lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(C(SCC(=O)N(C)O)P(=O)(O)O)c1
InChIKey: RVEBSJDQWSFUER-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.32, ALogP 1.46, HBA 6, HBD 3, PSA 116.53, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: WPZIAXYHYYMOSH-KAYWLYCHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 657.66, ALogP 4.16, HBA 8, HBD 4, PSA 184.71, QED 0.05
Compound (SMILES): COc1ncc(-c2cc3c(c(-c4nnc(C)o4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: ILVGVDFTLIQTIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human PBMC assessed as reduction in cytostim-induced IFNgamma production after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.43, ALogP 2.52, HBA 8, HBD 1, PSA 116.44, QED 0.69
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1NC(=O)C1CSSC1
InChIKey: MWYCHGNJEPIBLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 519.65, ALogP 6.14, HBA 9, HBD 2, PSA 98.26, QED 0.28
Compound (SMILES): O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(C2CC2)CC1
InChIKey: GIXXVUUIFQUQIU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.45, ALogP 2.43, HBA 6, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(SCc3ccc(F)cc3)c2)cc1
InChIKey: IOSLINNLJFQMFF-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed in baculovirus infected Sf9 insect cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.58, ALogP 5.65, HBA 4, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccccc3)ccc2cc1O
InChIKey: CLYTYBSLQVGWSS-VOTSOKGWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 290.32, ALogP 4.41, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c2c(N)ncnc21
InChIKey: AZFFXPMHTGBCGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E in human A375 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by immunoblot analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.94, ALogP 5.08, HBA 7, HBD 2, PSA 94.54, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2cc(Nc3cnn(CCOC)c3)ncn2)cc1
InChIKey: USASTERQYJIQNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.45, ALogP 2.8, HBA 8, HBD 3, PSA 105.99, QED 0.45
Compound (SMILES): Cl.Cl.N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: UCINOBZMLCREGM-ISDLZHGDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1cccc(F)c1
InChIKey: SIXKLWWKJBXZPF-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.36, ALogP 3.75, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C
InChIKey: WGFFHCHNXKRRRU-AJNVYSMDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by fluorescence anisotrophy
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 4504.99
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(NC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: XBZUVXMWBWKBJY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 4.9, HBA 4, HBD 1, PSA 65.36, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)n(C2CCCCC2)n1
InChIKey: QSAGPGILKUZXIU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 4352 nM (pChEMBL 5.360000133514404)
Descriptors: MW 442.39, ALogP 6.85, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ncccc3nc21
InChIKey: XURAVYGNAAUXQP-PDGQHHTCSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 248.25, ALogP 2.23, HBA 5, HBD 1, PSA 71.26, QED 0.38
Compound (SMILES): Cc1nnc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)s1
InChIKey: SFXUIBHCFDDSJH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human THP-1 cells assessed as reduction in kynurenine production after 24 hrs
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 482.65, ALogP 6.96, HBA 7, HBD 2, PSA 91.49, QED 0.36
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)[O-])C[N+]2(C)CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FNDMWTXEBTVCPM-YNGTVUGESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.65, ALogP 3.26, HBA 6, HBD 1, PSA 82.87, QED 0.47
Compound (SMILES): C[C@H]([C@H](O)C1CCCCC1)[C@H]1c2ccccc2-c2cncn21
InChIKey: LXUFCLWCRAGUAS-AGRHKRQWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): Cc1cc(-c2ccc(N)cc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: SHOJAFMJAPCMEI-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 283.33, ALogP 3.05, HBA 4, HBD 2, PSA 72.55, QED 0.62
Compound (SMILES): Nc1ncnn2c(-c3cccc(CN4CCOCC4)c3)cc(-c3ccnn3C3CCCCC3)c12
InChIKey: FJICQDCRRPUMTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.58, ALogP 4.18, HBA 8, HBD 1, PSA 86.5, QED 0.48
Compound (SMILES): COC(=O)c1[nH]ccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: MZLQHYLADMSPOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 2141.79 nM (pChEMBL 5.670000076293945)
Descriptors: MW 302.37, ALogP 2.96, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(C(F)(F)F)cc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QEDCZUNGMOISOR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 538.49, ALogP 3.15, HBA 9, HBD 1, PSA 117.56, QED 0.37
Compound (SMILES): Nc1ccc2c(c1)sc(=O)n2CC(=O)c1c[nH]c2ccccc12
InChIKey: FBLFTARQSAGFSM-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 323.38, ALogP 3.01, HBA 5, HBD 2, PSA 80.88, QED 0.45
Compound (SMILES): NCc1ccc(-n2cc(-c3ccc(F)cc3)cn2)cc1
InChIKey: URNAFWJIWHUMTR-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.31, ALogP 3.14, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): Cc1[nH]c(=O)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: FBOBCKONBJILGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.66, ALogP 2.82, HBA 8, HBD 3, PSA 132.01, QED 0.33
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: ZIKVQVRMNFIOLA-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.56, ALogP 3.69, HBA 7, HBD 4, PSA 100.41, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: ANSQGLIVAPZOKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant full length human carbonic anhydrase-2 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 358.46, ALogP 2.43, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3c4ccccc4C[C@H]3C)c2C)n1
InChIKey: KUYOPLQVLCKMMI-GFCCVEGCSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.39, ALogP 2.16, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): C/C(=C\CC12OCC3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)CO
InChIKey: NOBZERYHWVJZAV-VZUCSPMQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human recombinant full length biotinylated Hsp90alpha assessed as equilibrium dissociation constants by biolayer interferometric analysis
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 368.39, ALogP 1.95, HBA 6, HBD 2, PSA 93.06, QED 0.79
Compound (SMILES): COC(=O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: RJJMKCCURXTXFK-FXAWDEMLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 479.94, ALogP 1.76, HBA 6, HBD 2, PSA 135.87, QED 0.58
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(C(F)(F)F)c2)C1=O
InChIKey: BMUHJRCSESNQGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): COc1ccc(C2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: VPDBRKAZMIEIGB-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30730
Assay: Antagonist activity at luteinizing hormone receptor in mouse MLTC-1 cells assessed as reduction in agonist-induced cAMP production preincubated for 30 mins followed by agonist solution addition and measured after 30 mins by cell based TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.36, ALogP 6.24, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cc(F)cc(F)c1
InChIKey: OQGZHBKSNKEBFG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 266.29, ALogP 3.27, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1)NCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: JVPOADKYIHFSGB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Binding affinity to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by SPR assay
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 915.03, ALogP 5.66, HBA 15, HBD 7, PSA 251.8, QED 0.03
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1COc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nc2[nH]cc(-c3cncc(NC)n3)c12
InChIKey: OVZFGDLRGZEYKG-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.25
Compound (SMILES): Cc1cccc(N2[C@H](C)CN(C(=O)CSCc3c(C)noc3C)C[C@@H]2C)c1
InChIKey: LBEXJBKTYHESTM-IYBDPMFKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 387.55, ALogP 3.96, HBA 5, HBD 0, PSA 49.58, QED 0.78
Compound (SMILES): CC(C)c1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: UYRUYTLIZXVBGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.44, ALogP 6.23, HBA 3, HBD 1, PSA 38.06, QED 0.47
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: BJZYPBUVSRXPNY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.62, ALogP 6.6, HBA 5, HBD 1, PSA 81.42, QED 0.25
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NCC2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIKey: WLORGHSPARCGOR-OXJNMPFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 20790 nM (pChEMBL 4.679999828338623)
Descriptors: MW 482.52, ALogP 5.44, HBA 5, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOCC2)C1
InChIKey: XCULREABYDORQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 615.67, ALogP 4.63, HBA 7, HBD 2, PSA 120.1, QED 0.29
Compound (SMILES): N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: CVWPMONBGNBYCJ-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase R254A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 174.16, ALogP 1.81, HBA 3, HBD 0, PSA 66.93, QED 0.51
Compound (SMILES): N#CN1CCCC(F)(C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: RQCBYXQUWLBCCK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.39, ALogP 3.03, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccsc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: WZRZVKKLKBJMNU-GWAIUBNMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 323.39, ALogP -1.1, HBA 7, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)NCCN)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: RFMGYUJSAFCCHH-ZEQKJWHPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 570.69, ALogP 2.46, HBA 8, HBD 5, PSA 175.98, QED 0.06
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: LMKQHSNXGWUGOQ-CEQHRARPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 869.98, ALogP -3.2, HBA 12, HBD 13, PSA 369.04, QED 0.03
Compound (SMILES): O=C(Nc1cc(CCc2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: ZETZOOFGTLYZGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman's method
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 641.78, ALogP 6.32, HBA 8, HBD 3, PSA 129.96, QED 0.17
Compound (SMILES): Cc1cnc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)c(C)c1
InChIKey: XTHUGMCZTPMDEO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.54, ALogP 3.29, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CNCC(=O)Nc1ccc(-c2nc(C(C)(C)S(C)(=O)=O)cc([C@]34CCOC[C@H]3C4)n2)cc1
InChIKey: QVXOKNZQEPYXBI-MWTRTKDXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.58, ALogP 2.26, HBA 7, HBD 2, PSA 110.28, QED 0.65
Compound (SMILES): C/C(=N\O)N(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: HCAPKVUYVLOOHA-IZYHBKOJSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 549.63, ALogP 4.9, HBA 9, HBD 2, PSA 107.59, QED 0.15
Compound (SMILES): COCCOCC(=O)SCCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIKey: ADSFNXXUDGBABJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.68, ALogP 4.95, HBA 8, HBD 2, PSA 115.85, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)Cc2coc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIKey: FPVNYVJCRKFJQI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 3979 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12
InChIKey: DPKWEPQBVKHUQT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of ATP by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.37, ALogP 3.05, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1.Cl.Cl.Cl
InChIKey: KOIGSBPITDSTGK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 13470 nM (pChEMBL 4.869999885559082)
Descriptors: MW 438.53, ALogP 3.2, HBA 6, HBD 2, PSA 86.8, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCC3)cc2)cc1
InChIKey: ZIAXLSVJUFYRDB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 3908 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.58, ALogP 5.66, HBA 4, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(F)cn2)cc2c1cnn2C(C)C
InChIKey: RNBZYKQPAMPZJW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 461.54, ALogP 4.7, HBA 5, HBD 2, PSA 92.67, QED 0.42
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: OJWXAZLSRZBXPX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(C)(=O)=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: LAESDAFQIQRDDZ-UJURJSCKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 686.27, ALogP 3.93, HBA 8, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C[C@H](C)O)C1
InChIKey: KLKCQNBHXXLCHY-AAEUAGOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene 384-well matrix white plate from Thermo Fisher Scientific in a final volume of 25 uL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 0.5%. The PI3K assays were carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 uM PIP2, 20 uM ATP, 0.2 uCi [γ-33P] ATP, 4 nM PI3KÎ´. Reactions were incubated for 210 min and terminated by the addition of 40 uL SPA beads suspended in quench buffer: 150 mM potassium phosphate pH 8.0, 20% glycerol. 25 mM EDTA, 400 uM ATP. The final concentration of SPA beads was 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1800 rpm for 10 minutes, the radioactivity of the product was determined by scintillation counting on Topcount (PerkinElmer).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 455.95, ALogP 2.64, HBA 9, HBD 2, PSA 126.11, QED 0.58
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-OTTABGKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: VWBUFGGJMMUSBL-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of TOPK (unknown origin) using MBP as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.34, ALogP 4.4, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(Oc2ccccc2)c1
InChIKey: HGPDESJTWBFLBN-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.51, ALogP 3.33, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: LBUAZKGZVHZRJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.5, ALogP 1.98, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): C[C@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O
InChIKey: PXRCDPVYRPKGGI-MRXNPFEDSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.45, ALogP 4.31, HBA 2, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
InChIKey: JMBJLUDMTZCGCO-IWMITWMQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.51, ALogP 3.09, HBA 8, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc12
InChIKey: LMEXCLOAJVZZCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 469.48, ALogP 2.01, HBA 9, HBD 0, PSA 131.79, QED 0.25
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)[C@@H](C)/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: AKHUMVIUALSLOB-KVBJCGRFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 739.03, ALogP 8.92, HBA 9, HBD 3, PSA 127.21, QED 0.25
Compound (SMILES): NNC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: UCLAABICIDKCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.32, ALogP -1.32, HBA 5, HBD 3, PSA 135.59, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: CJYZRTRZHLHTKI-UNQGDOODSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1630.87
Compound (SMILES): O=C(CCCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO
InChIKey: KGFPPHGIBSDRGO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate by homogeneous fluorescence release assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.51, ALogP 4.26, HBA 5, HBD 3, PSA 95.08, QED 0.16
Compound (SMILES): CN1CCN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]43)cc2)CC1
InChIKey: HKNHKWNVPJNEIG-FPPIQGJOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 528.78, ALogP 6.05, HBA 4, HBD 1, PSA 43.78, QED 0.47
Compound (SMILES): C[C@H](O)c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: BNTQUFKUUAKTHO-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.56, ALogP 2.31, HBA 7, HBD 4, PSA 103.51, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: BANKSZZTXXTYRE-UHFFFAOYSA-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 chromotography. 15 ug/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).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.41, ALogP 5.38, HBA 3, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): C=C(F)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: HDJDUEDKKGDEPE-MRXNPFEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmic domain expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 485.47, ALogP 3.95, HBA 6, HBD 2, PSA 116.47, QED 0.51
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: RFBVPLQWBKNMQV-YAOOYPAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 655.2, ALogP 0.71, HBA 6, HBD 7, PSA 212.6, QED 0.09
Compound (SMILES): C[C@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)c1ccn(C)n1
InChIKey: KCBCGZCZHKEUPT-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.43, ALogP 3.3, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(-c4cn[nH]c4)o3)c2c1
InChIKey: WZHSLWWHUWNSDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 336.4, ALogP 3.49, HBA 4, HBD 3, PSA 78.87, QED 0.45
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
InChIKey: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.56, ALogP 5.32, HBA 7, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: VZLWLZNMMRMHRT-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at LIFR (unknown origin) using LIF as substrate
Measurement: IC50 = 21520 nM (pChEMBL 4.670000076293945)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(Cl)cc(Cl)c23)nc2c1CCCC2
InChIKey: ULCGWFIERYSNSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.38, ALogP 3.31, HBA 5, HBD 2, PSA 72.46, QED 0.75
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: CAEIFJPLTYUEAA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.28, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): O=C(NC1CCc2cccnc21)c1csc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: SHDYOCQPJBDXTH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.56, ALogP 3.47, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)CC3)c2c1
InChIKey: GMZFSWRYUFGKAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 528.65, ALogP 5.17, HBA 5, HBD 2, PSA 90.66, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: NGVJFCSAEWHFBV-YRRRHOFZSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 940.12, ALogP -1.52, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)cn1
InChIKey: DWTWDVBAQWZGGX-HSZRJFAPSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 577.43, ALogP 4.65, HBA 7, HBD 2, PSA 126.41, QED 0.33
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2)cc1.N.N
InChIKey: NWJGZUBEIMVZCS-ZAMYOOMVSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 726.76, ALogP 4.76, HBA 9, HBD 4, PSA 187.95, QED 0.04
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@H](C)CN(C(C)=O)C[C@@H]5C)cc4)CC3)nn12
InChIKey: MBUCDQZCQATXCS-BGYRXZFFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.64, ALogP 2.84, HBA 9, HBD 0, PSA 88.33, QED 0.48
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCOCC2)C(=O)CO)c1
InChIKey: CIANKZFHYOIKRY-KOUNCHBCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.56, ALogP 1.74, HBA 5, HBD 2, PSA 96.1, QED 0.66