for 30 mins prior to substrate addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 15760 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.5, ALogP 3.55, HBA 6, HBD 1, PSA 79.73, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NFTYPTBFCKBYEY-OQLVADMOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1086.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: JKCIXMFRPFCAET-XVIUQLIKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1128.48
Compound (SMILES): CCC(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC
InChIKey: VCKZJWUBAGHCLJ-RRCJRZLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1146.45
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: HNKBXEHTTAMECX-RRCJRZLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1146.45
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(CC)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
InChIKey: HINHKFKVAAOPLG-IQAZKUOZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1023.34
Compound (SMILES): C=CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC=C)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: PNTGVROYSZFAFQ-MPRVYGFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1118.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C/C=C/C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: VXDVYASTWWKZSA-PNYLNTMJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1090.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: VXDVYASTWWKZSA-QHOJAXLVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha (unknown origin)-SRC1 coactivator interaction incubated for 1 hr by receptor cofactor assay system based method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1090.39