lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
InChIKey: JITONTGSEKFAFI-VMNRDUPSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 589.87, ALogP 1.56, HBA 11, HBD 5, PSA 200.59, QED 0.19
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
InChIKey: XPNXJUTYEUAHQN-YVLHZVERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 482.55, ALogP 4.61, HBA 7, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C)n3)cc2)cn1
InChIKey: YDOPUDFRUDMVRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.53, ALogP 5.08, HBA 7, HBD 1, PSA 60.56, QED 0.53
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCN[C@H](C)C5)nc4)ccn23)c2cc(F)ccc2n1
InChIKey: FEHGXIRHYJZNRC-GOSISDBHSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 452.54, ALogP 4.86, HBA 6, HBD 1, PSA 58.35, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: AMHGKXPFUYZLEX-ANUZSTDNSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 3357
Compound (SMILES): CCOC(=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
InChIKey: WKKJJBHEVRIXJS-ROMGYVFFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP1 (222 to 535 residues) expressed in Escherichia coli BL21(DE3)RILcodon+ or BL21(DE3)RPcodon+ using 4-nitrophenylphosphate as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 537.51, ALogP 3.24, HBA 10, HBD 2, PSA 180.87, QED 0.19
Compound (SMILES): Cc1cn(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)nc45)nc23)cn1
InChIKey: AFKZNOLMBFWUGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.55, ALogP 4.44, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): CNC(=O)c1cc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)cs1
InChIKey: WYRYAZSGQNDTJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.84, ALogP 3.59, HBA 5, HBD 3, PSA 88.05, QED 0.65
Compound (SMILES): COc1cc2[nH]ncc2c2c1[C@@H](c1ccc(NC3CN(CCCF)C3)cn1)N(CC(F)(F)F)[C@H](C)C2
InChIKey: CXTVOHJJVUKKOE-OYLFLEFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells incubate for 20 mins measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.55, ALogP 4.32, HBA 6, HBD 2, PSA 69.31, QED 0.44
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: QLXWHINWXLLZDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 409.56, ALogP 4.2, HBA 5, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: YCVFGARNICGMLK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.33, ALogP 3.42, HBA 2, HBD 2, PSA 64.78, QED 0.71
Compound (SMILES): Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)cc(=O)n1-c1cccc(Cl)c1Cl
InChIKey: PSVZVCXMHUGMIG-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Antagonist activity at SHP2 in human KYSE520 cells assessed as inhibition of ERK1/2 phosphorylation incubated for 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.39, ALogP 4.69, HBA 5, HBD 1, PSA 64.15, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(O)cc4)c23)c1
InChIKey: FJDMHKWYJAGTLG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 545.65, ALogP 5.62, HBA 7, HBD 4, PSA 109.41, QED 0.16
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCNc3ccc(Cl)cc32)CC1
InChIKey: BWGIKDRKITWRGO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 370.88, ALogP 3.82, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): Oc1ccc(/C=N/n2c(-c3ccccc3-c3ccccc3)n[nH]c2=S)c(O)c1
InChIKey: DFINQLBGVOXBLI-LPYMAVHISA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 388.45, ALogP 4.57, HBA 6, HBD 3, PSA 86.43, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IWJSJLBQXOUMHG-VLLJXJEOSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1383.68
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(S(N)(=O)=O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: QXAYVDUNAMGXAL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.6, ALogP 4.61, HBA 4, HBD 2, PSA 109.15, QED 0.43
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1O
InChIKey: DBQJYWVLJDOTGA-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.88, ALogP 4.64, HBA 5, HBD 2, PSA 73.13, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
InChIKey: PIRGPKPUCMTLMM-SIQFBCDDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 5726.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: BOINVTPNMVFXLH-RDUCGPRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 1206.46
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccccc1
InChIKey: QLWCNJZKCFQJKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant ovine COX1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 225.25, ALogP 2.71, HBA 4, HBD 1, PSA 56.98, QED 0.73
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)cc2[nH]1
InChIKey: GPTLGNUGAWXKOX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-dihydroorotic acid as substrate preincubated for 30 mins followed by substrate addition measured every 10 mins in presence of decylubiquinone by DCIP dye based coupled enzyme assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.37, ALogP 4.9, HBA 2, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SJXDGWLWUDVWGO-DRMPQPDHSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1126.38
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1F)c1ccc2ccccc2c1
InChIKey: CXOSZPBZRSVJMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 714.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.49, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(NCCc1ccc(-c2ccccc2)cc1)n1ccc(=O)[nH]c1=O
InChIKey: XKCHTGDYKXWRTD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using AEA as substrate by HPLC-MS/MS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.36, ALogP 2, HBA 4, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1nccc(Cc2cc(F)cc(C(F)(F)F)c2)n1
InChIKey: SNPGFFQFTGVXLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 460.43, ALogP 3.64, HBA 5, HBD 2, PSA 78.35, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCOCCOc2cc(ccc2C(=O)O)-c2cnn3ccc1nc23
InChIKey: PZILEJGYWZTBCD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to N-terminal His6-tagged CK2alpha (1 to 337 residues) (unknown origin) expressed in BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 440.46, ALogP 3.25, HBA 8, HBD 1, PSA 115.49, QED 0.61
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(NC3COC3)nccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: KAPDMMUGTLZBGM-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.83, ALogP 1.37, HBA 8, HBD 2, PSA 102.55, QED 0.62
Compound (SMILES): CC(C)(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: MGKPVPREOGUKBK-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.6, ALogP 4.65, HBA 5, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): O=C1N=C(NC2CCOC2)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: FARSJDYCUPXKCZ-SXGWCWSVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 374.85, ALogP 3.95, HBA 5, HBD 1, PSA 63.83, QED 0.82
Compound (SMILES): C[C@@H](O)c1nccn1Cc1cc(C#Cc2ccc(CCCO)cc2)on1
InChIKey: ADTNNAQOIVHYIK-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.41, ALogP 2.3, HBA 6, HBD 2, PSA 84.31, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4nccc(F)c34)cs2)c1
InChIKey: SVIIJGJUTPYVPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 445.5, ALogP 3.38, HBA 6, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): c1ccc(CCCCNCCC2CCCC(c3ccccc3)C2)cc1
InChIKey: OJMFGKSEHJCEGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.54, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(CCC(=O)O)o2)cc1
InChIKey: YOBMJIBXRLXMAR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL assessed as reduction in GW4064-induced activity incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 274.32, ALogP 3.05, HBA 4, HBD 1, PSA 76.22, QED 0.93
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(OC(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: HQXPQGGUDYBGKG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 525.53, ALogP 5.05, HBA 4, HBD 3, PSA 104.89, QED 0.22
Compound (SMILES): CCC(=O)NCCOCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: SJKRPXKOBLFWMO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in Sf21 cells by mobility shift assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 772.41, ALogP 6.12, HBA 11, HBD 4, PSA 163.88, QED 0.1
Compound (SMILES): C[C@H](c1ccc(-c2cc(Cl)ccc2-c2nc(=O)o[nH]2)cc1)N(CC1CC1)c1nc2c(C(=O)O)cccc2o1
InChIKey: AZONPSCQEAGSTE-OAHLLOKOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 530.97, ALogP 6.17, HBA 7, HBD 2, PSA 125.46, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1
InChIKey: VUFVNHBHOYPKGQ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 409.42, ALogP 2.98, HBA 6, HBD 3, PSA 120.77, QED 0.45
Compound (SMILES): CC(NC(=O)c1cccc2ccccc12)C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1
InChIKey: DKPPUYRWTXDJIE-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of Candida albicans ATCC SC5314 CYP51 incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 440.5, ALogP 3.22, HBA 5, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2sc3nc(C)cc(C)c3c2=O)CC1
InChIKey: XXUFNNVFZFVKGP-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Inhibition of GST-tagged human TMPK expressed in Escherichia coli BL21 incubated for 10 mins by luciferase-coupled TMPK assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.45, ALogP 1.38, HBA 7, HBD 0, PSA 84.74, QED 0.81
Compound (SMILES): Cc1nc(C)c(-c2cc(C3(c4ccccc4)CC3)[nH]n2)s1
InChIKey: XBWPVPSRHCERLN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.41, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: SRCGSXKCMDYLRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 639.67, ALogP 2.26, HBA 9, HBD 6, PSA 208.9, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: PHKRNGLVWHGYSS-QQEAHNHNSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 4212.95
Compound (SMILES): O=C(NC1CCC1)c1cc2cccnc2n1-c1ccc(Cl)cc1
InChIKey: HZXPWAAEESWJBV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.8, ALogP 3.96, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: XDVZCRUVHMEVEW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 268.36, ALogP 3.93, HBA 2, HBD 2, PSA 40.46, QED 0.88
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(c1ccc(OC2CCCC2)cc1)P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: FFXCRMRIEZSZAP-DYOZTATGSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal 6His-tagged ST6Gal-1 (Glu44 to Cys406 residues)
Measurement: Ki = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 541.45, ALogP 0.08, HBA 10, HBD 6, PSA 209.64, QED 0.25
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1
InChIKey: PIJNFSJZBDBXDE-DCELGARWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.56, ALogP 6.12, HBA 7, HBD 1, PSA 82.3, QED 0.34
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1S(=O)(=O)NC1CCCCC1
InChIKey: RUZJOMUFSJXPTR-YRWFTTLQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.59, ALogP 2.88, HBA 6, HBD 2, PSA 108.83, QED 0.59
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(C1CCCCC1)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: COLZIOZRCOOZDD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.51, ALogP 5.64, HBA 4, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: RAPJIPXYCVHSNT-UHFFFAOYSA-N
Target: O-phosphoserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WP53
Assay: Inhibition of Mycobacterium tuberculosis CysM
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WLNOCUMXGFHYHB-WURXZWLQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.48, ALogP 4.06, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccccc1
InChIKey: FFKHZKOMUXQUSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.44, ALogP 4.88, HBA 2, HBD 3, PSA 56.92, QED 0.46
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(N)=O
InChIKey: LKQQKKQSOSJUFO-LAQPOOPWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 925.02, ALogP -0.06, HBA 12, HBD 12, PSA 378.67, QED 0.02
Compound (SMILES): CCCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: DUKFRDNKSGBHSX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.52, ALogP 6.52, HBA 3, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCCCS(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3ccccc3)N2)c1O
InChIKey: WDGAPSJJNQFKEV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 523.01, ALogP 3.37, HBA 8, HBD 4, PSA 146.19, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: YUKGILUJZVOIDN-BFCYYVHKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.369 nM (pChEMBL 9.430000305175781)
Descriptors: MW 4180.57
Compound (SMILES): O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1
InChIKey: KFNXESZJDCISIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.23, ALogP 2.82, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(C4CCN(C)C4)cccn3c2=O)cc1
InChIKey: HYIDPUSUFBHOJP-ATNAJCNCSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 393.49, ALogP 2.1, HBA 6, HBD 1, PSA 71.64, QED 0.72
Compound (SMILES): Cc1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: GRLGGJHKWVARHL-GCJKJVERSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.54, ALogP 3.79, HBA 4, HBD 2, PSA 82.53, QED 0.71
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccccc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: CZIPRAPZEMYEBH-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 495.51, ALogP 5.61, HBA 8, HBD 1, PSA 80.99, QED 0.37
Compound (SMILES): CCO[C@H]1CCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)C1
InChIKey: DAUWETXSHNWRJB-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.53, ALogP 3.66, HBA 7, HBD 3, PSA 103.79, QED 0.49
Compound (SMILES): C[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AKLFLVCBPUPSAL-BJKOFHAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.49, ALogP 6.56, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)Nc3cc4oc(N5CCOCC5)nc4cc3N3CCCCC3)n2)cn1
InChIKey: ZESIUXHWDKGOKC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.58, ALogP 3.95, HBA 9, HBD 2, PSA 122.64, QED 0.42
Compound (SMILES): c1cncc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIKey: WKOOTJPUMAQZFO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.56, ALogP 5.22, HBA 6, HBD 2, PSA 99.27, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])N1CCN(c2ccnc(Cl)n2)CC1
InChIKey: VXTYYAOQJPABRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.78, ALogP 2.39, HBA 6, HBD 1, PSA 104.5, QED 0.51
Compound (SMILES): COc1ccc(Oc2ccc(/C=C3\SC(=O)N(c4cccc(OCCCCCN5CCN(C)CC5)c4)C3=O)cc2)cc1
InChIKey: JSEULJMGRQUSRI-SXBRIOAWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 587.74, ALogP 6.52, HBA 8, HBD 0, PSA 71.55, QED 0.18
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCNCC2)ccc2cncnc12
InChIKey: PSTLKJQTFBBOPN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.39, ALogP 2.47, HBA 5, HBD 2, PSA 61.28, QED 0.77
Compound (SMILES): CC(C)(O)c1nc(-c2cccc(-c3ncc(-c4ccc(-c5ccccc5)nc4)[nH]3)c2)no1
InChIKey: FREXRUJNPDCSLY-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 423.48, ALogP 5.08, HBA 6, HBD 2, PSA 100.72, QED 0.41
Compound (SMILES): Cn1nc(CCC(=O)O)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: LVWPPPBZVXPUJD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL assessed as reduction in GW4064-induced activity incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.38, ALogP 3.4, HBA 3, HBD 1, PSA 55.12, QED 0.94
Compound (SMILES): Cc1nc(NC(=O)N[C@@H](C)COCC2CC2)sc1C#Cc1ccncc1
InChIKey: ZVNKQPHTCRYIHQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.48, ALogP 3.18, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): Cn1ccnc1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HFUHIJICQNMGQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.98, HBA 4, HBD 1, PSA 76.75, QED 0.44
Compound (SMILES): C[C@](O)(Cn1cc(Cl)c(Br)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: OPVKNQPNKFHJJL-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 451.63, ALogP 3.58, HBA 5, HBD 2, PSA 90.94, QED 0.74
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc(CO)n1-c1ccc(O)cc1
InChIKey: RHDHPUYNGXPVLP-MFOYZWKCSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 364.36, ALogP 2.34, HBA 6, HBD 3, PSA 104.55, QED 0.62
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1ncc2c(N)ncnc21
InChIKey: NRYSPALBLURFNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.4, ALogP 2.59, HBA 8, HBD 1, PSA 104.51, QED 0.58
Compound (SMILES): CC(=O)Nc1ncc(CN2CC[C@]3(C2)C[C@@H](Cc2cc(C)nc(C)c2)C3)s1
InChIKey: RWFOJTPCBVLCHR-RVWIWJKTSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 384.55, ALogP 3.96, HBA 5, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): OB1OCc2ccc(NC(=S)NCc3ccccc3)cc21
InChIKey: SWJMIANHGCEZLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 298.18
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: OSSFATUUCYCYOR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.38, ALogP 5.12, HBA 3, HBD 2, PSA 40.29, QED 0.61
Compound (SMILES): FC(F)(F)CCc1cccc2c1CC[C@@H]1CNCCN21
InChIKey: GWBANSGBBGLJLN-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 2.91, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc(Cl)cc5)c4c3)cc2)CC1
InChIKey: WGBLPAAEISNBQU-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.96, ALogP 5.3, HBA 3, HBD 1, PSA 35.16, QED 0.49
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)CC1C
InChIKey: HOAYBZZEUBJAIR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1
InChIKey: MFBCHBZOJNOKLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 2 mins by colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.56, ALogP 2.6, HBA 8, HBD 2, PSA 115.21, QED 0.22
Compound (SMILES): CN1CCN(CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIKey: OWOFECSJQXVKKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 612.04, ALogP 5.48, HBA 9, HBD 2, PSA 125.76, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cccc(Cl)c1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: VNHYPPWVEYZIST-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 410.92, ALogP 6.12, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(F)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJFGYNRQTITHMZ-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1399.6
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3Cc3ccccc3)c3ncnc(N)c23)cc1F
InChIKey: UPKIDYUITMUPSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2368 nM (pChEMBL 5.630000114440918)
Descriptors: MW 539.55, ALogP 4.73, HBA 9, HBD 1, PSA 113.74, QED 0.33
Compound (SMILES): CCC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIKey: IUPVCWCINCFOKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6x-His tagged FGFR4 catalytic domain (445-753 residues) (unknown origin) using IYGEFKKK substrate and [gamma-32P]-ATP incubated for 30 mins by scintillation counting based paper disk assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 553.45, ALogP 7.01, HBA 8, HBD 3, PSA 110.29, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: PQBLCSVSGQIRHV-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 654.63, ALogP 5.32, HBA 5, HBD 1, PSA 99.68, QED 0.2
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccnc3)nn2)nn1
InChIKey: ZGGUVIIDNDQUKL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.44, ALogP 1.03, HBA 8, HBD 2, PSA 127.58, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: HRRGCMMSBNAMSJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 392.46, ALogP 6.1, HBA 3, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: JVALCDSEVQNAJV-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.3, ALogP 1.81, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)[nH]2)cc1F
InChIKey: LVOXVWFFQHSBID-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 322.34, ALogP 2.18, HBA 6, HBD 2, PSA 89.01, QED 0.88