lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCOC1
InChIKey: ZOAJFQDJNCTANI-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 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 606.74, ALogP 2.07, HBA 9, HBD 2, PSA 151.55, QED 0.2
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(C(c3ccccc3)c3ccccc3)nn2)cc1O
InChIKey: JUUPCQSJJPBJNS-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 = 995.8 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP 2.5, HBA 7, HBD 3, PSA 130.23, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Cn2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)nn2)c1
InChIKey: UNNZXIXPLHAEHD-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 = 418.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.39, ALogP 1.53, HBA 7, HBD 3, PSA 130.23, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(CN)cc1)CS(=O)(=O)F
InChIKey: GXJAJONKGKXPAI-LJWNLINESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 619.8, ALogP 2.1, HBA 7, HBD 5, PSA 173.48, QED 0.17
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: KBPQRZSKUGWBJI-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.94, ALogP 4.42, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): CCCCC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)OCC)cc2)C1c1ccccc1
InChIKey: MCFUOUZLUPZJBC-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.47, ALogP 4.52, HBA 5, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1
InChIKey: OOISEJVPNVNTNP-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.5, ALogP 3.23, HBA 4, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4ccc(-n5cnnn5)cc4)c3c2)cc1
InChIKey: RAFMXWULUXQAFH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.37, ALogP 3.87, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(F)(F)F)C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: LIKWJZJNYKDVRP-ZDCRTTOTSA-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 = 3266 nM (pChEMBL 5.489999771118164)
Descriptors: MW 703.81, ALogP 5.23, HBA 5, HBD 5, PSA 142.42, QED 0.1
Compound (SMILES): Cn1ncc(-c2ccc(C#N)cc2)c1CO
InChIKey: NOZARPUJILAHQN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 213.24, ALogP 1.45, HBA 4, HBD 1, PSA 61.84, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)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](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FMFDHTDDJUXJKK-WOEGGHEOSA-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 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1532.97
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: SHVZIYWVYKHZTQ-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 and 10% human serum albumin
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.41, ALogP 2.62, HBA 5, HBD 2, PSA 84.22, QED 0.87
Compound (SMILES): CC(C)c1cc(N2CCCCC2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: NBFCZTZPBAPMQR-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 382.55, ALogP 4.14, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: BYVNLFVVHPQJKJ-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 401.49, ALogP 4.73, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)C2c2ccccc2)cc1
InChIKey: XMYCVURDSVPWAD-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 385.42, ALogP 4.48, HBA 4, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@@H](CO[C@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COCCCCn1nc(C(C)(C)C)cc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIKey: OJNAAOHSDVFQPL-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.7, ALogP 2.54, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1O
InChIKey: GYTWJKOAUVCQII-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 HIF1-alpha (556 to 574 residues) as substrate in presence of 2-OG preincubated for 30 mins followed by OPD addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 387.78, ALogP 1.56, HBA 7, HBD 3, PSA 130.23, QED 0.58
Compound (SMILES): CC(=O)N1CCN(C(=S)SC2=C(C)C(=O)c3ccccc3C2=O)CC1
InChIKey: POOLVWLAESLKOQ-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.49, ALogP 2.52, HBA 5, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c(O)c1
InChIKey: KTRDYOGWXNSGMX-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 567.43, ALogP 8.26, HBA 5, HBD 4, PSA 110.96, QED 0.17
Compound (SMILES): Cc1ccccc1NC(=O)CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)o1
InChIKey: GECZYMUBMFBGAQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 479.59, ALogP 4.8, HBA 8, HBD 2, PSA 110.01, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)C(=O)NO
InChIKey: NYIWAWRPMIKRRP-HNNXBMFYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.42, ALogP 0.95, HBA 8, HBD 4, PSA 164.31, QED 0.27
Compound (SMILES): COc1cnc2c(C(=O)Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(=N)N5)c3)ccnc2c1
InChIKey: FNDYCIVFOCBPAD-AUSIDOKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498.54, ALogP 2.58, HBA 7, HBD 3, PSA 137.37, QED 0.5
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: KMOVXEMCNRYRPZ-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.47, ALogP 4.24, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2csc3ccccc23)SC1=S
InChIKey: OUWYJOICAYBELE-WZUFQYTHSA-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 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.43, ALogP 3.19, HBA 5, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CC(C)c1cc(C(=O)NC2CCCCC2)nnc1N1CCOCC1
InChIKey: AHLRLDJYCZPPEY-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 332.45, ALogP 2.5, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CNCCCCOc1cc(NC(=S)NCCCn2cncc2C)ccc1OC
InChIKey: MLVTVHSUWJEGOT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.57, ALogP 2.96, HBA 6, HBD 3, PSA 72.37, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
InChIKey: KBQHEKQLAFATQQ-YWWLGCSWSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 565.7, ALogP 1.44, HBA 7, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): CCC(CC)Nc1nnc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C(C)C
InChIKey: UXOVHVGOPGOYSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 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 4.76, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): O=C1c2ccc(F)cc2CN1[C@H]1CCCNC1
InChIKey: SHRASXSCNDUODQ-NSHDSACASA-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 234.27, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1cc2cc(NC(=O)c3sc4nc(C(F)(F)F)ccc4c3C)ccc2[nH]1
InChIKey: LHSLFJMKIHFNQI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 389.4, ALogP 5.67, HBA 3, HBD 2, PSA 57.78, QED 0.46
Compound (SMILES): C[C@@H](NC(=S)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: DQRHVQKRVOPHBZ-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition of capsaicin-induced intracellular calcium after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.63, ALogP 4.97, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)[O-])C3=O)nc2)cc1.[Na+]
InChIKey: LGFFFUFLZFCKDG-UHFFFAOYSA-M
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 using FITC-HIF1-alpha as substrate after 10 mins in presence of 2-oxoglutarate by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.41, ALogP 1.93, HBA 6, HBD 3, PSA 129.06, QED 0.59
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COC3(CCOCC3)C(N)=N2)c1
InChIKey: CWIWTEVLXAMVIJ-QHCPKHFHSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.46, ALogP 3.05, HBA 7, HBD 2, PSA 122.62, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3cccc4ccccc34)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SNWYYTUXANZCSA-DIBLRAHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 36350 nM (pChEMBL 4.440000057220459)
Descriptors: MW 618.59, ALogP 4.08, HBA 12, HBD 0, PSA 153.87, QED 0.21
Compound (SMILES): Clc1ccc2c(N3CCCCCC3)cc[n+](Cc3ccc(OCCOc4ccc(C[n+]5ccc(N6CCCCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIKey: BQAQVNVIUKKNGD-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 761.84, ALogP 10.19, HBA 4, HBD 0, PSA 32.7, QED 0.1
Compound (SMILES): COc1ccc(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)cc1
InChIKey: XHQCKTYOEPETON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.49, ALogP 4.27, HBA 5, HBD 2, PSA 66.07, QED 0.5
Compound (SMILES): O=c1oc2ccccc2cc1-c1nn(CNc2ccccc2Cl)c(=S)o1
InChIKey: RWYFUMPKSXMQPN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV spectrophotometric method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.83, ALogP 4.7, HBA 7, HBD 1, PSA 73.2, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: UNXBSODPRVRIBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 598.71, ALogP 3.93, HBA 11, HBD 2, PSA 126.62, QED 0.28
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)cc1
InChIKey: SNPCNWBLUGENHG-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.91, ALogP 4.19, HBA 4, HBD 1, PSA 75.87, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: QLZRVUGHKZWULE-WPBGYSLVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition of capsaicin-induced intracellular calcium after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.54, ALogP 4.25, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: GKQVMMKXPPAKMY-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 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.47, ALogP 4.74, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): CC[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
InChIKey: FPEPDZZKOGUYFO-SSPYTLHUSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.72, ALogP 6.65, HBA 5, HBD 3, PSA 108.39, QED 0.28
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)c(C(C)C)c3)ccnc2[nH]1
InChIKey: VUTLUBADCGINEP-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.6, ALogP 5.26, HBA 4, HBD 2, PSA 84.24, QED 0.4
Compound (SMILES): O=S(=O)(CC1CC1)c1nnc(-c2cnc(Oc3cc(Cl)cc(Cl)c3)c(Cl)c2)[nH]1
InChIKey: LTLPRWXMBOBTPL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.74, ALogP 4.8, HBA 6, HBD 1, PSA 97.83, QED 0.57
Compound (SMILES): CN(C)C(=O)CCc1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIKey: IHSQACMBNJLHRN-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 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.54, ALogP 5.11, HBA 4, HBD 1, PSA 66.81, QED 0.49
Compound (SMILES): O=S(=O)(CC1CC1)c1nnc(-c2cc(F)c(-c3cnc(Oc4ccc(F)cc4F)c(Cl)c3)cc2F)[nH]1
InChIKey: ANXJUGAGJBHGCX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells clamped to holding potential yielding 20 to 50% inactivation assessed as reduction in peak sodium current by PatchXpress electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.91, ALogP 5.72, HBA 6, HBD 1, PSA 97.83, QED 0.3
Compound (SMILES): Clc1cccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1
InChIKey: RKRVBDVZHQQPGQ-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 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 569.88, ALogP 9.51, HBA 3, HBD 2, PSA 70.5, QED 0.22
Compound (SMILES): N#Cc1ccc(O[C@@H]2[C@@H]3[C@H](C[C@H]2N2CCC[C@@H](N)C2)[C@@H]2CC(=O)[C@H]3C2)cc1
InChIKey: IRQSLZMCJNUIOZ-ILJMKYQKSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.48, ALogP 2.34, HBA 5, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): Cc1cc(C)c(CN2CCCc3sc([C@H](C)C4CCN(CC5CCCCC5)CC4)c(C)c3C2)c(=O)[nH]1
InChIKey: IXWPTXJYKLVSEF-HSZRJFAPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of flag-tagged EZH2 in human PRC2 complex expressed in Sf9 insect cells using biotinylated histone H3K27 peptide as substrate after 60 mins in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 509.8, ALogP 6.71, HBA 4, HBD 1, PSA 39.34, QED 0.47
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4c(ccn4C)c3n2C2CCCCC2)o1
InChIKey: RPIGHLXKDWUGDT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 4.68, HBA 7, HBD 0, PSA 92.88, QED 0.34
Compound (SMILES): N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1
InChIKey: RLKRLNQEXBPQGQ-OZOXKJRCSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in CHO cells assessed as reduction in OAG-induced calcium influx after 10 mins by fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.88, ALogP 3.68, HBA 4, HBD 1, PSA 62.28, QED 0.9
Compound (SMILES): CC(=O)N1CCC2(CC1)N=C(c1ccc(-c3ccc4c(cnn4C)c3)cc1)N(C[C@@H]1CCN(C(=O)C3CC3)C1)C2=O
InChIKey: PSMOEZPUOOVUGL-JOCHJYFZSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.68, ALogP 3.47, HBA 6, HBD 0, PSA 91.11, QED 0.48
Compound (SMILES): O=S(=O)(NCC(O)/C=C/c1ccccc1)c1ccc(F)cc1
InChIKey: BREGZPLZYYRADC-RMKNXTFCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.37, ALogP 2.18, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: WABHLXQVOYVYTI-OAHLLOKOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.54, ALogP 3.62, HBA 7, HBD 1, PSA 79.18, QED 0.71
Compound (SMILES): CC(C)C[C@H](N[C@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VURVFQCQBXKLJQ-UONOGXRCSA-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 345.34, ALogP 3.07, HBA 3, HBD 2, PSA 64.92, QED 0.59
Compound (SMILES): S=C(NC1C2CC3CC(C2)CC1C3)NC1C2CC3CC(C2)CC1C3
InChIKey: UENKYQJNULJIEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 344.57, ALogP 4.1, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@H]1CCOC1
InChIKey: UTLLQIDTFSOCGR-OWPQXHQJSA-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 591.77, ALogP 2.17, HBA 8, HBD 2, PSA 117.64, QED 0.29
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(F)c(OCCC[N+](C)(C)C)c(F)c1.[I-]
InChIKey: IPUXISKMSVSCEJ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 430.52, ALogP 5.76, HBA 3, HBD 0, PSA 39.44, QED 0.23
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1-c1ccccc1
InChIKey: NZIIDCYRLVLIBY-RPBOFIJWSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 525.69, ALogP 2.91, HBA 7, HBD 1, PSA 88.93, QED 0.45
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3cc(Cl)cc(Cl)c3)nn2)cc1O
InChIKey: NTLPKYOEAZYLGC-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 = 231.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.23, ALogP 2.22, HBA 7, HBD 3, PSA 130.23, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1
InChIKey: YDYVYWWEAYYRHA-HXUWFJFHSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC as substrate preincubated for 24 hrs followed by doxycycline induction for 24 hrs and subsequent addition of substrate by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.51, ALogP 2.94, HBA 4, HBD 4, PSA 125.14, QED 0.34
Compound (SMILES): Cc1ccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIKey: IVMBEMIDYCDDCM-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.45, ALogP 1.35, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(Nc3cc(-c4ccccc4)ccc3F)n2)cc1
InChIKey: QSRGGIJDLZOXCH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.41, ALogP 4.79, HBA 4, HBD 2, PSA 80.9, QED 0.52
Compound (SMILES): COc1ccc2c(N[C@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-SNVBAGLBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human PDE1A using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: VNUOZZNYQNMLAI-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 677.68, ALogP 8.66, HBA 4, HBD 0, PSA 32.7, QED 0.09
Compound (SMILES): COc1ccc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)cc1
InChIKey: LOQRZZXVGBLRSO-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.5, ALogP 3.23, HBA 4, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4C)cccn3n1)C2
InChIKey: JQCHKNXBVKZMLH-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(C(c3c[nH]c4ccc(Cl)cc34)c3c[nH]c4ccc(Cl)cc34)cc2)o1
InChIKey: DXLAVZRHAIAGHF-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 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 580.43, ALogP 8.76, HBA 5, HBD 2, PSA 113.64, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(F)cc3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ISIDGGRSSAOBCF-YFTHNEECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 29230 nM (pChEMBL 4.53000020980835)
Descriptors: MW 586.52, ALogP 3.06, HBA 12, HBD 0, PSA 153.87, QED 0.28
Compound (SMILES): O=S(=O)(C(F)F)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: VKGDJDWHJCICOR-OWOJBTEDSA-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-hydroxypregnenolone as substrate preincubated for 60 mins followed by substrate addition measured after 4 hrs Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.98, ALogP 5.25, HBA 4, HBD 0, PSA 53.51, QED 0.44
Compound (SMILES): CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
InChIKey: JDKXGXZZOJRWPO-MOPGFXCFSA-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 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 441.58, ALogP 1.99, HBA 6, HBD 1, PSA 79.7, QED 0.74
Compound (SMILES): CC(C)c1cc(N2CCOCC2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: YKISSJXGQCARFI-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 384.52, ALogP 2.99, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): COc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4cccc(-c5cccnc5F)c4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: SEURRLSXVNULSW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by SPR method
Measurement: Kd = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 570.63, ALogP 4.96, HBA 9, HBD 2, PSA 147.64, QED 0.15
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: QNLHAMGLHPYNIT-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.82, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCCCNc1cc(C(C)C)c(C(=O)NC2CCCCC2)nn1
InChIKey: ADKGXTDGXODFLI-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 318.47, ALogP 3.87, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CC(=O)Nc1ncc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: QLABPIVJEQYEBQ-VIFPVBQESA-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 375.88, ALogP 4.18, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCSc2nnc(Cc3csc(NC(=O)c4ccccc4)n3)o2)c1
InChIKey: QOXHJAKDKFFIBY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by urea addition measured after 10 mins by Berthelot assay
Measurement: IC50 = 52120 nM (pChEMBL 4.28000020980835)
Descriptors: MW 493.61, ALogP 5.11, HBA 8, HBD 2, PSA 110.01, QED 0.31
Compound (SMILES): CN(C)C(=O)Cc1cccc(NC2=Nc3c(O)cc(Cl)cc3S(=O)(=O)N2)c1
InChIKey: NYJUBXJYGMEDRW-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 408.87, ALogP 2.07, HBA 6, HBD 3, PSA 111.1, QED 0.72
Compound (SMILES): CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCCOCc2ccc(-c3nnn[nH]3)cc2)n1-c1ccc(F)cc1
InChIKey: BHONMGUVTACYBP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.52, ALogP 7.13, HBA 7, HBD 1, PSA 81.51, QED 0.14
Compound (SMILES): Cc1[nH]nc2c1C(c1ccc([N+](=O)[O-])cc1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: DWZFMMTZDGIUCK-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 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 377.4, ALogP 3.77, HBA 6, HBD 2, PSA 119.96, QED 0.41
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C(=O)NCC#N)c1
InChIKey: CCRAZEZDKODGEX-FQEVSTJZSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.49, ALogP 3.27, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZOXBZTXFUGLPQM-LTUSVDMXSA-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 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 638.85, ALogP 2.68, HBA 6, HBD 6, PSA 185.51, QED 0.13
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(F)cc4)c3c2)n1
InChIKey: NLIRZAJMWQYPLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.45, ALogP 4.4, HBA 4, HBD 2, PSA 56.84, QED 0.52
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]4CC(=O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: BSSXNTZKMOAXRA-MXXYQIINSA-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 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 575.79, ALogP 2.6, HBA 8, HBD 4, PSA 119.69, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(c3nccc(Nc4ccccc4C)n3)CC2)c1
InChIKey: RVMFHRKWAZCAST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 287.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.51, ALogP 4.24, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccccc3C)O2)cc1
InChIKey: XOTPLGMHVVZMNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 9376 nM (pChEMBL 5.03000020980835)
Descriptors: MW 401.44, ALogP 2.06, HBA 6, HBD 1, PSA 105.14, QED 0.84
Compound (SMILES): Cc1ccc(Cn2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)nn2)cc1
InChIKey: ZRSPSKSMJOANKZ-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 = 419.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.37, ALogP 1.22, HBA 7, HBD 3, PSA 130.23, QED 0.6
Compound (SMILES): COc1cc(Cl)ccc1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: ZIDFBVMZIBEJJX-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 538.05, ALogP 2.85, HBA 7, HBD 2, PSA 104.09, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCN
InChIKey: AEVBKHYZLRNEBV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.51, ALogP 2.3, HBA 6, HBD 3, PSA 86.36, QED 0.43
Compound (SMILES): C=Cc1ccccc1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
InChIKey: KMLNSQRMFQZLGN-VSDWSMLSSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 509.61, ALogP 0.36, HBA 6, HBD 6, PSA 176.64, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
InChIKey: JELNKXSFJXDCGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 572.67, ALogP 3.4, HBA 11, HBD 2, PSA 126.62, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: JPIKZOBGDGYLNW-DOEKTCAHSA-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 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 590.74, ALogP 0.49, HBA 8, HBD 4, PSA 162.5, QED 0.22