lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(SC(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: WECKWZIUSZAMKC-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.64, ALogP 3.83, HBA 5, HBD 4, PSA 99.33, QED 0.34
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: USLMKTKWYUXICE-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.58, ALogP 3.16, HBA 4, HBD 4, PSA 99.33, QED 0.41
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1
InChIKey: JJYNUAMIRAIFBQ-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.58, ALogP 2.82, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: ZEYAHFUIXMLOML-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 521.58, ALogP 2.82, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(OC(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1
InChIKey: WWXHPAOSNLSCAI-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 537.58, ALogP 2.7, HBA 6, HBD 5, PSA 134.58, QED 0.3
Compound (SMILES): CCNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H](CNCc1ccc(C)cc1C)C(=O)NC(C)(C)C
InChIKey: ONYNFACZHHCTDA-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.64, ALogP 3.67, HBA 5, HBD 5, PSA 111.36, QED 0.29
Compound (SMILES): COc1ccccc1CN1Cc2cc(OC(F)(F)F)ccc2C1=N
InChIKey: JWWCPLDJCABVCP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 336.31, ALogP 3.93, HBA 3, HBD 1, PSA 45.55, QED 0.92
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: LFQOOGATGPTOMY-JKSUJKDBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a after 10 seconds
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 457.99, ALogP 3.35, HBA 5, HBD 3, PSA 90.12, QED 0.56
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: LFQOOGATGPTOMY-HZPDHXFCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a after 10 seconds
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 457.99, ALogP 3.35, HBA 5, HBD 3, PSA 90.12, QED 0.56
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: ARPFWVKYXJZULB-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a after 10 seconds
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.01, ALogP 3.74, HBA 5, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: ARPFWVKYXJZULB-IAGOWNOFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a after 10 seconds
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 472.01, ALogP 3.74, HBA 5, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: KEOAGFMSNBEWDM-QZTJIDSGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a after 10 seconds
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.04, ALogP 4.13, HBA 5, HBD 3, PSA 90.12, QED 0.48
Compound (SMILES): CN1CCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: ARPFWVKYXJZULB-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a after 10 seconds
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 472.01, ALogP 3.74, HBA 5, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): O=C(O)c1cncc(Br)c1
InChIKey: FQIUCPGDKPXSLL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 202.01, ALogP 1.54, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)on1
InChIKey: HXIYCKAAQPHZBM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 127.1, ALogP 0.68, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): CCc1cc(C(=O)O)[nH]n1
InChIKey: WCQYJWRMYFJLRQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 140.14, ALogP 0.67, HBA 2, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: QZAIUSCFELFJJH-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 446.51, ALogP 6.54, HBA 3, HBD 2, PSA 75.21, QED 0.3
Compound (SMILES): O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: JFYTYRHCPJCFLR-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 445.52, ALogP 6.57, HBA 3, HBD 3, PSA 78.01, QED 0.26
Compound (SMILES): Cn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: KMHLLIVOKPLPEQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.53, ALogP 6.55, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: JWBYOHPEBDBAKD-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 459.55, ALogP 6.58, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): O=C(O)c1cc(C2CC2)n[nH]1
InChIKey: GNWMHLBUCXEXPE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 152.15, ALogP 0.99, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): CCn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: DCIIPAVLKWKYHU-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 474.56, ALogP 7.03, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): O=C(O)c1cc(C2CCC2)n[nH]1
InChIKey: VKUSZPYMCIJUJR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 166.18, ALogP 1.38, HBA 2, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): CCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: CPFISVQCSDMJIK-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.58, ALogP 7.07, HBA 4, HBD 2, PSA 67.15, QED 0.25
Compound (SMILES): CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: YRDBFNSHMWVDKD-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 501.63, ALogP 7.7, HBA 4, HBD 2, PSA 67.15, QED 0.22
Compound (SMILES): O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CC(=O)O)c1
InChIKey: MJELHVVNAHMRDK-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 503.56, ALogP 6.13, HBA 5, HBD 3, PSA 104.45, QED 0.22
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCF)c1
InChIKey: BTCDYNBRQIAZPE-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 492.55, ALogP 6.98, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: XOHXORGNNPGARI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.5, ALogP 7.41, HBA 3, HBD 1, PSA 59.67, QED 0.28
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: JQBCUHZQZMCGDR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 7.15, HBA 2, HBD 2, PSA 62.32, QED 0.28
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: SJRVJRYZAQYCEE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCCCCc1cc(C(=O)O)[nH]n1
InChIKey: ZHDMNUKZNCXRJD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 182.22, ALogP 1.84, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(O)C(=O)O)c1
InChIKey: XNUXWDRMQSICPA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 474.56, ALogP 6.55, HBA 4, HBD 2, PSA 75.35, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)n[nH]1
InChIKey: QBPUOAJBMXXBNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.19, ALogP 1.77, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(C(=O)O)c1
InChIKey: ZMVCYQNYGPSLAV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.53, ALogP 7.13, HBA 3, HBD 1, PSA 55.12, QED 0.3
Compound (SMILES): O=C(O)c1cc(Cc2ccccc2)n[nH]1
InChIKey: YYEOXPLPYNYVRY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 202.21, ALogP 1.7, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=C(O)c1cc(Cc2cccc(Cl)c2)n[nH]1
InChIKey: UYMDSFKYOCEPFN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 236.66, ALogP 2.35, HBA 2, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): CC1CCc2c(C(=O)O)n[nH]c21
InChIKey: NFQIURPKSWTDGP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Agonist activity against mouse GPR109a assessed as forskolin-induced cAMP accumulation
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 166.18, ALogP 1.16, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): CCc1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: OVSRJGILQQUNBM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.56, ALogP 7.97, HBA 3, HBD 1, PSA 59.67, QED 0.25
Compound (SMILES): Clc1cccc(CN(CC2CC2)[C@@H]2CCNC2)c1Cl
InChIKey: MDQSOSLERPCADB-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 299.25, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(CC2CC2)[C@H]2CCNC2)c1Cl
InChIKey: MDQSOSLERPCADB-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 299.25, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(Cc2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KQOBDZDVQFUADH-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.27, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): Clc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KQOBDZDVQFUADH-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.27, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): Clc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
InChIKey: PIMIZGGCAMLEJJ-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.27, ALogP 3.34, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(Cc2ccccn2)[C@@H]2CCNC2)c1C
InChIKey: CHDGVSNCSOCUHK-LJQANCHMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.43, ALogP 3.06, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Cc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1C
InChIKey: CHDGVSNCSOCUHK-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.43, ALogP 3.06, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC3CCCC3)cc(OC3CCCC3)c2)cc1)C(=O)O
InChIKey: NFNUTCDJMMLZMX-CJXXQJBOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.63, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
InChIKey: NRMWWURWZRGVIQ-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.85, ALogP 2.99, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: MKNCFIMZZSMFIK-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.85, ALogP 2.99, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1c(CN(C2CCOCC2)[C@H]2CCNC2)cccc1C(F)(F)F
InChIKey: OVZCYWBNBLGMMB-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.4, ALogP 3.36, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): COc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C
InChIKey: IVMHSWRHRXAZNE-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.43, ALogP 2.35, HBA 4, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Fc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C(F)(F)F
InChIKey: VWGQRLFYWPDXNG-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 346.37, ALogP 3.19, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): Cc1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: WMWARSGGACJLII-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.41, ALogP 2.34, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): FC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1
InChIKey: NUAORYLXEWKQRZ-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 328.38, ALogP 3.05, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): c1ccc(-c2ccccc2CN(C2CCOCC2)[C@H]2CCNC2)cc1
InChIKey: KAVHHDMCLXFYPS-NRFANRHFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Fc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)c(F)c1F
InChIKey: RVDUVVPILREHEK-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA from human NET expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.35, ALogP 2.45, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cccnc1
InChIKey: VYWADYKBCDKIHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 391.81, ALogP 3.78, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ncccn1
InChIKey: DUGNCJWJJGAZFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 392.8, ALogP 3.18, HBA 5, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cccnn1
InChIKey: PHMXSCYSMAICDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 392.8, ALogP 3.18, HBA 5, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: UKIQVCFHWAXEOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 390.83, ALogP 4.39, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1C(F)(F)F
InChIKey: KSNLPRQYWBIDPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.82, ALogP 5.41, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Cl)cc2CN2C(=O)c3ccccc3C2=O)c1
InChIKey: URSPQVYFZHQLIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 420.85, ALogP 4.4, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: VZCFCMVPYUTSDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 420.85, ALogP 4.4, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ncccc1O
InChIKey: CIKGPUMGMDFOOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 407.81, ALogP 3.49, HBA 5, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRZYSSVZZSDOHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 435.82, ALogP 4.3, HBA 5, HBD 1, PSA 109.62, QED 0.36
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1
InChIKey: BXCVNDLGUWFNBK-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced calcium mobilization
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.35, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: LWGKDNSBIOCANF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 396.87, ALogP 4.66, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccco1
InChIKey: PASZTKJWCDEAIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 380.79, ALogP 3.98, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cncs1
InChIKey: XHXBNRQFCDKQLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 397.84, ALogP 3.85, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): [3H]c1c(Cl)ccc(COc2cccc(C(=O)O)c2OCc2ccc(Cl)c([3H])c2Cl)c1Cl
InChIKey: RZFRHJXGOFXNIG-BGVJATAGSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from mFABP by fluorescence based-assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.15, ALogP 7.16, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccccc2)c1
InChIKey: QXVPRNBTJIQOSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCc2ccccc2)CC(=O)O)c1
InChIKey: HIVZYXZNRQARJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 470.57, ALogP 5.4, HBA 5, HBD 1, PSA 75.8, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCCc2ccccc2)CC(=O)O)c1
InChIKey: OKAJTZNCNFNXOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 484.6, ALogP 5.79, HBA 5, HBD 1, PSA 75.8, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)c1
InChIKey: LJZHNKCEYGGJMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)c1
InChIKey: HBRAVDOKKHPFKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: ATLVKBLXBQNFLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 562.67, ALogP 6.94, HBA 6, HBD 1, PSA 85.03, QED 0.16
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cccc3ccccc23)c1
InChIKey: NICLRQUMPVQLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccc3ccccc3c2)c1
InChIKey: XUBYXZHNJJOWHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2cc3ccccc3[nH]2)c1
InChIKey: YNXRFWZPBMIXCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 495.58, ALogP 5.84, HBA 5, HBD 2, PSA 91.59, QED 0.24
Compound (SMILES): CCCCCCCN(CC(=O)O)Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: HPMCRWIRWDSQIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 464.61, ALogP 6.13, HBA 5, HBD 1, PSA 75.8, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CCOCc2ccccc2)CC(=O)O)cc1
InChIKey: WEJIGJHEKHEJBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 500.6, ALogP 5.37, HBA 6, HBD 1, PSA 85.03, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3c(c2)OCO3)cc1
InChIKey: COCLDEIMTMDHQO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 500.55, ALogP 5.09, HBA 7, HBD 1, PSA 94.26, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DTWOWMJMAWJRCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HJUKWDHJEFRHJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 548.64, ALogP 7.15, HBA 6, HBD 1, PSA 85.03, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: KKTNEVSIJGCPKF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 562.67, ALogP 6.94, HBA 6, HBD 1, PSA 85.03, QED 0.16
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc3ccccc23)cc1
InChIKey: WBALXMXWDUKHNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3ccccc3c2)cc1
InChIKey: GCTXYQMUIGPOAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.6, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccn2)cc1
InChIKey: UGNCHYOBPJJLAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.53, ALogP 4.75, HBA 6, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: AZZUNYXUAWUJFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.05, ALogP 7.27, HBA 6, HBD 1, PSA 88.94, QED 0.17
Compound (SMILES): Cn1cc(Cc2cn(C)c3ccccc23)c2ccccc21
InChIKey: ZACMZGNBTFBTPV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 4.26, HBA 2, HBD 0, PSA 9.86, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1c(C)[nH]c2ccccc12
InChIKey: SAHVNKPLKUYHAO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 4.86, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1
InChIKey: JTPGESPWPBXUEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 306.37, ALogP 4.26, HBA 2, HBD 2, PSA 50.04, QED 0.59
Compound (SMILES): Brc1ccc2[nH]cc(Cc3c[nH]c4ccc(Br)cc34)c2c1
InChIKey: QUNVWKDXAHYQTO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 404.11, ALogP 5.77, HBA 0, HBD 2, PSA 31.58, QED 0.43
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIKey: ZCVQDNGOBFARHQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.09, ALogP 4.81, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1ccccc1COc1c(Br)cc(CCC(=O)O)cc1Br
InChIKey: AGHZMEAERHWCSB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.12, ALogP 5.12, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Cc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: OSDJZABHEFWQAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.12, ALogP 5.12, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Cc1ccc(COc2c(Br)cc(CCC(=O)O)cc2Br)cc1
InChIKey: RPFZTCWLIDXIQK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.12, ALogP 5.12, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(C(F)(F)F)c2)c(Br)c1
InChIKey: NNEWESUWHJGSMJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.09, ALogP 5.83, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1
InChIKey: LWSPPCNYLDHZNN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 448.54, ALogP 5.46, HBA 2, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1
InChIKey: LKIKBJBECFALSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.99, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: UNNGIWGWNCAHFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.11, ALogP 4.39, HBA 3, HBD 2, PSA 72.55, QED 0.67
Compound (SMILES): CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: HNHRKBWCJIABCS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.16, ALogP 5.24, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CCN(CC)c1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIKey: KVHGFYBGJGPWIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity at human TRbeta1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 485.22, ALogP 5.65, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CCOc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: XFNMSQVYPMHGFU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.47, ALogP 2.75, HBA 8, HBD 0, PSA 73.26, QED 0.7
Compound (SMILES): NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OZDWAHBMLHXZTI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
InChIKey: GEHJIACZUFWBTK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 416.28, ALogP 2.43, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-IHWYPQMZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: BLERWXHSFNXEFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.51, ALogP 2.41, HBA 9, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(F)cc2)C3)cc2ccccc21
InChIKey: XXFZWQNDUDEIOH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 506.6, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2c(F)cccc2F)C3)cc2ccccc21
InChIKey: HQASURSDDJNDLH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 524.59, ALogP 5.82, HBA 5, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)cc2ccccc21
InChIKey: AGKUZMNQBHXLGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 494.64, ALogP 5.6, HBA 6, HBD 1, PSA 77.4, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(-c4ccon4)s2)C3)cc2ccccc21
InChIKey: AOVLEUVYXSWIDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.69, ALogP 6.25, HBA 8, HBD 1, PSA 103.43, QED 0.27
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1Cl
InChIKey: RYBHKLZSHRZGQK-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 299.71, ALogP 3.86, HBA 4, HBD 2, PSA 62.58, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)OCc1c-2nc2ccc(O)cc2c1Br
InChIKey: UHDQHUPIXKORDL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 344.16, ALogP 3.97, HBA 4, HBD 2, PSA 62.58, QED 0.65
Compound (SMILES): N#Cc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2
InChIKey: BEPBQWCCVBVLGI-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 290.28, ALogP 3.08, HBA 5, HBD 2, PSA 86.37, QED 0.66
Compound (SMILES): C=Cc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2
InChIKey: SDQIIVSWOGDEKO-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 291.31, ALogP 3.85, HBA 4, HBD 2, PSA 62.58, QED 0.71
Compound (SMILES): C#Cc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2
InChIKey: NFDYBNVVFHAKIV-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 289.29, ALogP 3.19, HBA 4, HBD 2, PSA 62.58, QED 0.62
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2
InChIKey: OGDCTCUVBBYZTK-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.32, ALogP 3.77, HBA 4, HBD 2, PSA 62.58, QED 0.72