lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JXIZWVBNXZXRKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in baculovirus-SF21 cell system preincubated for 60 mins by time resolved-fluorescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.46, ALogP 4.4, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12
InChIKey: GDJKXOLGMVNOGF-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 411.5, ALogP 6.53, HBA 3, HBD 2, PSA 49.41, QED 0.47
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1
InChIKey: RGMOSYPQLNCAFJ-STBIYBPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.91, ALogP 6.88, HBA 3, HBD 2, PSA 49.41, QED 0.43
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12
InChIKey: NLDACKJWSTTYSC-MTDXEUNCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 397.47, ALogP 6.14, HBA 3, HBD 2, PSA 49.41, QED 0.52
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12
InChIKey: SGSLRJUNARVKFS-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 427.5, ALogP 5.51, HBA 4, HBD 3, PSA 69.64, QED 0.48
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: IDOKWANEHDNOLY-XHPQRKPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 385.41, ALogP 4.34, HBA 4, HBD 3, PSA 69.64, QED 0.58
Compound (SMILES): CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: NMIXBOUDRDWICA-OOAXWGSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 399.44, ALogP 4.73, HBA 4, HBD 3, PSA 69.64, QED 0.56
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BUHNODQEWUMKMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.61, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.52
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WPTTVJLTNAWYAO-KPOXMGGZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 505.7, ALogP 6.38, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: DQEGKWHMQYJUKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 333.36, ALogP 2.55, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccccc3)nc3ccccc32)n1
InChIKey: LMQMCAIBWQKCOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 317.36, ALogP 2.84, HBA 7, HBD 2, PSA 94.54, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc(O)cc(O)c3)nc3ccccc32)n1
InChIKey: ONHIMGKUIUZJBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.35, ALogP 2.26, HBA 9, HBD 4, PSA 135, QED 0.44
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: VUJYIIWLRJBFNL-IRJALKPHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 419.55, ALogP 4.5, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
InChIKey: SEKOTFCHZNXZMM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 422.47, ALogP 3.37, HBA 7, HBD 1, PSA 102.66, QED 0.48
Compound (SMILES): CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: VNRFZHXTMQEXQW-XHDPSFHLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.8, ALogP 3, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: XNZHLLAIQAZMMY-BLLLJJGKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 297.83, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3K-C2alpha
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor D3.32E mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S6.55A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2Br)cc1
InChIKey: ZVRXOXFSMYJETP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor by radioligand binding assay
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: VCKIDQVWSDVZCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor by radioligand binding assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 493.41, ALogP 5.58, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GOEBONIOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 > 29300 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIKey: FBHNLBFMQWTPTN-WBVHZDCISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 456.55, ALogP 3.89, HBA 7, HBD 4, PSA 124.85, QED 0.36
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JOAWBRMGMMCJGS-ZBFHGGJFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 448.58, ALogP 3.24, HBA 7, HBD 4, PSA 138.84, QED 0.48
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JTGMDPHLGBACAV-YJYMSZOUSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 444.5, ALogP 2.42, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: QLCDVXBLLOIZEO-UTKZUKDTSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.55, ALogP 3.27, HBA 8, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1
InChIKey: ANERBUIPYRATIP-VLIAUNLRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.57, ALogP 2.69, HBA 8, HBD 4, PSA 134.08, QED 0.45
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: XXCHHDLPUJYVJU-UTKZUKDTSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 478.6, ALogP 3.08, HBA 8, HBD 4, PSA 134.08, QED 0.42
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIKey: FGVBXWYMYMNXGE-GDBMZVCRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.59, ALogP 3.73, HBA 8, HBD 3, PSA 125.29, QED 0.53
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: PCTRICLZSMFSET-GDBMZVCRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.59, ALogP 3.29, HBA 7, HBD 3, PSA 130.05, QED 0.56
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: ABBVAIMDGQMDHS-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 374.44, ALogP 3.68, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JXIZWVBNXZXRKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells preincubated for 60 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.46, ALogP 4.4, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12
InChIKey: GDJKXOLGMVNOGF-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with PEPCK assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.5, ALogP 6.53, HBA 3, HBD 2, PSA 49.41, QED 0.47
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1
InChIKey: RGMOSYPQLNCAFJ-STBIYBPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with PEPCK assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 431.91, ALogP 6.88, HBA 3, HBD 2, PSA 49.41, QED 0.43
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12
InChIKey: NLDACKJWSTTYSC-MTDXEUNCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with PEPCK assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.47, ALogP 6.14, HBA 3, HBD 2, PSA 49.41, QED 0.52
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12
InChIKey: SGSLRJUNARVKFS-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with PEPCK assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.5, ALogP 5.51, HBA 4, HBD 3, PSA 69.64, QED 0.48
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: IDOKWANEHDNOLY-XHPQRKPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with PEPCK assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 385.41, ALogP 4.34, HBA 4, HBD 3, PSA 69.64, QED 0.58
Compound (SMILES): CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: NMIXBOUDRDWICA-OOAXWGSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with PEPCK assessed as GRE activation by luciferase reporter gene assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.44, ALogP 4.73, HBA 4, HBD 3, PSA 69.64, QED 0.56
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WPTTVJLTNAWYAO-KPOXMGGZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.7, ALogP 6.38, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: VUJYIIWLRJBFNL-IRJALKPHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.55, ALogP 4.5, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2long receptor expressed in CHO cells after 60 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JTGMDPHLGBACAV-YJYMSZOUSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Ser473 in human PC3 cells by ELISA
Measurement: IC50 > 29300 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 444.5, ALogP 2.42, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: VUJYIIWLRJBFNL-IRJALKPHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 419.55, ALogP 4.5, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4K alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S5.42A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: VUJYIIWLRJBFNL-IRJALKPHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 5221 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.55, ALogP 4.5, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S5.46A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1
Measurement: IC50 > 27542 nM (pChEMBL 4.559999942779541)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using dibenzylfluorescein as a substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: VUJYIIWLRJBFNL-IRJALKPHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.55, ALogP 4.5, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK in human HCT116 cells assessed as after 1 hr by Western blot analysis
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S6.55A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: VUJYIIWLRJBFNL-IRJALKPHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.55, ALogP 4.5, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82