lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccsc23)CC1
InChIKey: DWGGPMABGPYZCH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 499.64, ALogP 4.05, HBA 6, HBD 0, PSA 80.54, QED 0.54
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cnn(CCN3CCOCC3)c2)c(N2CCCCCC2)nc1N
InChIKey: ZXDZODOYULHGRB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 456.56, ALogP 0.26, HBA 10, HBD 4, PSA 164.3, QED 0.35
Compound (SMILES): S=C1NN2C(c3ccccc3)=CC(c3ccccc3Cl)N=C2S1
InChIKey: XZCOBXRDQFRGAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.89, ALogP 4.63, HBA 4, HBD 1, PSA 27.63, QED 0.79
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AWDIEUWPIRIVDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 28.65 nM (pChEMBL 7.539999961853027)
Descriptors: MW 615.52, ALogP 5.22, HBA 6, HBD 0, PSA 108.9, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIKey: RDYWKKDTYJYIFF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.51, ALogP 2.79, HBA 8, HBD 1, PSA 111.3, QED 0.71
Compound (SMILES): Cc1nn(C)c(C)c1CCCOc1cc(C(=O)O)ccc1F
InChIKey: OCKQRALRJHBGGQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin (unknown origin) by ITC method
Measurement: Kd = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.34, ALogP 2.89, HBA 4, HBD 1, PSA 64.35, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: WXJSFLADWVEVEH-JJIBRWJFSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.27, ALogP 5.47, HBA 4, HBD 1, PSA 65.25, QED 0.44
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: VYXQKOKWRPKEKI-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.59, ALogP 7.39, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)C(C(=O)O)C2
InChIKey: PJUSNDZWLQNRCF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 479.45, ALogP 4.57, HBA 5, HBD 1, PSA 85.3, QED 0.65
Compound (SMILES): COc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2C)c1=O
InChIKey: GJIGSVCWRVPBKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.45, ALogP 3.56, HBA 7, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCc5ccc(CCC(=O)Nc6ccccc6N)cc5)ccc34)n2)cn1
InChIKey: ATIGBTFWYSUQKG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 615.69, ALogP 5, HBA 10, HBD 2, PSA 139.18, QED 0.18
Compound (SMILES): COc1ccc(Cc2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
InChIKey: CWSVRTPRXWYEOF-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.34, ALogP 6.14, HBA 5, HBD 1, PSA 73.59, QED 0.35
Compound (SMILES): Nc1nccnc1C(=O)NNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: DMKMNMKYTHHMAA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 341.25, ALogP 1.03, HBA 6, HBD 3, PSA 119.23, QED 0.72
Compound (SMILES): CC(C)C(c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1)S(C)(=O)=O
InChIKey: STMFFHAFMRXRTR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.49, ALogP 2.72, HBA 8, HBD 1, PSA 111.3, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccccn1
InChIKey: UNVQQOFUNSWTBX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.36, ALogP 2.98, HBA 6, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): COc1cccc(Oc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4c(OC)cncc34)cc2)c1F
InChIKey: KWTZNHLNBYGCQY-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Assay: Measurements were performed in a reaction volume of 15 μL using 384-well assay plates. Kinase enzyme, inhibitor, ATP and 1 μM peptide substrate were incubated in a reaction buffer compose of Hepes 50 mM (pH7.0), NaN3 0.02%, BSA 0.01%, Orthocanadate 0.1 mM. After one hour, the kinase reaction was quenched by the addition of Eμ-labeled antibody and XL-665 in 1ÃDetection buffer containing 60 mM EDTA (Cisbio), and the mixture was allowed to incubate for one hour. The HTRF signal was measured on a multimode plate reader (EnVisionÂ® Multilabel Reader, Perkin Elmer) with an excitation wavelength (λEx) of 330 nm and detection wavelengths (λEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity as measured at various concentrations of compound, Negative control reactions were performed in the absence of inhibitor in two replicates and eight no enzyme controls.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 548.62, ALogP 6.62, HBA 8, HBD 0, PSA 87.94, QED 0.27
Compound (SMILES): CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c21
InChIKey: ZUHZNKJIJDAJFD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.56, ALogP 1.46, HBA 11, HBD 2, PSA 144.23, QED 0.41
Compound (SMILES): COCc1ccc(-c2ccc3nnc(C(N)=O)c(N[C@@H](C)c4ccn(C)n4)c3c2)cn1
InChIKey: FFLPHYLMSTVSOK-ZDUSSCGKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.47, ALogP 2.84, HBA 8, HBD 2, PSA 120.84, QED 0.47
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: MWFYYBIHCJNYLO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.61, ALogP 4.62, HBA 4, HBD 0, PSA 56.75, QED 0.65
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccc(OCC4CC4)cc3)c2C#N)c1
InChIKey: SKTOOLOBIRZBQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 470.55, ALogP 4.94, HBA 8, HBD 1, PSA 122.02, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCOCC1
InChIKey: HCDQWCDANVEBQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 531.7, ALogP 4.76, HBA 8, HBD 0, PSA 68.79, QED 0.24
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCCCc2ccccc21
InChIKey: RIBXPGIEMRBUDS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 327.43, ALogP 5.34, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): NC1Cc2ccc3ccccc3c2CC1=O
InChIKey: TWLOSIVOYYOWSN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-M (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 211.26, ALogP 1.83, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3o2)cc1OC
InChIKey: NFKOLWDPFYXKNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 453.84, ALogP 5.33, HBA 7, HBD 1, PSA 116.73, QED 0.31
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C#N)cc3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: WFTDUNFLISNELR-QABJAWOTSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 538.7, ALogP 5.42, HBA 6, HBD 2, PSA 103.05, QED 0.39
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Sc4cccc(F)c4)cc3)c3cnccc32)C1
InChIKey: OOURBNDSOMGJLI-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 444.54, ALogP 5.35, HBA 5, HBD 0, PSA 51.02, QED 0.39
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: BQDQIRCHYJZDPW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 372.88, ALogP 3.9, HBA 4, HBD 1, PSA 33.09, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1Cc2ccccc2C1
InChIKey: XAJYYNMFZSQPHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 367.42, ALogP 3.29, HBA 6, HBD 2, PSA 98.3, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2CN2CCCCC2)cc2c1OCC2)C(=O)O
InChIKey: RWHKDYPHVLIEGE-VWLOTQADSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 654.81, ALogP 3.58, HBA 8, HBD 6, PSA 186.94, QED 0.09
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(-c3ccc(F)cc3)c12
InChIKey: WWIYKHOTKWCQNG-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 361.76, ALogP 4.34, HBA 2, HBD 3, PSA 90.39, QED 0.63
Compound (SMILES): Cl.FCCOc1ccccc1CCC1CCN(CCc2ccccc2Cl)CC1
InChIKey: BLPONRMLPXTWII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 389.94, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: BBOCDUNYRYILGP-LJLRIERRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.02, ALogP 5.11, HBA 6, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): C/C(=C\CO)CC/C=C(\C)COc1ccc(C(=O)O)c(F)c1
InChIKey: MDNFORZJRSQRQM-NVKJMBTPSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.35, ALogP 3.57, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1COc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: DJTGHRYGMPWMJC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.47, ALogP 3.69, HBA 6, HBD 1, PSA 93.56, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIKey: LUEDDQVOZFBKGF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.39, ALogP 5.68, HBA 5, HBD 1, PSA 77.25, QED 0.43
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: LYTYCRASCAGGJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 76340 nM (pChEMBL 4.119999885559082)
Descriptors: MW 506.53, ALogP 3.92, HBA 6, HBD 2, PSA 113.81, QED 0.35
Compound (SMILES): COCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: HFESWSMSQIORJK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.61, ALogP 3.92, HBA 8, HBD 1, PSA 99.52, QED 0.44
Compound (SMILES): O=C(CNCc1cccc(C(=O)O)c1)NO
InChIKey: UWHQBSRSFIOWQW-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 224.22, ALogP -0.02, HBA 4, HBD 4, PSA 98.66, QED 0.42
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2cc(Cl)c3scc(-c4ccccc4C)c3c2)cc1
InChIKey: FADOGGGPIRBGHD-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 499.04, ALogP 6.97, HBA 5, HBD 1, PSA 63.69, QED 0.25
Compound (SMILES): O=C([C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCSc2ccccc21
InChIKey: HOROAWDCWCREFY-SFHVURJKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.37, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C1CC(N2CCN(c3ncccn3)CC2)CN1c1ccc(Oc2ccccc2)cc1
InChIKey: TZWHJPJPNDHOAJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.5, ALogP 3.2, HBA 6, HBD 0, PSA 61.8, QED 0.64
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(OCCOC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: CNGOYLDTGAKEEQ-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 508.65, ALogP 4.01, HBA 9, HBD 1, PSA 93.88, QED 0.29
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCOc2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: OCEUCJGTTVXWOP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.64, ALogP 4.92, HBA 6, HBD 2, PSA 89.13, QED 0.38
Compound (SMILES): COc1cc(N2C(=O)CN(Cc3ccc(F)cc3Cl)C2=S)ccc1N(C)C
InChIKey: AXHGNMYYRJYFMD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.9, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccs3)c12
InChIKey: GPIHPADNHDARBD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.43, ALogP 5.3, HBA 4, HBD 2, PSA 66.23, QED 0.45
Compound (SMILES): Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1
InChIKey: XJIIVPVOGYFVME-QUCCMNQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 521.47, ALogP 3.04, HBA 7, HBD 1, PSA 112.57, QED 0.48
Compound (SMILES): N[C@H]1CCN(c2cc3c(cc2F)n2ccnc2c(=O)n3C2CC2)C1
InChIKey: FBYRCTKKXBIHCM-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.36, ALogP 1.66, HBA 6, HBD 1, PSA 68.56, QED 0.78
Compound (SMILES): CC(=O)N1CC2(C1)CC(NS(=O)(=O)c1ccc(OCc3cc(C)nc4ccccc34)cc1)(C(=O)NO)C2
InChIKey: WFSXLONGTANVIA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 524.6, ALogP 2.29, HBA 7, HBD 3, PSA 137.93, QED 0.32
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(O)cc3)c3ncn(C4CCCCC4)c3n2)CC1
InChIKey: KOGLUWUFJRYZSL-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.55, ALogP 4.46, HBA 8, HBD 4, PSA 113.91, QED 0.45
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1
InChIKey: CAPPDRRDBMYHJG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.44, ALogP 3.62, HBA 6, HBD 4, PSA 125.57, QED 0.27
Compound (SMILES): COc1cccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)c1
InChIKey: JUCXGZCQWAXAJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.43, ALogP 4.05, HBA 5, HBD 2, PSA 80.56, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AORRFKCUHQJLBK-UVCANAJLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of LSD1/CoREST (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2257.7
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C1CC1)C2
InChIKey: DECOEZZMNFELHT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 502.66, ALogP 5.32, HBA 7, HBD 1, PSA 63, QED 0.47
Compound (SMILES): CCCCCCOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCCCC
InChIKey: HPGPOOSLVLMAEP-DBQORECMSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 652.83, ALogP -2.08, HBA 15, HBD 9, PSA 260.61, QED 0.07
Compound (SMILES): O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C/c1ccccc1
InChIKey: NKIWWRJRKUNSDM-LVEAOLTQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 340.84, ALogP 4.79, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CCCCCC(=O)N2CCOC2=O)cc1
InChIKey: XAJKPJYDRGUNEY-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.33, ALogP 2.47, HBA 4, HBD 1, PSA 83.91, QED 0.78
Compound (SMILES): CCn1cc(NC(=O)Cn2ccc(-c3cccc(Cl)c3)n2)cn1
InChIKey: VVLBEDOFEBQERK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.79, ALogP 3.06, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1
InChIKey: NEJKFBOKJSVKCS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length CBP bromodomain (R1081 to G1197 residues) expressed in bacterial expression system measured after 1 hr by bromoscan method
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.27, ALogP 1.39, HBA 6, HBD 2, PSA 109.86, QED 0.71
Compound (SMILES): CC(C)CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: BTTQBEBOAWSMQZ-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.98, ALogP 4.95, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc(C#N)c1
InChIKey: UMPULTUZVWGKCA-PDDLMNHVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.51, ALogP 5.26, HBA 8, HBD 1, PSA 100.73, QED 0.27
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCNC(=O)C2)cc1
InChIKey: RCLGGYHTKGHRBY-AATRIKPKSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of IBMX-induced cAMP accumulation after 15 mins in presence of 40% rat plasma by HTRF assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.53, ALogP 2.94, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](C(=O)O)NC1=O
InChIKey: ZCDKYAHFMSVFHS-ZWUHPVAQSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P67775
Assay: Inhibition of recombinant human PP2A catalytic subunit L309 deletion mutant using DIFMUP as substrate pretreated for 10 mins followed by substrate addition measured every 15 secs for 30 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 745.83, ALogP -1.33, HBA 9, HBD 8, PSA 269.51, QED 0.17
Compound (SMILES): CC(C)(C)Cn1ncn(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c1=O
InChIKey: RLVSHXDYKHPCOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins with substrate followed by NADPH addition measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.46, ALogP 2.42, HBA 10, HBD 1, PSA 116.54, QED 0.38
Compound (SMILES): CN(C)c1ccc(C2C=C(c3ccccc3)N3NC(=S)SC3=N2)cc1
InChIKey: BBCQCCPSWQXWEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.52, ALogP 4.04, HBA 5, HBD 1, PSA 30.87, QED 0.83
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2OCCO)CC1C1CC1
InChIKey: LHEXAPUIXFYBDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 3.21, HBA 4, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1ccccc1)NO
InChIKey: IJOBHJNSELHMJE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 296.37, ALogP 2.53, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)N1C/C(=N/Oc2ccccc2)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIKey: WBNMRXAYQLSGAX-RCZVLFRGSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase pre-incubated for 10 mins before Suc-Ala-Ala-Pro-Phe-MCA substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.05, ALogP 4.89, HBA 6, HBD 3, PSA 129.56, QED 0.31
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: XPDLSCYMKCJIOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 560.65, ALogP 5.03, HBA 8, HBD 1, PSA 92.07, QED 0.37
Compound (SMILES): NC(=O)c1ccc(C(F)(F)F)nc1
InChIKey: RIKJKWNZUSPCCM-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.12, ALogP 1.2, HBA 2, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NC1CCCC1
InChIKey: AFIUMLLAIMWORC-RBSVARDCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.64, ALogP 7.44, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): Cl.NC(=O)c1ccc2c(c1)C(NCCOc1cc(F)ccc1F)CCS2(=O)=O
InChIKey: JWFVVZAJHADOTO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 396.42, ALogP 1.95, HBA 5, HBD 2, PSA 98.49, QED 0.73
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)O)/C(=C\C(=O)O)[C@]3(C)C(=O)C[C@]12C
InChIKey: ZYZHKFUXMOZNNW-FRNPJSNVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 588.69, ALogP 3.65, HBA 8, HBD 4, PSA 175.5, QED 0.24
Compound (SMILES): C=CNC(=O)NC(C)=O
InChIKey: SLFPOAYQUGZUGY-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 128.13, ALogP -0.02, HBA 2, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1NC(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: SYPKJLJKIQLEPA-FQFVHWNASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.53, ALogP 3.96, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CNc1ccc2c(c1)[C@H](NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: ZBQKMYZRBNKIGW-PKLMIRHRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 382.43, ALogP 2.89, HBA 5, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(NC3CCN(C)CC3)c3ccc(OCCCN4CCCC4)cc3n2)o1
InChIKey: UWTQREDSTMKGMT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.61, ALogP 5.17, HBA 6, HBD 1, PSA 53.77, QED 0.48
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)NCC(=O)Nc1cnn(-c2ccccc2)c1
InChIKey: PKCXPUGMKNPKSF-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.44, ALogP 2.96, HBA 4, HBD 3, PSA 91.81, QED 0.47
Compound (SMILES): COc1ccc(-n2ncc3cc(O[C@H](c4ccccc4)[C@@H](NC(=O)C(C)(F)F)C(C)C)ccc32)cn1
InChIKey: PPEBEMYPLSAZQK-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 494.54, ALogP 5.35, HBA 6, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2ccccc2-c2ccc(C)cc2)cc1)C(=O)O
InChIKey: PRAXVMOBNOHQJB-DOBBINOXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(C3(CO)CC3)c2)n1
InChIKey: WJDRBYPVTUHZJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.6, ALogP 3.96, HBA 10, HBD 4, PSA 144.11, QED 0.23
Compound (SMILES): Cc1nc(N)c2ncn(C3CCN(Cc4ccc(S(=O)(=O)F)cc4)CC3)c2n1
InChIKey: NCBOVQFRUVFWEM-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 404.47, ALogP 2.21, HBA 8, HBD 1, PSA 107, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@@H](Cc5ccccc5)C(=O)Nc5ccc(OC)cc5)c(C(C)C)cc4CC[C@@H]23)cc1
InChIKey: LROBQFYRIFCJDT-ULBMYSQZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)n[nH]c3C)c12
InChIKey: DBYMHTBRBURFFG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.43, ALogP 4.4, HBA 6, HBD 2, PSA 105.51, QED 0.47
Compound (SMILES): COC(=O)c1ccc(NC(=O)COc2nc3ccccc3n2S(=O)(=O)c2cc(C)cc(C)c2)c(Cl)c1
InChIKey: HYVAHATYWNYJAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 527.99, ALogP 4.35, HBA 8, HBD 1, PSA 116.59, QED 0.36
Compound (SMILES): CC(C)c1nc(C(=O)NCC2C3CN(C4CCOCC4)CC23)n2ccccc12
InChIKey: HPHCILUBWLALNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 382.51, ALogP 2.54, HBA 5, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZLSISSXLGDAXHC-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 342.9, ALogP 5.35, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4cc(Cl)nc(Cl)c4)C3)ccc2n1
InChIKey: RVJSGPVQCUHCBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 401.3, ALogP 4.17, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: XBMXCJIQOQYFCL-BESCZGKSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.74, ALogP 7.2, HBA 5, HBD 0, PSA 69.67, QED 0.28
Compound (SMILES): C[C@@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIKey: OSJXLDOVNXZNHD-NSHDSACASA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.36, ALogP 4.21, HBA 4, HBD 2, PSA 94.55, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@@H]3CO[C@@H]4OC[C@H]2[C@H]34)cc1
InChIKey: LPOGCPBSJNMSIO-GPLHRCQASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 588.72, ALogP 3.05, HBA 8, HBD 2, PSA 123.63, QED 0.39
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(CNC)OC)C2)c1
InChIKey: IOEGGUGMGOZOGM-BNDRHBIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 557.71, ALogP 4.24, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: NWIWVLFBXCDYPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.53, ALogP 3.89, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NC)C1=O
InChIKey: FUAFRCMPVMWVPP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.28, ALogP 2.38, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CCCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: CRQVUPZFNURPRR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 521.02, ALogP 5.68, HBA 6, HBD 2, PSA 102.32, QED 0.19
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CCCCN(C)C(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: ZZFCBNINYKQEDY-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.57, ALogP 1.05, HBA 7, HBD 3, PSA 150.71, QED 0.49
Compound (SMILES): Nc1nccnc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZPJMLFCLDBNFDC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.25, ALogP 1.15, HBA 5, HBD 3, PSA 110, QED 0.72
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1)C(F)(F)F
InChIKey: CXIIKZDPYZUXDM-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.47, ALogP 3.9, HBA 6, HBD 0, PSA 81.5, QED 0.5