lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: FJHDZOUCRDBUGM-RTWAWAEBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat vas deferens assessed as inhibition of noradrenaline-induced contraction preincubated for 30 mins followed by noradrenaline addition measured after 45 mins in presence of cocaine hydrochloride
Measurement: Kd = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 477.57, ALogP 4, HBA 8, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)nc3)ccc21
InChIKey: VPKUEUNYZBCMJD-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.56, ALogP 3.02, HBA 6, HBD 0, PSA 83.69, QED 0.58
Compound (SMILES): CCn1nc(-c2cccs2)c2sccc2c1=O
InChIKey: XNEPPZGAIRSAFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 262.36, ALogP 3.21, HBA 5, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCCN1C(=O)CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc21.Cl
InChIKey: COTZKEZTEKZOEV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.64, ALogP 6.28, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2cc(C(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(C=C4)Cc4ccc(-c6cccs6)n4[B-]5(F)F)cc3)cc(C(=O)Nc3nnn[nH]3)c2)c(=O)[nH]c1=S
InChIKey: QEFSJZLCVPSIFK-LFIBNONCSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1269.28
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)[C@H]1CCOC1
InChIKey: XLKZQZDNHOMDBH-PIZZNKLWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 591.77, ALogP 1.65, HBA 8, HBD 3, PSA 128.64, QED 0.25
Compound (SMILES): NCc1cn(Cc2ccccc2C(F)(F)F)cn1
InChIKey: UKPYNOQTLJQFJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 255.24, ALogP 2.41, HBA 3, HBD 1, PSA 43.84, QED 0.91
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: DDWXTANTABXEDQ-NSCUHMNNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.54, ALogP 3.32, HBA 5, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(OCCOc2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1
InChIKey: CCASWJBFVLOPGW-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 692.95, ALogP 8.88, HBA 4, HBD 0, PSA 32.7, QED 0.1
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(N)c4)c3c2)n1
InChIKey: OZFLDPINWWCZMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.48, ALogP 3.85, HBA 5, HBD 3, PSA 82.86, QED 0.45
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: OECPMOWELQRIBO-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 777.8, ALogP 10.96, HBA 4, HBD 0, PSA 32.7, QED 0.09
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCCC(Nc3cccc(C(F)(F)F)c3)C2)c1
InChIKey: VXYFBXUCBLMQNG-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.49, ALogP 4.99, HBA 3, HBD 2, PSA 40.19, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(/C=C/C=O)C[C@@H]1CCNC1=O
InChIKey: UOWBFFGIVACARB-FPIQZJJGSA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 626.75, ALogP 3.97, HBA 6, HBD 4, PSA 142.7, QED 0.15
Compound (SMILES): CN1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: GOJYIHHFZSUQTM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 19390 nM (pChEMBL 4.710000038146973)
Descriptors: MW 462.43, ALogP 4.16, HBA 5, HBD 1, PSA 51.71, QED 0.7
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CYXPQVSTQNRNSH-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.62, ALogP 3.22, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: YFLSIXOHPPQIJU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 503.48, ALogP 2.22, HBA 10, HBD 3, PSA 199.36, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: AVWREOYQZOIFMB-NSCUHMNNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 454, ALogP 4.65, HBA 4, HBD 0, PSA 53.51, QED 0.53
Compound (SMILES): C/C(=C\COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO[Si](C)(C)C(C)(C)C
InChIKey: OAOYKSGPQULCDH-WHZCJLAPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 in human Vgamma9/Vdelta2 T-cells assessed as activation of Vgamma9/Vdelta2 T-cells by upregulation of CD69 and CD25 after 18 hrs
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 533.68
Compound (SMILES): CC1=C(SC(=S)N2CCOCC2)C(=O)c2ccccc2C1=O
InChIKey: JTYSZHVNVLMGTD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.43, ALogP 2.69, HBA 5, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3ccccc3c2)C1
InChIKey: LALNOYDKLDHXRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 311.47, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O
InChIKey: GKZMPFPJSREESU-BLUKLBSTSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 4520.18
Compound (SMILES): Cc1cc(N2CCC(C)(C)CC2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: CXRFIUYVGKYWBD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activation of KCNQ2 (unknown origin) expressed in CHO cells at 10 uM after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.52, ALogP 5.3, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN(C1CCN(CCCN2CCCc3c(ccnc3Oc3ccc(Cl)c(Cl)c3)C2=O)CC1)S(C)(=O)=O
InChIKey: QZWJYVORWDVGEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 555.53, ALogP 4.32, HBA 6, HBD 0, PSA 83.05, QED 0.48
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccccc1)[C@@H](C)CC
InChIKey: YYQNSNGWYTVXBW-LEOYDPMWSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 615.82, ALogP 3.78, HBA 5, HBD 5, PSA 142.42, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)[C@H]2CCOC2)cc1OC
InChIKey: ITYYICIGPDYHBC-RZDMPUFOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.82, ALogP 1.62, HBA 9, HBD 2, PSA 137.95, QED 0.26
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4nnc(C)o4)cc3)C2C2CCCCC2)cc1
InChIKey: VHAFUJLBDMJJRI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.53, ALogP 5.04, HBA 7, HBD 1, PSA 105.76, QED 0.5
Compound (SMILES): O=c1oc2ccccc2c(O)c1/C=C/n1cnc2c(NCc3ccccc3)ncnc21
InChIKey: YZTWBJFWCBHALN-ZHACJKMWSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.42, ALogP 3.88, HBA 8, HBD 2, PSA 106.07, QED 0.42
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1
InChIKey: IOXHYYGEUJQOTL-QAQDUYKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 568.16, ALogP 5.26, HBA 6, HBD 3, PSA 125.46, QED 0.4
Compound (SMILES): N#Cc1ccc(O[C@@H]2[C@@H]3CCC(=O)[C@@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1
InChIKey: QSAZIXCMYAOKGL-JQLJIJSLSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.44, ALogP 2.1, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): Cc1cccc(-n2nc(N)c(C(=O)CCc3ccccc3)n2)c1
InChIKey: JIUYMBQNHGNLRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by amplex red reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 2.97, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): CC(=O)NC1=CC(=O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)cc2C1=O
InChIKey: SOCBGYMGWFKUEZ-LMHMEABLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of ascorbic acid/methylene blue activated recombinant human IDO expressed in Escherichia coli using L-Tryptophan as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 391.38, ALogP -0.4, HBA 8, HBD 4, PSA 142.39, QED 0.55
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(=O)N3CCC(c4cccc(F)c4)CC3)cc2)cc1
InChIKey: GHDAWWSBPOQXCU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(Br)cc3)nn2)cc1O
InChIKey: ZGTNBWZDZZMIPI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 308.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.23, ALogP 1.67, HBA 7, HBD 3, PSA 130.23, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3cc4cc(Br)ccc4o3)=Nc3ccccc3S2)cc1
InChIKey: OCYVMKLEVHNRGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.38, ALogP 7.56, HBA 4, HBD 0, PSA 34.73, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: CHOLZAWAZWSJAN-CZAAIQMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 484.55, ALogP 0.31, HBA 6, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(NCCC1CN(C(=O)OCc2cc(Cl)cc(Cl)c2)CCO1)c1ccc2[nH]c(=O)oc2c1
InChIKey: BERLFRZCMMQNCL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.33, ALogP 3.59, HBA 6, HBD 2, PSA 113.87, QED 0.54
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(N)=O)c2)cc1
InChIKey: PMOXYDXLQIUWHL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 256.26, ALogP 1.68, HBA 3, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cc3ccccc3C)C(O)(C(F)(F)F)C2)cc1
InChIKey: GDRBVCIBVOHWRS-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 376.38, ALogP 3.73, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): C[C@@H](N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: PSLBEAPOMOKGKH-XMHBETNISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 400.44, ALogP 5.67, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): Cc1[nH]nc2c1C(c1ccc(Br)cc1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: IKJPPZCSGGZBSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 411.3, ALogP 4.62, HBA 4, HBD 2, PSA 76.82, QED 0.48
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: HDYZAHJIZJUNJG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 559.08, ALogP 7.46, HBA 6, HBD 0, PSA 45.51, QED 0.14
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ncncc4F)c3)o2)cc1
InChIKey: FLXNPZYIBBCTNT-SANMLTNESA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Binding affinity to Candida albicans CYP51 by spectral titration method
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 618.43, ALogP 6.81, HBA 8, HBD 1, PSA 111.62, QED 0.2
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C5CCOCC5)cn4CCN4CCCC4)CC3)c21
InChIKey: UFJUPXKMZSBZPZ-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant AKT1 expressed in insect cells incubated for 60 mins measured at apparent ATP Km level by kinase ADP-FP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.66, ALogP 3.49, HBA 8, HBD 1, PSA 88.41, QED 0.66
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-FCHUYYIVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from recombinant human muscarinic M2 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CNc1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1
InChIKey: JIVNRJIBSORLDO-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 422.92, ALogP 3.63, HBA 6, HBD 2, PSA 83.04, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: QHYRAXBDGLZICD-YRYLYKBFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 2.63, HBA 7, HBD 1, PSA 92.32, QED 0.46
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2C)cc1
InChIKey: GPMXCWRTQWGABQ-QHCPKHFHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 519.64, ALogP 5.13, HBA 6, HBD 1, PSA 77.46, QED 0.35
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c(c(=O)c3cc12)c1c(=O)c2cc3c(cc2c(=O)c1c1c(=O)c2cc5c(cc2c(=O)c41)[C@]1(C)CCCc2coc(c21)C5=O)[C@]1(C)CCCc2coc(c21)C3=O
InChIKey: KHPGHFDDGVWCQK-RATTXREYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human recombinant 6His-tagged USP7 using Ub-Rh110 as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by fluorometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 948.94, ALogP 8.42, HBA 12, HBD 0, PSA 193.05, QED 0.1
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OYGFOJMHRSNAPJ-RZDMPUFOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 633.77, ALogP 1.51, HBA 9, HBD 2, PSA 162.63, QED 0.21
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4)cccn3n1)C2
InChIKey: RTJRFGHOFZRTRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): O=C(O)C1CCCN(CCC#CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: WKFHSPMICYWIFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.56, ALogP 5.21, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2c(C)cc(=O)oc12
InChIKey: LQJVAQOUDQLGKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as inhibition of serotonin-induced calcium mobilization preincubated for 25 mins followed by serotonin induction measured for 30 secs by aequorin-derived luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 503.43, ALogP 5.59, HBA 6, HBD 0, PSA 62.99, QED 0.23
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: PQNZVSVIDDXJQO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.55, ALogP 4.02, HBA 5, HBD 2, PSA 93.47, QED 0.44
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(N4CCC4)nc32)n1
InChIKey: VYZFMHDHVMLELE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.43, ALogP 3.45, HBA 7, HBD 1, PSA 84.14, QED 0.59
Compound (SMILES): NC(=O)CCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: CRLAYUSFPXSOIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.45, ALogP 4.1, HBA 5, HBD 2, PSA 102.73, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XYHRDUDUOHRZSR-SXXMFYQFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human liver vasopressin V1a receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1139.37
Compound (SMILES): C=Cc1ccccc1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
InChIKey: VLZWBYWNWNPNJR-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 594.72, ALogP -0.4, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): c1ccc2cc(OCCCCCN3CCCCC3)ccc2c1
InChIKey: AUIBHSGUPMWLFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 297.44, ALogP 4.87, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): C=C1CCC[C@H]2[C@]3(C)CC4=C(O[C@]3(C)CC[C@]12C)C(=O)C=C(NC)C4=O
InChIKey: PHNXNWIOYIAQFR-HLRQEUIKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 355.48, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Cc1cc(CN2CCCc3ccccc32)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: RATDELIAIUZUJA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activation of KCNQ2 (unknown origin) expressed in CHO cells at 10 uM after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 364.53, ALogP 5.63, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2sc(-c3ccccc3)nc12
InChIKey: QRUMXLQAAAQLDF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.45, ALogP 3.7, HBA 7, HBD 3, PSA 96.95, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cnn3c2CCC3)cc1
InChIKey: PDNOJDMQRRVIPV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 209.25, ALogP 2.37, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2c(F)cccc2O1
InChIKey: CEDIKNFKZZMWHZ-MMBKUXRPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.51, ALogP 3.2, HBA 6, HBD 2, PSA 79.62, QED 0.62
Compound (SMILES): CC(C)c1cc(NC(C)C(C)C)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: YAUATRSSNLLVQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.57, ALogP 4.61, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1cccc(CN2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1
InChIKey: WEGDOMKOAJUCPS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.52, ALogP 3.22, HBA 4, HBD 1, PSA 40.63, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4scnc4c3)cc2)C1
InChIKey: CVYZANBRQAEADJ-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.6, ALogP 4.34, HBA 5, HBD 0, PSA 65.87, QED 0.56
Compound (SMILES): S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: GCVSKAUZWGVCQQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 460.76, ALogP 4.24, HBA 2, HBD 4, PSA 48.12, QED 0.35
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)c(OC)c1)[C@H]1CCOC1
InChIKey: FVXRPFGUWZZSTD-RZDMPUFOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 621.8, ALogP 2.18, HBA 9, HBD 2, PSA 126.87, QED 0.26
Compound (SMILES): Cc1ccc(NC2=Nc3c(O)cc(Cl)cc3S(=O)(=O)N2)cc1
InChIKey: WPSYIRWMCISBLO-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human flag-tagged CD73 Thr376Ala mutant (1 to 552 residues) assessed as reduction in conversion of AMP to adenosine incubated for 10 mins followed by AMP addition measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.79, ALogP 2.75, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): COC(=O)c1cc2c3ccccc3n(CCCN(C)CCN(C)CCCn3c4ccccc4c4cc(C(=O)OC)nc(-c5ccccc5)c43)c2c(-c2ccccc2)n1
InChIKey: SBNXRBMJEYTMKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 772.95, ALogP 8.94, HBA 10, HBD 0, PSA 94.72, QED 0.1
Compound (SMILES): CCCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIKey: OBCCQWIGAUDFNW-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 516.73, ALogP 3.31, HBA 7, HBD 2, PSA 99.69, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(c2ncccc2Cl)CC1
InChIKey: JWAJVTYBNQCXOC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 315.8, ALogP 3.59, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)cc1O
InChIKey: VCJGILFIMUSTCE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 567.43, ALogP 8.26, HBA 5, HBD 4, PSA 110.96, QED 0.16
Compound (SMILES): Cc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: XSZDEOVXUMIJEN-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 374.45, ALogP 1.35, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): c1ccc2c(OCCCCCN3CCCCC3)cccc2c1
InChIKey: DEUUWOFZDIJGPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 297.44, ALogP 4.87, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(O)/C(S)=C/c1c2ccccc2cc2ccccc12
InChIKey: GHPLMXBMNQIPIE-YBEGLDIGSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.35, ALogP 4.35, HBA 2, HBD 2, PSA 37.3, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): Cl.O=c1c2ccccc2oc2cc(OCC(O)CN3CCN(c4ccccn4)CC3)ccc12
InChIKey: KTZMRTXENALGAD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.49, ALogP 2.9, HBA 7, HBD 1, PSA 79.04, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIKey: RDSZFOGRJPTUOR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 594.7, ALogP 3.33, HBA 7, HBD 0, PSA 89.95, QED 0.52
Compound (SMILES): COC(=O)[C@H](C)NP(=O)(OC/C=C(\C)CO[Si](C)(C)C(C)(C)C)Oc1ccccc1
InChIKey: NISFXSWVGDOJOI-XUGZEODLSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 in human Vgamma9/Vdelta2 T-cells assessed as activation of Vgamma9/Vdelta2 T-cells by upregulation of CD69 and CD25 after 18 hrs
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 457.58
Compound (SMILES): Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CCCC32CCCC2)ccc1F
InChIKey: GOXOIUKALCKLBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.44, ALogP 2.93, HBA 5, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(Oc4ccc(C(N)=O)cc4)c3)CC2)cc1
InChIKey: SGXJLFUFPRFIRK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 431.49, ALogP 3.55, HBA 5, HBD 1, PSA 85.1, QED 0.65
Compound (SMILES): O=C(O)c1csc(N2N=C(c3ccccc3)C3CCC(C(F)(F)F)CC32)n1
InChIKey: KUPZVJVBTUDADT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin) by reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.41, ALogP 4.41, HBA 5, HBD 1, PSA 65.79, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCC#N
InChIKey: YLGLXVDHNPHGMY-ZDUSSCGKSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.33, ALogP 2.49, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CCc1cc(N2CCOc3ncnc(N)c3C2=O)cc(C)c1C#CC(C)(C)CC(=O)O
InChIKey: GEQWSPKPYLGGIP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.49, ALogP 2.82, HBA 6, HBD 2, PSA 118.64, QED 0.73
Compound (SMILES): CCCCNc1cc(C(C)C)c(C(=O)NC2C3CC4CC(C3)CC2C4)nn1
InChIKey: PQKMWVKICOAYRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.54, ALogP 4.37, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): Cc1cc(C)nc(NC(=S)NCCNCc2ccc(C(F)(F)F)cc2)c1
InChIKey: BWYLCZVVMHOSTH-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.45, ALogP 3.79, HBA 3, HBD 3, PSA 48.98, QED 0.52
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1)[C@@H](C)CC
InChIKey: DEGVNUBLWNMDPW-OPCGVKDQSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 601.79, ALogP 3.74, HBA 5, HBD 5, PSA 142.42, QED 0.15
Compound (SMILES): c1ccc2c(OCCCCCCN3CCCCC3)cccc2c1
InChIKey: NDZGDXXDGSPWCA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 311.47, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1ccc2cc(Cn3cc(C(=O)NC4CCCc5nc(N)ccc54)nn3)ccc2n1
InChIKey: BFOWXSOUPPGYKF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-Arg-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.49, ALogP 2.97, HBA 7, HBD 2, PSA 111.61, QED 0.53
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2cnc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: RPKZVBVTIACVGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 558.77, ALogP 5.06, HBA 7, HBD 3, PSA 121.28, QED 0.36
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@H]3CO[C@H]2O3)c1
InChIKey: IWQYCOQYPQFWSO-RYGJVYDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.39, ALogP 1.98, HBA 7, HBD 2, PSA 122.62, QED 0.82
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)O)cc3)C2c2ccccc2)cc1
InChIKey: IPEKPYCGZGSYKI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.43, ALogP 4.18, HBA 5, HBD 2, PSA 104.14, QED 0.57
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: NEMWYOKGHGSVSC-SECATLSXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 415.66, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.61