lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc([18F])nc3)cc2)CC1
InChIKey: XWRCSVSWZWMHPY-GLOFJIOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) expressed in CHO cell membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.57, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1
InChIKey: LQXRODXTSWTMOG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human bradykinin B2 receptor expressed in CHO-K1 cells
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 541.72, ALogP 5.55, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1
InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.42, ALogP 4.37, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.47, ALogP 4.11, HBA 4, HBD 1, PSA 52.48, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccccc2)c1
InChIKey: UBZWXZBTCLQFRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 361.49, ALogP 5.31, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2cccs2)c1
InChIKey: ZFRCVULPGRUJCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 367.51, ALogP 5.37, HBA 4, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccsc2)c1
InChIKey: DRSYLBZPVRFSTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 367.51, ALogP 5.37, HBA 4, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(-c2ccco2)c1
InChIKey: XBTWMNHXNQEYOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 351.45, ALogP 4.9, HBA 4, HBD 1, PSA 43.63, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCCCC2)c1
InChIKey: PSXLMQIRHAQLSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 379.54, ALogP 5.99, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCCC2)c1
InChIKey: DNILKHNIQCTYMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 365.52, ALogP 5.6, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2=CCCC2)c1
InChIKey: VSFLBLRRRAGBMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.49, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2CCCC2)c1
InChIKey: ACEXCRCRDMOWEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 353.51, ALogP 5.3, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1OCCNCc1cccc(C2CC2)c1
InChIKey: HAZWYJQEUAUPHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 from rat striatum D2 receptor
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): C1=C(c2cccc(CNCCOc3cccc4c3OCCO4)c2)CCC1
InChIKey: PTSYEFRBIUQVOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 351.45, ALogP 4.19, HBA 4, HBD 1, PSA 39.72, QED 0.76
Compound (SMILES): C[C@@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXJAKLUXZXAYIC-NSHDSACASA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.46, ALogP 0.66, HBA 8, HBD 4, PSA 158.2, QED 0.52
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12
InChIKey: WMTONJUBNSRUDJ-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.72, ALogP 4.55, HBA 8, HBD 4, PSA 144.49, QED 0.17
Compound (SMILES): O=C(O)c1ccc2cccnc2c1O
InChIKey: JYIAZVFJRYLCBH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
InChIKey: OOIJMSVOEKAGEL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1
InChIKey: BKWXCVZIALOBBS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2cccnc2)CC1
InChIKey: FMAJVYNCYIOPMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2cnccn2)CC1
InChIKey: KDHKDFONLOHKCA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ncccn2)CC1
InChIKey: RBKBGIONDAWNLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nccs2)CC1
InChIKey: WOIDDZSLDVWACJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 3.6, HBA 5, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1
InChIKey: JRLRJUXCVXQXRI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.43, ALogP 3, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1
InChIKey: YCMQHZLCRNKFNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(C(C)=O)c1
InChIKey: KHIUUVSTTUGPRZ-CUNXSJBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.61, ALogP 4.45, HBA 5, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(C(C)=O)c1
InChIKey: ZSHFBVRJUAGORQ-FIPFOOKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.64, ALogP 4.84, HBA 5, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CCC(N3CC(COc4ccc(C#N)cn4)C(C)(C)C3=O)CC[C@@H]21
InChIKey: WQKGQPVBVCVYEK-IZHWVNFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.53, ALogP 3.18, HBA 6, HBD 0, PSA 92.52, QED 0.65
Compound (SMILES): CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: FTVCCHUPUJEUIW-FIPFOOKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 509.62, ALogP 5.04, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(N)=O)cc(C(C)=O)c1
InChIKey: BRTWZDQCGNRNRK-LVXARBLLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 2659 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.61, ALogP 3.94, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-VRYLTXLISA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(C(C)=O)c1
InChIKey: VCYYAUWOLSKMPO-CUNXSJBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.6, ALogP 5.43, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): C#CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: MOOPIJCZPWGNKW-FIPFOOKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 491.61, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-ZIOKKRPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(F)F)cc(C(C)=O)c1
InChIKey: VMQXOMTZSIHVEX-LVXARBLLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 517.59, ALogP 5.72, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): CC1(C)C(=O)N(C23CCC(C(N)=O)(CC2)CC3)CC1COc1ccc(C#N)cn1
InChIKey: RIECCHAKVDPPHN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.49, ALogP 2.39, HBA 5, HBD 1, PSA 109.31, QED 0.82
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(C)=O)cc(C(C)=O)c1
InChIKey: ZZJGNQRWIXQQDJ-CUNXSJBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 495.6, ALogP 5, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2cncn2)cc1
InChIKey: NQCWDFHXAMUWTF-HCGXBOKKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.58, ALogP 2.81, HBA 6, HBD 1, PSA 103.34, QED 0.71
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2ccnc2)cc1
InChIKey: AVSHDHHSWZFVQY-JTBBFVBSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 462.59, ALogP 3.42, HBA 5, HBD 1, PSA 90.45, QED 0.71
Compound (SMILES): CCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: SOCOFADTVIPCCY-CUNXSJBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 2082 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.62, ALogP 5.39, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(=N)N)cc(C(C)=O)c1
InChIKey: FVWTYUWMRRCCPG-CPJSRVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495.6, ALogP 4.35, HBA 4, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](/C(N)=N/O)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: UZCSLSQPVOHMEK-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.53, ALogP 3.91, HBA 5, HBD 2, PSA 101.04, QED 0.29
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(=N)N)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: DIFGDVMRNDYUGR-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.09, HBA 4, HBD 2, PSA 92.3, QED 0.51
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](c2nnn[nH]2)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: JIPIIKUPMSVLEL-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.53, ALogP 3.62, HBA 6, HBD 1, PSA 96.89, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: FFTNCZSASXDDKK-FPOVZHCZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.5, ALogP 4.07, HBA 3, HBD 3, PSA 76.95, QED 0.64
Compound (SMILES): O=c1oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2c2cc(O)c(O)cc12
InChIKey: KKEIHFGUYDHUBS-HNQUOIGGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H3N2 neuraminidase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 380.31, ALogP 2.89, HBA 8, HBD 4, PSA 141.34, QED 0.31
Compound (SMILES): CCn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: XUDGCOWUVGYAJW-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.6, ALogP 2.99, HBA 8, HBD 4, PSA 144.49, QED 0.23
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CC3)c12
InChIKey: FYTAWHRFZVJYPT-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 3.77, HBA 8, HBD 4, PSA 144.49, QED 0.18
Compound (SMILES): O=Cc1ccc(O)c(O)c1
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 138.12, ALogP 0.91, HBA 3, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCC3)c12
InChIKey: HJPFFQXHOWOXMX-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.69, ALogP 4.16, HBA 8, HBD 4, PSA 144.49, QED 0.18
Compound (SMILES): CCCn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: BHDFOPDSNPFXBU-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 3.38, HBA 8, HBD 4, PSA 144.49, QED 0.21
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: CVHOPXZORYBSMH-UNMCSNQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.53, ALogP 4.4, HBA 3, HBD 3, PSA 70.23, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1
InChIKey: WYKUNXLKNJTHND-UGKGYDQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.52, ALogP 4.54, HBA 3, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(C(C)=O)c1
InChIKey: RKHFLVYZXJYWKW-RDPSFJRHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.56, ALogP 4.74, HBA 4, HBD 3, PSA 87.3, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C)c1
InChIKey: SLSRYMJCMOWUIE-RDPSFJRHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.55, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: BWFZVCAHTKYRFD-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.58, ALogP 2.5, HBA 8, HBD 4, PSA 144.49, QED 0.25
Compound (SMILES): CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: SHAKAEUQTANHLB-NVQXNPDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 453.6, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC2CC2)c1
InChIKey: UCYBGEFJKJSJQI-HOFKKMOUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CC1(C)C(=O)N(C2CCCCCC2)CC1COc1ccc(C#N)cn1
InChIKey: IIOIWTHGGFXVPM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 341.45, ALogP 3.54, HBA 4, HBD 0, PSA 66.22, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: AZOHUEDNMOIDOC-NVQXNPDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 451.59, ALogP 5.44, HBA 3, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)c1
InChIKey: AEEJHYWVYVJIRH-OFVILXPXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.57, ALogP 4.25, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: NNOWQHZNUGOGEV-FIPFOOKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.64, ALogP 5.87, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: UHVITKONHRHSFJ-FIPFOOKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 493.62, ALogP 5.64, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(C#N)cn1
InChIKey: OHFPORFQCIWVDI-NFAVILPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.78
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: JJCRBJIDRBAGOY-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 2443 nM (pChEMBL 5.610000133514404)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): Cc1ccc(OCc2c(Cl)cccc2Cl)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: LBTRYVIKJMHFJT-HCDPAPFBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: VDVWBLTUVKUGOI-NBVRZTHBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 642.57, ALogP 7.3, HBA 5, HBD 1, PSA 81.7, QED 0.16
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)O)c1
InChIKey: FAXIRNNCCHWLOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: HGXLFRQXTJDGCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 533.72, ALogP 6.25, HBA 5, HBD 1, PSA 72.47, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: PVEDRJQMQCUOOM-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.47, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1)NS(=O)(=O)c1cccs1
InChIKey: ORLFWIZCXVABPG-BMRADRMJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.68, ALogP 6.59, HBA 5, HBD 1, PSA 72.47, QED 0.21
Compound (SMILES): O=C(/C=C(\O)c1nc[nH]n1)c1ccc(Cc2ccc(F)cc2)o1
InChIKey: HFHDGHOGHWXXDT-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.29, ALogP 2.91, HBA 5, HBD 2, PSA 92.01, QED 0.43
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Oc1cc(O)cc(CCc2ccc(O)cc2O)c1
InChIKey: IEOZKGCYMAJAHS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase at 1.2 uM
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 4, PSA 80.92, QED 0.67
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccccc3)nnc2c1
InChIKey: PLXYCTXKBDOHAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.43, ALogP 5.36, HBA 4, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): CN1CCC[C@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: PYQSTIYOJQKQEZ-YUFDWGCQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-RQJHMYQMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: LREWFVYIDKQTCI-FLPZBXERSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: VKSVQVYACBUCLQ-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 529.68, ALogP 6.41, HBA 5, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): Cc1cc(C)c(-c2cc(C)c3nc(Nc4ccccc4)nnc3c2)c(C)c1
InChIKey: ZHVJPJYSKUEODB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.46, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: VQDKNZHEUFCAEA-ZXCYXOSYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 529.68, ALogP 6.41, HBA 5, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIKey: LDBYEQVSQBZSEH-BDXQXIFWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 264.32, ALogP 4.04, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1C/C=C/c1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: HOAMCXAQSGXFFN-XEIPJVJCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.53, ALogP 4.52, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1/C=C/Cc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: PEXWYCRWRXGYBH-XIFKOZHTSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.53, ALogP 4.52, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: UIMOCAMZLBHNCQ-CTLAPNPFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CCCCc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
InChIKey: KJIBUWZGIDVJIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.54, ALogP 6.7, HBA 4, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1
InChIKey: FILFMHYETWZKSH-GLDNGRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1
InChIKey: FOWNATDGGRVFPX-QUUIIRRUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: UZOKLIQHROZOQA-GUNRCEPCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.47, ALogP 5.63, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: LLYRAKUTPUBVDD-REFRTJCBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): CC(=O)Nc1nnc2cc(-c3c(C)cccc3C)cc(C)c2n1
InChIKey: KVHBEIUIQQKMED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invitrogen, Madison Wis.), ATP (3 μM), a tyrosine kinase substrate (PTK2, 250 μM, Promega Corp., Madison Wis.), and test agents (at concentrations ranging from about 1 nM/l to about 100 μM/l), in the presence of Src kinase reaction buffer (Upstate USA, Lake Placid N.Y.). After reacting for about 90 minutes at room temperature, residual ATP was determined using a luciferase-based assay (KinaseGlo, Promega Corp.) as a measure of kinase activity.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 3.58, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): O=C(O)Cc1ccc(OCc2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: JHDUFKJHBFYHOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.83, ALogP 6.32, HBA 6, HBD 2, PSA 110.89, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: LAAKMOGOHZFUOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 511.36, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: DXMIYIOTJIKIJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.33, ALogP 5.82, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): Cc1cc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: ZMAOAJYZTZDQLX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.39, ALogP 5.9, HBA 6, HBD 2, PSA 110.89, QED 0.24
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: HINPKGVWVQYESB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511.36, ALogP 5.75, HBA 5, HBD 2, PSA 101.66, QED 0.28
Compound (SMILES): O=C(O)CCc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: HCDGYPYEMIZSLM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 525.39, ALogP 6.14, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1noc(-c2ccccc2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: WURVUFQXWVINHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 541.39, ALogP 5.76, HBA 6, HBD 2, PSA 110.89, QED 0.25
Compound (SMILES): CC(C)c1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: VGDVHUHMEGINCY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 477.34, ALogP 5.21, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: CUTONGFQGBPDDB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.32, ALogP 5.34, HBA 6, HBD 2, PSA 114.8, QED 0.3
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCCC4)c3)nnc2c1
InChIKey: DEUUCYCGMWGKGM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): Cc1ccccc1-c1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: MAJGTGCBCFNXIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.39, ALogP 6.06, HBA 5, HBD 2, PSA 101.66, QED 0.26
Compound (SMILES): O=C(O)Cc1cccc(-c2noc(-c3ccccc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIKey: JYAAMGHQVBAUOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta by cell-based transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 545.81, ALogP 6.4, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2
InChIKey: XPMCEWWRVJLSLM-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
InChIKey: XIWCDUHPYMOFIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as PGE2 production from arachidonic acid after 20 mins enzyme immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: BPIUYWHULQJMGZ-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 562.59, ALogP 5.34, HBA 6, HBD 1, PSA 70.83, QED 0.34
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12
InChIKey: UMUMRNRVJNFLPT-SLEUVZQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human FXa using tripeptide substrate at 37 degC
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 533.55, ALogP 4.92, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
InChIKey: XUSYGBPHQBWGAD-PJSUUKDQSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 330.42, ALogP 4.29, HBA 4, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[nH]c1=O
InChIKey: JZVUQVMVBXOURL-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor assessed as inhibition of muscle contraction in mouse vas deferens assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 620.8, ALogP 2.35, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44