lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIKey: UOXKTTLWMUQDFC-GOSISDBHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.61, ALogP 6.01, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)N1CCCC1
InChIKey: YYLHEIDJNAZEPK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 526.61, ALogP 3.54, HBA 6, HBD 1, PSA 85.43, QED 0.41
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCO4)ccc21
InChIKey: MYNNSUWSPDQKON-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.48, ALogP 3.61, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCCc3cc(NS(=O)(=O)c4cc(Cl)c(C)cc4OC)ccc32)cc1
InChIKey: NTLZTTBWUNDPID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 529.01, ALogP 4.84, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12)C(=O)O
InChIKey: XOJFSQQOQGUZSK-OAHLLOKOSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.26, ALogP 4.21, HBA 5, HBD 2, PSA 98.9, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCCO)c2C)c1
InChIKey: NQJAPDWXFVTAJM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 482.58, ALogP 4.29, HBA 8, HBD 2, PSA 107.73, QED 0.42
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccc(Cl)cc4F)cs3)cs2)c1
InChIKey: BJFJMXZVBULEGH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.88, ALogP 6.61, HBA 5, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): COc1ccnc(Nc2nn3c(SC)c(C#N)c(N)nc3c2C#N)c1
InChIKey: RMSJQJOHBDAMEL-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant human sPLA2-V
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.38, ALogP 1.92, HBA 10, HBD 2, PSA 137.94, QED 0.53
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn12
InChIKey: JDZQHCQYJAHSCQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD and NAD as substrate assessed as inhibition of auto-PARsylation incubated for 150 mins by TR-FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 283.33, ALogP 2.23, HBA 4, HBD 2, PSA 70.39, QED 0.76
Compound (SMILES): COCC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: BXYDJVPUNRVZON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (unknown origin ) by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 417.51, ALogP 3.16, HBA 7, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cn2)CC1)c1ccc(F)cc1
InChIKey: VPTKYDCIXVQHIL-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.43, ALogP 2.94, HBA 4, HBD 1, PSA 56.67, QED 0.91
Compound (SMILES): Cc1ncc(-c2nc3c(NC(C)C)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1
InChIKey: NYYOAOHKRVOFGH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) in presence of 25 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.58, ALogP 3.96, HBA 10, HBD 2, PSA 109.57, QED 0.42
Compound (SMILES): O=C1CCc2cc(NC(=O)c3scnc3-c3cccc(F)c3)ccc2N1
InChIKey: IQHDLMUVJQAUFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of full length human ALDH1A1 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 4.09, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(CO)C[C@H]12
InChIKey: ASKACUUUNFXIND-QSEYIEQOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor assessed as inhibition constant
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.28, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: BGZOWQGJIQJZCF-OZOJFGJPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.58, ALogP 4.44, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): COc1ccnc(Nc2nn3c(SC)c(C#N)c(O)nc3c2C#N)c1
InChIKey: ZZHPMCXUYDLUON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.37, ALogP 2.05, HBA 10, HBD 2, PSA 132.15, QED 0.53
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1
InChIKey: MSVZBBATVMKDKE-XMHGGMMESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant YFP tagged STAT3 (127 to 688 residues) (unknown origin) incubated for 24 hrs by EMSA analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 412.4, ALogP 4.76, HBA 4, HBD 1, PSA 100.75, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIKey: IHHZYAJUAFGRKM-OZOJFGJPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.48, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): CC(O)(C/C=C/c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VFOXVDRHVYHLKJ-JXMROGBWSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to Grp94 (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.49, ALogP 4.86, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OC(C)(C)C(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: LTNPDFQEDQPSGC-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Antagonist activity at human FSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.52, ALogP 5.05, HBA 5, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)cc2n1-c1cc(C(C)(C)O)ccn1
InChIKey: AULWOQPQUKPJMM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human U2OS cells incubated for 1 hr by mesoscale discovery assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 470.58, ALogP 3.73, HBA 8, HBD 2, PSA 88.21, QED 0.42
Compound (SMILES): CCCCNNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SKZFNTOJPSTVDI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 248.37, ALogP 3.02, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)n1C
InChIKey: WRGAQJJZQRWVPY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.4, ALogP 3, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2CN(C)C)c1
InChIKey: HJUOSQYVHLWTBU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 287.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 451.39, ALogP 3.84, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: UZUJYNLQQVVLGQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.5, ALogP 4.44, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): CC(C)C(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: YMFPHLPHMCPHTD-ZMBIFBSDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity against recombinant human adrenergic alpha1A receptor expressed in Rat1 cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.01, ALogP 3.88, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1sc(-c2csc(Nc3cccc(F)c3)n2)nc1-c1ccncc1
InChIKey: RQVONYSISHGMBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 230.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.46, ALogP 5.52, HBA 6, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCC4)c3)c2n1
InChIKey: OXJWXQVCCWDQJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.44, ALogP 1.75, HBA 7, HBD 1, PSA 95.83, QED 0.75
Compound (SMILES): N#Cc1cc2c(nc1N1CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC1)COC2=O
InChIKey: DFJGQSFXIYQUKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 440.48, ALogP 1.49, HBA 8, HBD 1, PSA 129.46, QED 0.69
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3noc4ccc(C)cc34)c(=O)c2cc1OC
InChIKey: QRMYHYZQUGJBBX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of LPA-induced cAMP accumulation preincubated for 30 mins followed by Eu-cAMP tracer addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 447.49, ALogP 4.08, HBA 7, HBD 0, PSA 86.8, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(Br)c(OC)c4)nn32)CC1
InChIKey: SRXKFAPDNBKKAP-HNNXBMFYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.71, QED 0.57
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21)NC1CCCCC1
InChIKey: CGQWWCSDVNCWKW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 686.32, ALogP 7.07, HBA 5, HBD 1, PSA 53.4, QED 0.28
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1
InChIKey: NGKJYYMHPLWVQZ-AFPLUKJUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 562.71, ALogP 5.16, HBA 4, HBD 1, PSA 68.88, QED 0.34
Compound (SMILES): CC(C)OCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: NYEPNYINLRPMRE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 463.6, ALogP 2.67, HBA 8, HBD 1, PSA 106.42, QED 0.67
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: NGSSPAPFVVRZPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 601.8, ALogP 4.65, HBA 8, HBD 0, PSA 78.22, QED 0.26
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4cccnc4)cs3)cs2)c1
InChIKey: HRGPKRYHYGFUSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 226.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.33, ALogP 6.38, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Cl.O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1COCC2
InChIKey: SGWGAPZBWBNLGK-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of GCS in mouse fibroblast
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.4, ALogP 1.91, HBA 7, HBD 0, PSA 68.42, QED 0.72
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: ZHNRVEQMLCYMIK-ZDUSSCGKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacore™ T200 instrument (GE Health Sciences Inc.). The BCL6 BTB protein used in the FP assay was biotinylated using the site specific biotinylating enzyme BirA, and then cleaved with TEV protease to produce the BCL6 BTB domain (biotin-thrombin-BCL6 amino acids 1-129; 17 kd) that were use in SPR. This protein was stably captured (1000RU) to streptavidin coupled SA chips (BR-1005-31, GE Health Sciences Inc.) according to the manufacture's protocol. Compounds were dissolved in 100% DMSO at 10 mM and 2-fold serial dilutions were done in 100% DMSO. For SPR analysis the serially titrated compounds were diluted 1/20 into buffer (10 mM HEPES pH7.4, 150 mM NaCl, 0.05% Tween-20, 3 mM EDTA) giving a final concentration of 5% DMSO. The Biacore flow rate was set at 100 ul/min. For KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 seconds. Curve fitting and KD calculations were done with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 617.47, ALogP 2.83, HBA 10, HBD 3, PSA 151.61, QED 0.28
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: MYYNESYILJSLRM-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Antagonist activity at human FSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 424.49, ALogP 4.66, HBA 5, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): N#Cc1cn(CCc2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: MCALTFNNQVBTNB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 475.6, ALogP 4.39, HBA 6, HBD 1, PSA 76.77, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: XGYTZLCMKMZKDJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: DVBUAOJHKNRIQS-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human His-tagged USP2 (259 to 605 residues) using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 441.56, ALogP 3.04, HBA 7, HBD 2, PSA 117, QED 0.65
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C4(O)COC4)cc3)cn12
InChIKey: JXORYUCIOICGOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD and NAD as substrate assessed as inhibition of auto-PARsylation incubated for 150 mins by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 296.33, ALogP 1.82, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): COCCCN1CCC(c2nc(-c3nn(C(C)C)c4ccccc34)no2)CC1
InChIKey: TYWMQHGBVMHQTO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): O=C(c1cccnc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: CJJTVPXKJCZYFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin)
Measurement: IC50 = 19590 nM (pChEMBL 4.710000038146973)
Descriptors: MW 500.99, ALogP 4.92, HBA 6, HBD 2, PSA 112.49, QED 0.27
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCCCC2)C1(C)C
InChIKey: IMAMZGOYNNFNBX-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Antagonist activity at human FSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.51, ALogP 4.42, HBA 5, HBD 1, PSA 84.42, QED 0.81
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
InChIKey: FIMFLRRTLMJCKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 20 mins by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 514.63, ALogP 4.7, HBA 9, HBD 1, PSA 84.75, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: RDNCXCMHGHXQNH-IZZDOVSWSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.38, ALogP 2.75, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: LULSSQQQKPYPOR-JRGCBEDISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.5, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCOC(=O)c1nc(C)c2[nH]c3cc(OC)c(OC)cc3c2c1CC
InChIKey: YIJHOBQVCMYCNA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.4, ALogP 3.78, HBA 5, HBD 1, PSA 73.44, QED 0.71
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: ZEIURZLYWZFVGC-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.92, ALogP 5.16, HBA 5, HBD 2, PSA 104.69, QED 0.43
Compound (SMILES): COc1ccc(/C=C2/SC(=S)C(Nc3nc4c(cnn4-c4ccccc4)c(=O)n3-c3ccccc3)C2=O)cc1OC
InChIKey: VZFSDYNQLFGJKX-LFVJCYFKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) at 10 uM
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 581.68, ALogP 5.05, HBA 11, HBD 1, PSA 100.27, QED 0.21
Compound (SMILES): CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: UCUVIFYGOBXXKX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of ATP
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.36, ALogP 3.02, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIKey: IHHZYAJUAFGRKM-YTIHOSAGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.48, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)OC(Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIKey: UUJUYBNVEPPGSK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -30 mV holding potential by automated patch-clamp assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.47, ALogP 4.31, HBA 4, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): O=c1cc(CCCCCl)c2c(=O)[nH]c(=S)[nH]c2o1
InChIKey: MPGUIRLUDNXCFU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 286.74, ALogP 2.1, HBA 4, HBD 2, PSA 78.86, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)N2CCC(O)(c3cccc(O)c3)C(CN(C)C)C2)cc1
InChIKey: JPGJTWGGJSUXMK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.5, ALogP 2.54, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): COc1ccc(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: ORESKGGQJLNTCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 440.52, ALogP 4.3, HBA 5, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): CCOC(=O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(N)C1
InChIKey: YHRYTTWRVKXODS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity in TLR8 (unknown origin) expressed in HEK293 cells assessed as induction of NF-kappa activation
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 88.47, QED 0.87
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC(C)(C)O)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: OLBZGSQZXOFDNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 358.49, ALogP 2.58, HBA 5, HBD 2, PSA 70.39, QED 0.86
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
InChIKey: PJFITONFEILXMV-LKFAGKCCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK1/2 phosphorylation level incubated for 2 hrs by MSD assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 615.73, ALogP 6.28, HBA 8, HBD 1, PSA 83.84, QED 0.27
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: BUXAAHHFQFLYHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 629.85, ALogP 5.43, HBA 8, HBD 0, PSA 78.22, QED 0.22
Compound (SMILES): COCCOc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: XUXQXWVTHYHFBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human CA7 assessed as inhibition constant
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.52, ALogP 2.27, HBA 9, HBD 1, PSA 151.3, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@@H](C)c3ccc(F)cc3)cc2)cc1
InChIKey: KPMTUCCYXWPTAN-FQEVSTJZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human GAL4-fused LXRalpha LBD transfected in 293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.65, ALogP 7.45, HBA 5, HBD 1, PSA 81.06, QED 0.19
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(Cl)cc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: MCKOAFYHBBPGJY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.89, ALogP 5.73, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)nc1
InChIKey: SAIGSQZFDUKMCV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 358.45, ALogP 2.87, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCC1=C([C@@H](O)[C@H](CO)NC(=O)CCCCCCC)C1
InChIKey: WHXCOSOMEQMKRN-AHKZPQOWSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5XIF5
Assay: Inhibition of rat liver microsome DES1 using N-octanoylsphinganine as substrate incubated for 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.71, ALogP 6.59, HBA 3, HBD 3, PSA 69.56, QED 0.13
Compound (SMILES): c1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)nc1
InChIKey: LIAIIZZCTUYSCA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 11681 nM (pChEMBL 4.929999828338623)
Descriptors: MW 421.55, ALogP 4.91, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: ZQZLNUMNWMAXIZ-SVLVZLANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from DOR receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1ccc(Nc2ccncc2)cc1
InChIKey: BIOWHBFPQZDGRB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of C-terminal biotin-labelled human DNMT3A by multilabel plate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.5, ALogP 6.37, HBA 5, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): Clc1cccc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: HOWDYBNISFBTJB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 110.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.8, ALogP 4.66, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)nc(F)c3Cl)c3ncn(C)c(=O)c23)c1F
InChIKey: XGWSFJCKZRJJKS-ZDUSSCGKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacore™ T200 instrument (GE Health Sciences Inc.). The BCL6 BTB protein used in the FP assay was biotinylated using the site specific biotinylating enzyme BirA, and then cleaved with TEV protease to produce the BCL6 BTB domain (biotin-thrombin-BCL6 amino acids 1-129; 17 kd) that were use in SPR. This protein was stably captured (1000RU) to streptavidin coupled SA chips (BR-1005-31, GE Health Sciences Inc.) according to the manufacture's protocol. Compounds were dissolved in 100% DMSO at 10 mM and 2-fold serial dilutions were done in 100% DMSO. For SPR analysis the serially titrated compounds were diluted 1/20 into buffer (10 mM HEPES pH7.4, 150 mM NaCl, 0.05% Tween-20, 3 mM EDTA) giving a final concentration of 5% DMSO. The Biacore flow rate was set at 100 ul/min. For KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 seconds. Curve fitting and KD calculations were done with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 631.04, ALogP 2.32, HBA 11, HBD 3, PSA 160.84, QED 0.26
Compound (SMILES): c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)nn3)C3CCN2CC3)c1
InChIKey: ALGQHHHCUISTSF-UKILVPOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.51, ALogP 4.1, HBA 5, HBD 1, PSA 66.93, QED 0.54
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccn4)cs3)cs2)c1
InChIKey: PMJQXHNQNXDBHP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 5387 nM (pChEMBL 5.269999980926514)
Descriptors: MW 405.33, ALogP 6.38, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)c(I)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: UEHRZQMZQPJHIH-ZLUQDIKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from kappa opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.36, ALogP 2.62, HBA 6, HBD 1, PSA 62.24, QED 0.36
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cs2)c1
InChIKey: VSHBMUKTSUYVQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.55, ALogP 7.48, HBA 5, HBD 1, PSA 37.81, QED 0.31
Compound (SMILES): Cc1cc(C(=O)CN2CCC(O)CC2)c(C)n1-c1ccc(C#N)cc1
InChIKey: WFOUOZGIXDMUJU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Inhibition of human USP5 using Ub-PA as substrate assessed as deubiquitination level incubated for 1 hr by SDS-PAGE assay
Measurement: IC50 = 21460 nM (pChEMBL 4.670000076293945)
Descriptors: MW 337.42, ALogP 2.61, HBA 5, HBD 1, PSA 69.26, QED 0.87
Compound (SMILES): COCCCN1CC2C(CNC(=O)c3nn(C(C)C)c4ccccc34)C2C1
InChIKey: ICBVDYUZEKUHTM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 370.5, ALogP 2.56, HBA 5, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): COc1cccc(CN(C)CCCCCCCCCCCCn2cc(C=O)c3cc(OC)ccc32)c1
InChIKey: SGTOHDJJUFYUAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.7, ALogP 7.5, HBA 5, HBD 0, PSA 43.7, QED 0.14
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccc(Cl)cc4F)cs3)cs2)cc(OC)c1
InChIKey: JCPATVZGAKZCRL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.94, ALogP 6.49, HBA 7, HBD 1, PSA 56.27, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c(C)c1
InChIKey: PHMITKVBRVHELQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of human ALKBH3 expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 334.35, ALogP 1.52, HBA 5, HBD 2, PSA 113.43, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: HRSFJBQMNVXAHA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 450.44, ALogP 4.69, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: GVFOCRVPACSJDC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to Grp94 (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 95400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 297.35, ALogP 2.78, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: CQPIBQJUQSJKOA-QQFIATSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.42, ALogP 1.69, HBA 9, HBD 1, PSA 102.52, QED 0.78
Compound (SMILES): COc1ccc(CC2C=Cc3cc(C(=O)NO)ccc32)cc1
InChIKey: JBAGCBGOEDUECC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.34, ALogP 3.17, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XAPPKVUCFSPXNL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.33, ALogP 3.02, HBA 5, HBD 2, PSA 93.21, QED 0.8
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-SVBPBHIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccccc2)cc1
InChIKey: GUGQSTFSRGHZBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.47, ALogP 3.4, HBA 5, HBD 2, PSA 95.99, QED 0.71
Compound (SMILES): c1cc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)ccn1
InChIKey: UUJOQYNBTODNMS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 311.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 421.55, ALogP 4.91, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): CC(C)n1nc(N2CCC(O)CC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: MQRPOQYNAPSLFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del (746 to 750 residues) mutant autophosphorylation in human PC-9/ER1 cells harboring harboring EGFR T790M/del (746 to 750 residues) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 523.62, ALogP 2.71, HBA 12, HBD 2, PSA 143.95, QED 0.37
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCC[C@H](O)C1
InChIKey: JRLOPMVTMMPZMV-FQEVSTJZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIKey: ZFDGMDVYMNWICG-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.54, ALogP 2.76, HBA 7, HBD 2, PSA 111.71, QED 0.65
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3c(F)ccc3c(=O)[nH]2)cc1
InChIKey: VTBFTBOYJMHXBF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD and NAD as substrate assessed as inhibition of auto-PARsylation incubated for 150 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.31, ALogP 2.66, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2cc[n+](-c3ccc(Br)cc3)cc21
InChIKey: MFVMDTXSADLNMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 338.23, ALogP 4.37, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): Nc1ncc(-c2cc([C@@H]3CCCO3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: AKKHHVJIISFQCL-BHDSKKPTSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 406.39, ALogP 1.95, HBA 9, HBD 1, PSA 108.51, QED 0.8
Compound (SMILES): N#Cc1cc2c(nc1N1CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC1)COC2=O
InChIKey: VLLHQWVIBOBNIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 466.93, ALogP 2.06, HBA 9, HBD 1, PSA 129.46, QED 0.68
Compound (SMILES): N[C@H]1C[C@@H](N2CC3=C(C2)CS(=O)(=O)C3)CO[C@@H]1c1cc(F)ccc1F
InChIKey: ROFOCLOPXHFEIE-XOKHGSTOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-7-amido-4-methylcoumarin hydrobromide as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: Ki = 19480 nM (pChEMBL 4.710000038146973)
Descriptors: MW 370.42, ALogP 1.16, HBA 5, HBD 1, PSA 72.63, QED 0.79