lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 90 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1AR receptor expressed in HEK293 cells assessed as inhibitory constant by radio ligand binding assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged recombinant human NCOR2 (395 to 489 residues) expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes1
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in Hartley guinea pig brain cortex after 120 mins by scintillation counting method
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate upto 10 uM after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]AB-MECA from recombinant mouse A1AR expressed in HEK293 cells assessed as inhibitory constant by radio ligand binding assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus-infected Sf21 insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by beta-Arrestin 2 recruitment assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat striatum after 120 mins by scintillation counting method
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman after 12 resistant development passages under 0.15% v/v H2O2 assessed as reduction in staphyloxanthin levels under IC90 level after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in MDCK cells assessed as decrease in pitavastatin transport
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat midbrain after 60 mins by scintillation counting method
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in irradiated human SKOV3 cells co-cultured with human PBMCs assessed as rescue of T-cell proliferation by [3H]-thymidine incorporation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of Halo-tagged histone H4 binding to C-terminally NanoLuc luciferase conjugated human BRPF2 BD (560 to 666 residues) expressed in human HCT116 cells after 4 to 24 hrs by BRET assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): Fc1ccc2nc(NCCc3c[nH]c4ccccc34)nc(Nc3ccc4[nH]ncc4c3)c2c1
InChIKey: FITNDRQKVSRYMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 437.48, ALogP 5.52, HBA 5, HBD 4, PSA 94.31, QED 0.28
Compound (SMILES): O=C(O)c1ccc(CN2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)cc1
InChIKey: MHUACSWBVKTBCT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 485.18, ALogP 3.63, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc(CCNC3CCOCC3)c(C)c2c1=O
InChIKey: XUJKJVBQNVTQJM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 463.6, ALogP 4.29, HBA 7, HBD 1, PSA 65.38, QED 0.44
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(C)C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PLCVQFDHZUZAMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 522.07, ALogP 5.39, HBA 3, HBD 1, PSA 100.48, QED 0.36
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC(=O)C5)ccc4o3)NC(=O)NC1=O)C2
InChIKey: WSTMGDNKJKKYFC-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 508.47, ALogP 0.6, HBA 8, HBD 3, PSA 146.11, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCCC2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PWBUWXSVLHPZBS-DPPJFQNRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 1006.22
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccc(Br)cc3)CC2)ccc1O
InChIKey: MNHHVJZUAMRXQZ-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.37, ALogP 4.63, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC2CCCCC2)c1
InChIKey: FMAYUVHWYXXHME-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 417.55, ALogP 3.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CCC(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1
InChIKey: MSMSYUOEUWXOCP-LFYBBSHMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 16560 nM (pChEMBL 4.78000020980835)
Descriptors: MW 417.46, ALogP 4.57, HBA 5, HBD 3, PSA 95.86, QED 0.37
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: HIAWQXGXORBVKB-SILNSSARSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 667.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.85, ALogP 2, HBA 4, HBD 1, PSA 92.83, QED 0.88
Compound (SMILES): CCOc1ccc(Nc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: BXDKCSAOAUKDQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 463.63, ALogP 5.15, HBA 6, HBD 1, PSA 62.63, QED 0.45
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: CLVKPCADGVQVBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 567.62, ALogP 4.52, HBA 7, HBD 3, PSA 102.49, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZZFMVZAJLHDUCD-DMJQPPRDSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1800.22
Compound (SMILES): CCCn1c(C)nc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIKey: TXBAPZNMNYRGOS-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.56, ALogP 4.18, HBA 6, HBD 2, PSA 84.31, QED 0.61
Compound (SMILES): CC(C)c1ccc(COc2ccc(N(CCN)C(=O)c3ccc(Cl)cc3Cl)cc2)cc1.Cl
InChIKey: VREBOTLRLZXQKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.4, ALogP 6.3, HBA 3, HBD 1, PSA 55.56, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC=C[C@H]2CCN(Cc3ccccc3)C(=O)[C@@H]12
InChIKey: BSPPZJZWKVYWNH-DJPFJPOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.9, ALogP 5.54, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-NRFANRHFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): Cc1cc(OCc2cccnc2C)cc(C)c1-c1ccnc(N2CCNCC2)c1
InChIKey: CGFWOLIXFCZMJE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.52, ALogP 4.06, HBA 5, HBD 1, PSA 50.28, QED 0.71
Compound (SMILES): CC(C)c1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1
InChIKey: KBBXIKHYTHZAOA-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.82, ALogP 3.18, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CCc1cnc(N2CCC(n3nnc4cc(-c5ccc(S(C)(=O)=O)cc5F)ncc43)CC2)nc1
InChIKey: JICRDTKISVRHPA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.56, ALogP 3.23, HBA 9, HBD 0, PSA 106.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: GUVJIEJANBGXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.49, ALogP 3.91, HBA 5, HBD 2, PSA 101.73, QED 0.29
Compound (SMILES): O=S(=O)(c1ccccc1)n1nnc2ccccc21
InChIKey: ZMGFTNXUMSRNMD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 50890 nM (pChEMBL 4.289999961853027)
Descriptors: MW 259.29, ALogP 1.67, HBA 5, HBD 0, PSA 64.85, QED 0.7
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCCCc1ccccc1
InChIKey: DIRPIGQAUTXKSB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.49, ALogP 4.53, HBA 4, HBD 2, PSA 63.83, QED 0.63
Compound (SMILES): N#Cc1cnn(-c2cccc3ncnn23)c1
InChIKey: SJWDUYIGNXQUGF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.2, ALogP 0.79, HBA 6, HBD 0, PSA 71.8, QED 0.59
Compound (SMILES): CSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: GNJFUEMVZYQNNS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 333.42, ALogP 3.99, HBA 5, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(Cl)c1)CCCC3
InChIKey: LMSYKVRXMIQBGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.96, ALogP 5.69, HBA 5, HBD 1, PSA 74.44, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)CCP(=O)(O)O)cc1
InChIKey: AAEVPRISMKXZKU-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membranes
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 355.46, ALogP 4.42, HBA 2, HBD 3, PSA 83.55, QED 0.36
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1ccc(-c2cnccc2OCC2CCNCC2)cc1
InChIKey: QWJXDTZLISNOEH-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.54, ALogP 3.93, HBA 5, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: SZFUWLHTOXSEDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.99, ALogP 4.81, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): COc1ccc(-c2c(-c3nc(CO)c4c(=O)[nH]c(C)nn34)c(C)nn2C)cn1
InChIKey: GQCSUCWXXRCUOT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 381.4, ALogP 1, HBA 9, HBD 2, PSA 123.22, QED 0.54
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O
InChIKey: SQXBUEPZSJJBJQ-LJAQVGFWSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 523.63, ALogP 5.3, HBA 5, HBD 3, PSA 100.55, QED 0.19
Compound (SMILES): CN(C)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: UXOMSAHRIKVYBU-XMMPIXPASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 573.65, ALogP 3.62, HBA 7, HBD 3, PSA 129.31, QED 0.32
Compound (SMILES): CCCCCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: CYHFGOSETHMYKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 420.51, ALogP 3.84, HBA 7, HBD 0, PSA 70.53, QED 0.39
Compound (SMILES): CN(CCCc1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: FMBHIPACEYYGGT-UHFFFAOYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.52, ALogP 5.74, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(Cl)cc3)n[nH]c2c1
InChIKey: OPLSBZPFTJOKSC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 311.69, ALogP 4.98, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): O=C(CCCc1ccc(N(CCCl)CCCl)cc1)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: INSVENRUEYGAHA-FIBJEGPVSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1-mediated [14C]glucose uptake in human erythrocytes
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 466.36, ALogP 0.64, HBA 8, HBD 4, PSA 119.69, QED 0.28
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: ZDVZEEBBIZFFGQ-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 304.3, ALogP -0.08, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](C(O)C(F)(F)F)[C@@]1(C)C[C@H]2OCOC
InChIKey: HZFPKUDEQJLYEZ-KUYYFDHPSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 626.71, ALogP 3.76, HBA 10, HBD 2, PSA 114.3, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@H](C)O)[C@H](C)O
InChIKey: ULAKERYXMRHXJF-UWMDBXGGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1809.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YLONTTYHYCKRHF-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1182.4
Compound (SMILES): COc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: VPYJTIKECFSHKZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 286.25, ALogP 2.88, HBA 7, HBD 1, PSA 103.32, QED 0.58
Compound (SMILES): O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: KISLLAVVUQSKFA-KXBFYZLASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 527.48, ALogP 3.11, HBA 6, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc(OC)c1O
InChIKey: QQEHSTCDODGLOS-MHWRWJLKSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 468.53, ALogP 3.57, HBA 8, HBD 2, PSA 88.85, QED 0.49
Compound (SMILES): COC1=CC(=O)C(OC)=C(CCCCCCCCO)C1=O
InChIKey: JBAUQJQLOOLFDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 296.36, ALogP 2.29, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(CC)c4)nc32)C1
InChIKey: ZKBLPJNOVMNTPS-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 616.74, ALogP 4.64, HBA 8, HBD 1, PSA 97.38, QED 0.39
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3cc(C)cc(C)c3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: GJKGNJQRZAAJGA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.59, ALogP 7.23, HBA 5, HBD 0, PSA 74.37, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn4c5c(cccc35)CCC4)ncn2)c(OC)cc1N(C)CCN(C)C
InChIKey: FYFGRFZDRZIZHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 525.66, ALogP 4.92, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): N#Cc1c(-c2cccc3ccccc23)cc(-c2ccc3ccccc3c2)nc1N
InChIKey: KEDFCHGIPIKTQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 measured after 5 mins by ELISA relative to control
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 371.44, ALogP 6.18, HBA 3, HBD 1, PSA 62.7, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(n2ncnn2)=NC1c1ccc(F)cc1Br
InChIKey: ZYULOYBBDKAWEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.32, ALogP 1.27, HBA 10, HBD 1, PSA 106.76, QED 0.62
Compound (SMILES): CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1.Cl
InChIKey: JOIFZCSCZYFMFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.34, QED 0.75
Compound (SMILES): N=C(N)N1CCC(CC2C3CC4CC(C3)CC2C4)CC1
InChIKey: WNXNWZNVPTVZTM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 275.44, ALogP 3.05, HBA 1, HBD 2, PSA 53.11, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)cc1
InChIKey: VEBPNWGXHTZMDK-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 382.51, ALogP 2.7, HBA 7, HBD 1, PSA 76.13, QED 0.65
Compound (SMILES): CC(O)c1cc(-c2nn(C(C)C)c3ncnc(N)c23)no1
InChIKey: ITFXSJIKNXDVJJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using poly (Glu,Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 288.31, ALogP 1.7, HBA 8, HBD 2, PSA 115.88, QED 0.75
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1O
InChIKey: BWJJVVGIPCKJAC-UGNHXKFCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 478.55, ALogP 3.01, HBA 8, HBD 4, PSA 132.97, QED 0.29
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
InChIKey: QNVXTRRKWGDVAN-RQSWOZRGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.47, ALogP 2.44, HBA 8, HBD 3, PSA 100.63, QED 0.5
Compound (SMILES): CN(C/C=C/c1cccs1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: DKVIGHBBDLNCER-LKZNWTOYSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.44, ALogP 4.22, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: YHIGPAIFBVOPKV-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 640.57, ALogP 5.6, HBA 8, HBD 1, PSA 103.37, QED 0.3
Compound (SMILES): COc1ccc2c(c1)[C@H](NC(=O)C1(c3ccc4c(c3)OC(F)(F)O4)CC1)C[C@H](c1cccc(C(=O)O)c1)O2
InChIKey: SRKHILYHEMRDJV-NFBKMPQASA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed as increase in chloride ion current across apical membrane measured 18 to 24 hrs post compound treatment on basolateral side of cells in presence of channel potentiator GLPG1837 by trans-epithelial current clamp method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 523.49, ALogP 5.13, HBA 6, HBD 2, PSA 103.32, QED 0.46
Compound (SMILES): CCC(CC)c1ccc(Cl)c2nc(Oc3c(C)cc(C#N)cc3Cl)n(C)c12
InChIKey: PBIMCDREYAOMPJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.33, ALogP 6.76, HBA 4, HBD 0, PSA 50.84, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(c1)CCCN2
InChIKey: LLTXIVYBCVSFHB-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.5, ALogP 4.63, HBA 5, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): CNCc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: KPIIQHAWMJLTET-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 318.38, ALogP 2.99, HBA 5, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): COC(=O)c1c[nH]c2ncc(-c3ccsc3)cc12
InChIKey: PIMIILLDSWQAOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 258.3, ALogP 3.08, HBA 4, HBD 1, PSA 54.98, QED 0.72
Compound (SMILES): N#Cc1c(Cl)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: BOWUSYAEJXVADO-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.31, ALogP 3.22, HBA 9, HBD 3, PSA 151.19, QED 0.38
Compound (SMILES): S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(c2ccccc2Cl)CC1
InChIKey: GDDSZELFQUOACP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 444.94, ALogP 4.08, HBA 8, HBD 0, PSA 55.9, QED 0.56
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1
InChIKey: FJPXGDSQJNAKFW-HSZRJFAPSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.52, ALogP 2.85, HBA 10, HBD 2, PSA 141.66, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1)NO
InChIKey: LXCLGXFJSUMMJY-ZRDIBKRKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 486.5, ALogP 3.14, HBA 5, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
InChIKey: HMUHOLRNDPUUGF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 582.52, ALogP 6.03, HBA 7, HBD 3, PSA 87.75, QED 0.22
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(Cl)c1
InChIKey: OEBMPHNDLCHINH-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 464.91, ALogP 4.74, HBA 4, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
InChIKey: LNHAFDOZWRDZLA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 429.57, ALogP 4.16, HBA 5, HBD 1, PSA 58.97, QED 0.48
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: UYUKISOVYXRJSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 560.65, ALogP 4.89, HBA 8, HBD 1, PSA 99.47, QED 0.22
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: SMADMNDZGGGIER-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.45, ALogP 5.44, HBA 4, HBD 3, PSA 113.37, QED 0.35
Compound (SMILES): CC(C)=CCC/C(C)=C\CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CCBVEPMIHPMOLM-PLRJFHNKSA-J
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of recombinant rat GGTase1 expressed in Escherichia coli using GGDP as substrate measured after 2 hrs by dansyl-GCVLS dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.24
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: DHUXPQFVWPBKMT-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.44, ALogP 2.79, HBA 7, HBD 1, PSA 90.52, QED 0.53