lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: QXIYOGPRUCDNIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 589.75, ALogP 5.48, HBA 9, HBD 3, PSA 103.24, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: RCFMYOVNMVCRHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 602.67, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: NITOVUIHLVISSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: VKGKEHUDLZDBMP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: YGTYIGUWQYTZMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC#N)ncn1
InChIKey: YXYHBHJWEGGSMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 556.55, ALogP 6.46, HBA 8, HBD 3, PSA 120.55, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(N)c1C
InChIKey: QQWZHMYUROBWLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 4456 nM (pChEMBL 5.349999904632568)
Descriptors: MW 517.52, ALogP 6.03, HBA 7, HBD 3, PSA 110.75, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(NCCCN2CCN(C)CC2)n1
InChIKey: BCNXUFFSRWFFQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 644.71, ALogP 5.58, HBA 10, HBD 3, PSA 116.13, QED 0.17
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)[nH]c2cnnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: JROJOBDTYUBCFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.01, ALogP 3.7, HBA 8, HBD 3, PSA 117.29, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]c(C)c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: NURBYSCFSBBMLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.89, ALogP 5.56, HBA 6, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
InChIKey: QDGJXOSRDOUWFQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511, ALogP 5.14, HBA 6, HBD 3, PSA 95.17, QED 0.26
Compound (SMILES): O=C(NCCN1CCCC1)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
InChIKey: SJCQYTOHJMCKJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.99, ALogP 4.9, HBA 6, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCC(C(C)C)CC3)CC2)c2ccccc21
InChIKey: XSGGRILSKJJOSZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 413.56, ALogP 3.9, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c(C)c(C)[nH]c12
InChIKey: YIIXUMVWJVOYNW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 279.39, ALogP 4.41, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChIKey: GTTBEUCJPZQMDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)C)CC3)CC2)C1=O
InChIKey: RPOIPEFQICFLBC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.59, ALogP 3.28, HBA 4, HBD 1, PSA 65.01, QED 0.79
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: WHQPFMYEHBORQQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 462.66, ALogP 2.98, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: DJCHJXJTDJZMOI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.63, ALogP 2.98, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)[nH]c12
InChIKey: FGLOYVLTOMTFMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 372.47, ALogP 4.56, HBA 4, HBD 2, PSA 62.71, QED 0.55
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2ccccc2)cc2c(C)c(C)[nH]c12
InChIKey: ZTYNKXLNXRQPMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.49, ALogP 6.08, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: SZPJAZAOTADHKI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.48, ALogP 4.54, HBA 3, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: UMIBNFDCUFYJCB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.48, ALogP 3.77, HBA 4, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2cccc(=O)[nH]2)cc2c(C)c(C)[nH]c12
InChIKey: QEHHTVFVEDPISA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 372.47, ALogP 4.76, HBA 3, HBD 3, PSA 73.57, QED 0.48
Compound (SMILES): Cc1cc(C)cc(OCC2CNC(=O)O2)c1
InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.26, ALogP 1.79, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)NNc1nncc2ccccc12
InChIKey: WGZDBVOTUVNQFP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.24, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIKey: MZBCWMLDVRAXQY-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 531.74, ALogP 5.2, HBA 6, HBD 2, PSA 96.97, QED 0.24
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OCc1ccccc1
InChIKey: MHODVJVESFLWQL-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 565.76, ALogP 5.6, HBA 6, HBD 2, PSA 96.97, QED 0.19
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)Cc1cc2ccc(Cl)cc2s1
InChIKey: IZQYFZRXSFVMFI-HKBQPEDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 640.29, ALogP 6.9, HBA 6, HBD 2, PSA 87.74, QED 0.12
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCCCCCCCC3)CC2)c2ccccc21
InChIKey: WCIVSVZBQLCKAD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 427.59, ALogP 4.57, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCCCCCCCC3)CC2)C1=O
InChIKey: ZGRPBBKULOZLTJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.62, ALogP 3.95, HBA 4, HBD 1, PSA 65.01, QED 0.77
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O
InChIKey: RZDUOQROGWWVSU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.69, ALogP 3.66, HBA 4, HBD 1, PSA 72.96, QED 0.72
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O
InChIKey: DWNXBBYXVSGXIV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 462.66, ALogP 3.66, HBA 4, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CESQEGKZVXLYKV-JPVZDGGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 304.82, ALogP 4.47, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCNC2=O)cc2c(C)c(C)[nH]c12
InChIKey: XIHFOOAKDQNZGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.47, ALogP 3.94, HBA 3, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
InChIKey: JHGFMOUZDYZILF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 400.53, ALogP 5.05, HBA 5, HBD 1, PSA 51.85, QED 0.51
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: MONVGMXMCOSOEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.53, ALogP 4.03, HBA 6, HBD 2, PSA 72.08, QED 0.5
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: XXODNTBQCNWAAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 422.53, ALogP 3.24, HBA 6, HBD 2, PSA 79.62, QED 0.64
Compound (SMILES): COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
InChIKey: HMCCXLBXIJMERM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 446.49, ALogP 3.12, HBA 8, HBD 3, PSA 127.35, QED 0.46
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: LYKXFKUSOXETGV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: XFEJPTLRXOZZDA-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 535.73, ALogP 5.11, HBA 5, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1
InChIKey: OCZMNYKUZZMGJF-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.76, ALogP 5.17, HBA 6, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIKey: RRISCGLVYBLGLP-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 620.65, ALogP 5.93, HBA 6, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccccc2s1
InChIKey: SDWSXUZGRDKRFJ-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 591.82, ALogP 6.32, HBA 6, HBD 2, PSA 87.74, QED 0.15
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2cccnc2s1
InChIKey: QRZGIZWNQIUSQZ-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 592.81, ALogP 5.72, HBA 7, HBD 2, PSA 100.63, QED 0.16
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCC3)CC2)S1(=O)=O
InChIKey: RNFVATSQPZCTFL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.58, ALogP 2.49, HBA 4, HBD 1, PSA 72.96, QED 0.76
Compound (SMILES): C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
InChIKey: AWDJPCNXSYKBPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 412.54, ALogP 5.22, HBA 5, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): CC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: RSHJCGZZSGNBHO-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC[C@H](C)CNC(=O)OCCCc1c[nH]cn1
InChIKey: IGFRVSYYVNOZIU-JTQLQIEISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: CGCSONSXFOSORP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.19, ALogP 4.44, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: GMQQMSKNSNVPOW-VOTSOKGWSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: KRMLZRDHQHQPJW-BQYQJAHWSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIKey: ONGQTEYIIKGJGV-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE in erythrocyte
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 597.85, ALogP 6.38, HBA 7, HBD 2, PSA 87.74, QED 0.15
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: RGJNSJKRCNTAGB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.62, ALogP 3.67, HBA 4, HBD 1, PSA 65.01, QED 0.78
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC4CCCCC4C3)CC2)C1=O
InChIKey: AMSDLHMBLLSAKF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.6, ALogP 3.42, HBA 4, HBD 1, PSA 65.01, QED 0.79
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O
InChIKey: XSGXITVXIZLDNN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.67, ALogP 3.12, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): CCCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: BOAJEIFQZOFOCK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: BOAJEIFQZOFOCK-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCCC(C)CNC(=O)OCCCc1c[nH]cn1
InChIKey: LPIYSDRZAIUAIP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCC(C)CCNC(=O)OCCCc1c[nH]cn1
InChIKey: HGXALICWKOVEQW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): Clc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: NBEFPXHBLZGXNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in BHK cells by calcium mobilization assay
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O
InChIKey: VZLSLBVSXDAJEI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.64, ALogP 3.13, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CC[C@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-WGSAOQKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc21
InChIKey: LRZFEWAQPXYWOH-KDURUIRLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.58, ALogP 3.4, HBA 5, HBD 1, PSA 59.27, QED 0.82
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cc(-c4cc5ccccc5s4)ccn3)C2)cc1F
InChIKey: YBTIDKMFVSZULE-HOTGVXAUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Mus musculus
UniProt: P43346
Assay: Inhibition of deoxycytidine kinase in anti CD3 and anti CD28 -stimulated mouse T cells assessed as reduction in [3H]deoxycitidine incorporation
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.51, ALogP 3.76, HBA 7, HBD 2, PSA 102.9, QED 0.49
Compound (SMILES): CCCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: JDUPATOWYGPGEY-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCCCC[C@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: JDUPATOWYGPGEY-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SF9 cells coexpressing Galphai2, Gbeta1gamma2
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: MUVYYVZAJFICKR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1cc2c(N)ncnc2s1
InChIKey: NTRDNLUCOPAXFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 3.34, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1
InChIKey: QUMAYKINOQNINW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.48, ALogP 4.36, HBA 5, HBD 1, PSA 71.11, QED 0.53
Compound (SMILES): COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
InChIKey: IDOWTHOLJBTAFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 300.31, ALogP 3.78, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NNAIYOXJNVGUOM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): Fc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FQRFQQLJZXACCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in BHK cells by calcium mobilization assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.15, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1
InChIKey: LRVWWMYFXPCSOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 308.37, ALogP 2.74, HBA 7, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: OHHYMRXMQDCMJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.88, ALogP 4.35, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)c1
InChIKey: CAGGJQMNJSBPME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.88, ALogP 4.35, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: JAWSBANLAJSGJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: GUEWKXBGUZVNEZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.77, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: LRXRNLQJXRYLBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]3-methoxy-5-(2-pyridinylethynyl) pyridine from mGluR5
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.83, ALogP 4.85, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIKey: PIGMXBSUAPIWMM-YLSAJCSVSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 378.86, ALogP 2.36, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIKey: OMVMGDVRMSCTFN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 435.55, ALogP 3.9, HBA 6, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICUTUKXCWQYESQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.59, ALogP 5.29, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: SOLCZUBPADGMSF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): c1ccc([C@@H]2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIKey: RGZGFOJOCZGGIT-NRFANRHFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]human PP from human NPY4 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.63, ALogP 6.6, HBA 6, HBD 2, PSA 49.31, QED 0.35
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: HZBVCRHOVMWXFJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.22, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: VGCOQJLQONFPQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.22, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: KNOKPCYNPQUWTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.87, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: IARQATBJLLWKHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.44, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c1
InChIKey: KJEOTBXAEXGDDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.44, ALogP 4.72, HBA 4, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIKey: SOONLSMFDWIFKR-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand displacement assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 566.39, ALogP 7.18, HBA 5, HBD 1, PSA 77.13, QED 0.24
Compound (SMILES): CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIKey: CYIZQJGLXPBOFM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of N-terminal His-tagged human recombinant SET7/9 expressed in Escherichia coli by microbeta counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.49, ALogP 3.14, HBA 6, HBD 3, PSA 80.21, QED 0.4
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: CTXSAOLIPRDNRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.59, ALogP 7.51, HBA 7, HBD 1, PSA 87.11, QED 0.2
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)s1
InChIKey: ODIJMXCJWMOZFJ-PGRDOPGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [125I]7OH-PIPAT from dopamine D2 receptor from rat brain homogenate
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 493.62, ALogP 5.33, HBA 7, HBD 0, PSA 46.84, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3F)C2)n1C
InChIKey: MDHNTQJUKKBCMM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 447.97, ALogP 4.33, HBA 7, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F
InChIKey: OPTJHAAZKYNBRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.56, ALogP 4.56, HBA 8, HBD 0, PSA 69.21, QED 0.34
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC4CCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: BONJIRURBUJMTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 599.63, ALogP 8.05, HBA 7, HBD 1, PSA 87.11, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: ACQYFJQQVQUSCP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 557.52, ALogP 7.05, HBA 7, HBD 1, PSA 100.25, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC4CCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: AKKSTCSPKUCDST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 583.56, ALogP 7.58, HBA 7, HBD 1, PSA 100.25, QED 0.19
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1O
InChIKey: WDHLJEOPUWGKKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: HIRZFMOIKMLUHF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: HIRZFMOIKMLUHF-LAUBAEHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [125I]7OH-PIPAT from dopamine D2 receptor from rat brain homogenate
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl
InChIKey: DHOZKKHZCBDGEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460, ALogP 4.2, HBA 8, HBD 0, PSA 69.21, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(OC(F)(F)F)c3)C2)n1C
InChIKey: MGPVNTUQZHCXQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): CCC(C)C(CC)C(N)=O
InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.54, HBA 1, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: CKQMTXLABQTGQB-DHZHZOJOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Br)cc3)C2)n1C
InChIKey: TXPWWEBUZHUGQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.43, ALogP 4.3, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1
InChIKey: AVTONHYDPSFOLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: XNAWXFHJMUGSMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.52, ALogP 6.13, HBA 8, HBD 1, PSA 100, QED 0.25
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: BHEULCHLEQZIPU-PKNBQFBNSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 5132 nM (pChEMBL 5.289999961853027)
Descriptors: MW 283.33, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1
InChIKey: VSHFJDFDEHUHMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.56, ALogP 3.54, HBA 8, HBD 0, PSA 69.21, QED 0.4
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: HIMYUCHIDOKJFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.58, ALogP 6.91, HBA 8, HBD 1, PSA 100, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: YUQDCYGNFHDRMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 575.57, ALogP 6.3, HBA 9, HBD 1, PSA 112.89, QED 0.22
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)cc3)C2)n1C
InChIKey: JASDXILVHIDXCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: WFRIQMIPJKSYEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.46, ALogP 5.66, HBA 8, HBD 1, PSA 113.14, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(Cl)c3)C2)n1C
InChIKey: LCSARSYDEHXRBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)cc3)C2)n1C
InChIKey: QLOCSQXNJJSRQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: JTPBHSOTKJMPKR-MHECFPHRSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.48, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: DNHZIQUHIDDATB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.51, ALogP 6.44, HBA 8, HBD 1, PSA 113.14, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: YJQWSGKPHYWIRY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 585.53, ALogP 5.49, HBA 9, HBD 1, PSA 116.38, QED 0.26