lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIKey: TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of endogenous RIP1 autophosphorylation in human Jurkat cells
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 259.33, ALogP 1.43, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)c1ccc[nH]1)C2=O
InChIKey: NUQYCHNZKQSZQI-GLTDJJSUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 595.69, ALogP 2.81, HBA 9, HBD 4, PSA 170.04, QED 0.23
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)c1c[nH]cn1)C2=O
InChIKey: NUNIHHTXVGOUAL-CVPOBQQOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 667.8, ALogP 2.4, HBA 11, HBD 4, PSA 172.18, QED 0.18
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C3/NC(=O)O[C@@H](/C(C)=C/[C@H](C)[C@H]1O)[C@H]3OC)C2=O
InChIKey: MDZAFBQZPJACOT-ZMLUQPSXSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 614.74, ALogP 1.89, HBA 10, HBD 4, PSA 155.53, QED 0.26
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CC3)CC2)c2ccccc21
InChIKey: FNAPUUOMTUXUGT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.41, ALogP 1.95, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIKey: XFHYENOGWKYKLE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.49, ALogP 3.12, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): O=C1N(CC(O)CNCCN2CCOCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: RNBJHJNXUGOLGB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.74, ALogP 3.01, HBA 6, HBD 2, PSA 68.28, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: QEDIKMQCSOVILD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.46, ALogP 7.44, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(OC(F)(F)F)cc3)c3ccccc32)cc1
InChIKey: BGRNRDBRZYUNFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 469.46, ALogP 7.32, HBA 4, HBD 1, PSA 60.69, QED 0.33
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CCCCCC3)CC2)c2ccccc21
InChIKey: SOPRELXQEVIXLJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.52, ALogP 3.51, HBA 4, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: HFUCMBMATFVNGH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.55, ALogP 3.9, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CCN(Cc1ccc(C)cc1)CC(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: AYCGNXRJKLUATE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 531.79, ALogP 5.92, HBA 4, HBD 1, PSA 47.02, QED 0.44
Compound (SMILES): COc1ccc2c(c1)N(CC1CC1)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: VPULAKGHRZPYSW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.6, ALogP 5.15, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCOc1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3ccccc23)c1
InChIKey: QMJXTICCXJZIPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 429.52, ALogP 6.82, HBA 4, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(O)c3)c3ccccc32)cc1
InChIKey: LAEBQRJVYYFVCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 401.46, ALogP 6.12, HBA 4, HBD 2, PSA 71.69, QED 0.43
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CCCCCCCCCCC3)CC2)c2ccccc21
InChIKey: JVRRNLQTPGDBRY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.66, ALogP 5.46, HBA 4, HBD 0, PSA 49.85, QED 0.57
Compound (SMILES): CCCCCCN1CCC2(CC1)C(=O)N(CC(=O)OC)c1ccccc12
InChIKey: RQXVUPSTCKJSED-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 358.48, ALogP 3.12, HBA 4, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): COc1ccc2c(c1)N(C)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: GUMZENWKNYMHPS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.54, ALogP 4.37, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(OC)cc21
InChIKey: SAENFLUGFXJZCR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 384.56, ALogP 4.76, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: KYUONBXQBMWVRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 427.38, ALogP 6.15, HBA 4, HBD 1, PSA 60.69, QED 0.42
Compound (SMILES): O=C(O)c1c(Oc2cccc(C(F)(F)F)c2)c2ccccc2n1-c1ccc(C(F)(F)F)cc1
InChIKey: NEXABUMCTWIWDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.35, ALogP 7.16, HBA 3, HBD 1, PSA 51.46, QED 0.33
Compound (SMILES): O=C1NC(=S)NC1Cc1c[nH]c2ccccc12
InChIKey: MPLRRPKKFHUEEL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO using L-Trp as substrate incubated for 60 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 245.31, ALogP 1.08, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): CCCCCCC(CCCC)CN1CCC2(CC1)C(=O)N(CC(=O)OC)c1ccccc12
InChIKey: KDJXKFTXUYAZNS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.64, ALogP 5.32, HBA 4, HBD 0, PSA 49.85, QED 0.32
Compound (SMILES): CN1C(=O)C2NC(/C=C/c3cccc(Cl)c3)N(C)C2N(C)C1=O
InChIKey: JTPRUPCZQCGCFK-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition constant against human recombinant Monoamine oxidase-B 
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 1.43, HBA 4, HBD 1, PSA 55.89, QED 0.89
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(O)cc21
InChIKey: JMZGMPBGCNDQAB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.51, ALogP 4.06, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: RBIGSFOWRDPPKF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.51, ALogP 4.36, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(C)c1cccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: UHDIRAQGMVYJEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.43, ALogP 7.26, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): CC(C)c1cccc(-n2c(C(=O)O)c(Oc3ccc(C(F)(F)F)cc3)c3ccccc32)c1
InChIKey: LLUMFTWRNPIZJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.43, ALogP 7.26, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: MALUGQRWPSHGBG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 553.17, ALogP 5.82, HBA 4, HBD 0, PSA 57.69, QED 0.32
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: OPEWYHQKYXJQHX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.89, ALogP 3.39, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(Cc3cccc4ccccc34)CC2)c2ccccc21
InChIKey: XBPCWZGIMBXHPR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.51, ALogP 3.89, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)N(C)C(=O)C21CCN(CC2CCCCCCC2)CC1
InChIKey: UDMXACKVXLMYLO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)c1cccc(-n2c(C(=O)O)c(Oc3cccc(O)c3)c3ccccc32)c1
InChIKey: PGOMXFXBEQSPOD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.44, ALogP 5.95, HBA 4, HBD 2, PSA 71.69, QED 0.44
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1
InChIKey: QVJDPQPQRZODAN-WCSIJFPASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 376.5, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: GVPVYHKORBHADC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 587.61, ALogP 6.47, HBA 4, HBD 0, PSA 57.69, QED 0.27
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc21
InChIKey: TXYOVASKQVFALR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.51, ALogP 3.89, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc21
InChIKey: DCWFNQNFMSENOI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.44, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: FHOFCCHFZZIEIE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1cccc2c1C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: RINLMMHEMBDTAG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 354.54, ALogP 4.67, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)cc1
InChIKey: AAMCSMBAZLAERM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 503.9, ALogP 7.97, HBA 4, HBD 1, PSA 60.69, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccc(Cl)cc32)cc1
InChIKey: FOQAEWTVZXSVMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.91, ALogP 8.09, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(C)cc2)CC1
InChIKey: VZNCVMMCTJTAFE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.75, ALogP 5.48, HBA 4, HBD 0, PSA 57.69, QED 0.35
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIKey: GYQHSQVYENCZDE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.44, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIKey: YEJAUONSLWIJGR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 4.41, HBA 4, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(F)(F)F)ccc21
InChIKey: ITHMFVZZJOFTDA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.51, ALogP 5.38, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(F)ccc21
InChIKey: NRNLUSZSMWQZFV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.5, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)c1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3cc(Cl)ccc23)c1
InChIKey: JHBJSRHKGJUACC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.99, ALogP 8.2, HBA 3, HBD 1, PSA 51.46, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Cl)ccc32)cc1
InChIKey: MWZXMGZNQGCTTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.91, ALogP 8.09, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CVPHPQWQOOHBMW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 586.72, ALogP 6.19, HBA 4, HBD 0, PSA 57.69, QED 0.28
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(C(C)c3ccccc3)CC2)c2ccccc21
InChIKey: HAQCWNMMTOKDIL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.3, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(Cc3ccccc3-c3ccsc3)CC2)c2ccccc21
InChIKey: OAGKTNNVFQRETH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 4.47, HBA 5, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CCCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(C)C)ccc21
InChIKey: GNSAWYAGGAXSHN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.65, ALogP 6.26, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
InChIKey: BRGXPHSPNFIBJM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 382.59, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(Cl)ccc32)cc1
InChIKey: VXKGWUYWBPEMJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 555.9, ALogP 9.11, HBA 3, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(C(=O)OC)cc2)CC1
InChIKey: QMPSTZSSNBYKQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.76, ALogP 4.95, HBA 6, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(C(N)=O)cc2)CC1
InChIKey: VZJZITZTULRASA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 561.75, ALogP 4.27, HBA 5, HBD 1, PSA 100.78, QED 0.38
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(C3CCc4ccccc4C3)CC2)c2ccccc21
InChIKey: IQDFFDXDACEMCZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 404.51, ALogP 3.1, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(C3CCC4CCCCC4C3)CC2)c2ccccc21
InChIKey: GSLPZHCOJZRJIT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.56, ALogP 3.9, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c3cc(Cl)ccc32)cc1
InChIKey: PSPFYELIQHPVPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.35, ALogP 8.74, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
InChIKey: ZCOIULDIACLZDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 483.49, ALogP 7.45, HBA 4, HBD 1, PSA 60.69, QED 0.32
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(C#N)cc2)CC1
InChIKey: DIPLNRQADIPKHH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 543.73, ALogP 5.04, HBA 5, HBD 0, PSA 81.48, QED 0.36
Compound (SMILES): C(/C=C/c1ccccc1)=C\c1ccccc1
InChIKey: JFLKFZNIIQFQBS-FNCQTZNRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition constant against human recombinant Monoamine oxidase-B 
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 206.29, ALogP 4.41, HBA 0, HBD 0, PSA 0, QED 0.65
Compound (SMILES): CN(C)c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: IBLISPOQVZVSMS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.46, ALogP 5.11, HBA 3, HBD 0, PSA 18.84, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(O)ccc32)cc1
InChIKey: SXZMFGXNDCTAOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 469.46, ALogP 7.14, HBA 4, HBD 2, PSA 71.69, QED 0.33
Compound (SMILES): CCOc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
InChIKey: HNTZJAKHWWPLFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.51, ALogP 7.84, HBA 4, HBD 1, PSA 60.69, QED 0.29
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(OC)cc2)CC1
InChIKey: WOFJBCANNLHJIE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 548.75, ALogP 5.18, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: ORGLUDXXKOGZIV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 594.82, ALogP 6.83, HBA 4, HBD 0, PSA 57.69, QED 0.19
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(c3ccc4c5c(cccc35)CC4)CC2)c2ccccc21
InChIKey: WKJSHBYKAXVOOR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.52, ALogP 4, HBA 4, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(CC3CCC(C(C)(C)C)CC3)CC2)c2ccccc21
InChIKey: ISWDRBUVUQZOPW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.6, ALogP 4.39, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CC(C)COc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
InChIKey: WRQQBPQQSNVETI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.57, ALogP 8.47, HBA 4, HBD 1, PSA 60.69, QED 0.26
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-ORFBVSJDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(SC)cc2)CC1
InChIKey: HPLNXPONOZSDRJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.82, ALogP 5.89, HBA 5, HBD 0, PSA 57.69, QED 0.27
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(C(=O)CCC(=O)c3ccccc3)CC2)c2ccccc21
InChIKey: RNIKEYISRYJJBB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.49, ALogP 2.73, HBA 5, HBD 0, PSA 83.99, QED 0.52
Compound (SMILES): COC(=O)CN1C(=O)C2(CCN(C(=O)C3CCC(OC)CC3)CC2)c2ccccc21
InChIKey: MNBXOKUKNQUBOM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.5, ALogP 2.27, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4ccc[nH]4)ccc32)cc1
InChIKey: CKICIGYCPKEFTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.53, ALogP 8.56, HBA 4, HBD 2, PSA 76.48, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4cc(C(F)(F)F)c[nH]4)ccc32)cc1
InChIKey: NXCAPWDBSDFCJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.53, ALogP 9.58, HBA 4, HBD 2, PSA 76.48, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4cc(Cl)c[nH]4)ccc32)cc1
InChIKey: UVCGQEKYMUYURA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.98, ALogP 9.21, HBA 4, HBD 2, PSA 76.48, QED 0.21
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: COHWEVSELQDEED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 596.82, ALogP 4.57, HBA 6, HBD 0, PSA 91.83, QED 0.32
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NOC(C)(C)C)cc2)CC1
InChIKey: YCUBESUJZDJYCJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 605.85, ALogP 6.31, HBA 6, HBD 1, PSA 78.95, QED 0.24
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(O)cc21
InChIKey: NRSDGDXUWMMUEV-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity towards monoamine oxidase A activity was measured using a kynuramine assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CC(=O)OCCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: PJUYFSRWEFJRNZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.57, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: YNZSBFDIOUMLIU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.81, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cccnc32)cc1
InChIKey: NXBPUZMZABUZCP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.45, ALogP 6.83, HBA 4, HBD 1, PSA 64.35, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(-c4cc(C(F)(F)F)c[nH]4)cc3)c3cccnc32)cc1
InChIKey: BNGZAEOPLOUWIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.52, ALogP 7.83, HBA 4, HBD 2, PSA 80.14, QED 0.25
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C=C2Cc1ccccc1
InChIKey: YLCFOFRAQLGCNA-KPQWGBOZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 4.49, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C[C@H]2Cc1ccccc1
InChIKey: IVOKVSCIEVHNAL-FDRBHKFBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.47, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): N#Cc1cc(F)cc(-n2ccc(-c3ccccn3)c2)c1
InChIKey: RTGAWASZLVQIDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 263.27, ALogP 3.55, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): COc1cc(Br)c(C(=O)N[C@@H](Cc2cccc(Br)c2)[C@H](O)C[C@H](CCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIKey: LRXXOCWTBBVHKW-HOSFBAFGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 832.41, ALogP 8.24, HBA 6, HBD 2, PSA 101.93, QED 0.12
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCOCC2C(=O)NO)cc1
InChIKey: SEOIKBYFTLCBTF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.38, ALogP -0.02, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSCC2C(=O)NO)cc1
InChIKey: KQEHQRICYJKJLB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.45, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccc(F)cc1)C=C2Cc1ccc(F)cc1
InChIKey: ADKBZXRUBYJYPV-YTXWROIDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 339.43, ALogP 4.77, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccc(F)cc1)C[C@H]2Cc1ccc(F)cc1
InChIKey: OFWHAWFSGDUVFQ-OTXOEQGISA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.44, ALogP 4.85, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=c1oc2cc(O)c(O)cc2cc1O
InChIKey: LUODACDZXGGDIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.14, ALogP 0.91, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2cc3cc(O)c(O)cc3oc2=O)c(O)c1
InChIKey: IYTSYBJGPHNZCM-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.29, ALogP 2.8, HBA 7, HBD 4, PSA 137.43, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: ZTVJLUOPMWIKSV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.4, ALogP -0.44, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2C(=O)NO)cc1
InChIKey: YCIYENASUWAOBH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.51, ALogP 0.86, HBA 7, HBD 2, PSA 112.07, QED 0.37
Compound (SMILES): COc1ccc(CC2=C[C@H](Cc3ccc(OC)cc3)C3CCC2N3C)cc1
InChIKey: IIUCDLSWGJQFQI-HLJPNSHOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.5, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H](Cc3ccc(OC)cc3)C3CCC2N3C)cc1
InChIKey: GVXUWMUJULZCIL-TUUBTQOTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.52, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(Oc2cc3cc(O)c(O)cc3oc2=O)c1
InChIKey: LVLHAYGKPBCVTB-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.29, ALogP 2.8, HBA 7, HBD 4, PSA 137.43, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: VJCSPSPTFYXXJB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.44, ALogP -0.18, HBA 6, HBD 2, PSA 116.25, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: QFTWPDUNHCKGKX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.54, ALogP 1.17, HBA 7, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C(=O)[C@H]2Cc1ccccc1
InChIKey: AIZSASCLTDQWPG-WHSGIHJSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2C(=O)NO)cc1
InChIKey: XRGWUGBXRHDGDG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.44, ALogP 0.04, HBA 7, HBD 2, PSA 125.48, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: VRUQYJXYEALKCT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.49, ALogP -0.77, HBA 7, HBD 2, PSA 133.32, QED 0.34
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@H](Cc1cccc(Br)c1)[C@@H](O)C[C@@H](CC(C)C)S(=O)(=O)c1ccc(F)cc1
InChIKey: RVHWPGAHEOLZNT-NLDZOOGBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 634.61, ALogP 5.95, HBA 5, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): CN1C2CCC1[C@@H](CCCc1ccccc1)C[C@H]2CCCc1ccccc1
InChIKey: KRWUAJWHGJBNDT-JVOXHRMMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 361.57, ALogP 6.13, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CN1C2CC=C(Cc3ccccc3)C1CC2
InChIKey: LOGBVZNBJWXCIB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 213.32, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CN1C2CCC1[C@H](Cc1ccccc1)CC2
InChIKey: QVIWWIYJPCZLQR-NFOMZHRRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]nicotine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 6570 nM (pChEMBL 5.182000160217285)
Descriptors: MW 215.34, ALogP 3.1, HBA 1, HBD 0, PSA 3.24, QED 0.73