lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PEPGZWWIGZZCJI-ZHECQJHESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 965.13, ALogP -2.17, HBA 11, HBD 11, PSA 323.37, QED 0.05
Compound (SMILES): Cc1c(O)ccc2c(-c3ccc(N)cc3)cc(=O)oc12
InChIKey: IAYMSIFYZCOODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 267.28, ALogP 3.06, HBA 4, HBD 2, PSA 76.46, QED 0.52
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(CS(C)(=O)=O)nc5)cc4c32)C1
InChIKey: CEZNSWIMSSFNJX-IYBDPMFKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.53, ALogP 2.98, HBA 8, HBD 0, PSA 96.08, QED 0.45
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: CTZOFTNYJRGNGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: WOAWVWOFNRISDY-OAQYLSRUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CN(C)c1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIKey: UJBSYIIMEZYLQG-OQDUGVJASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 6.71, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2ccccc2cn1
InChIKey: OFOOHBCWHFVURK-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.59, ALogP 3.8, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)O
InChIKey: WGPPHZNYJYFKJE-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 514.58, ALogP 2.57, HBA 7, HBD 4, PSA 137.32, QED 0.27
Compound (SMILES): Nc1nc(NCc2cnccn2)nc2sc(-c3ccco3)nc12
InChIKey: NHUDWRIFKGAOEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 325.36, ALogP 2.33, HBA 9, HBD 2, PSA 115.64, QED 0.59
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1
InChIKey: NHWGSOGAHPJZMM-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 506.6, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: XFNUTEQYXZIWFT-MJNVZNKNSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1115.35
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc2O1
InChIKey: HNQAJIBKSKZNTO-HKMNZKMDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 619.97, ALogP 7.37, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CN1CC=C(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)CC1
InChIKey: MJQOOLSCJLQSDB-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) D538G mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 476.64, ALogP 5.61, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2ccccc2n(C)c1=O
InChIKey: JDQOICVJUDEXEQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Binding affinity to full length C-terminal FLAG tagged human SMS2 expressed in HEK293 cells after 120 mins by AS/MS analysis
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 681.67, ALogP 7.41, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3cccc(C#N)c3)nc3ccccc23)c1
InChIKey: JIRDXCUNCYNNBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 379.42, ALogP 4.87, HBA 5, HBD 2, PSA 90.7, QED 0.53
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5F)[nH]c4c3)nc12
InChIKey: NTMFMYRBUMKEOU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.38, ALogP 4.09, HBA 5, HBD 1, PSA 71.76, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCOCC1
InChIKey: SOPBVJMMDDZVHQ-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 540.62, ALogP 3.22, HBA 7, HBD 3, PSA 126.32, QED 0.3
Compound (SMILES): OCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SIHICXDUEJZQEF-QPPBQGQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.59, ALogP 1.88, HBA 6, HBD 3, PSA 63.66, QED 0.66
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: VFOAXTHGCDQHCM-ATAQLJSPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 403.46, ALogP 4.3, HBA 6, HBD 2, PSA 86.02, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: ZMCXMDUWKMWLHV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.41, ALogP 4.91, HBA 6, HBD 2, PSA 110.05, QED 0.36
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: IRGAJRYCAWQYPR-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Reversible-competitive inhibition of human MAO-A using varying levels of tyramine as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 382.46, ALogP 4.23, HBA 6, HBD 1, PSA 49.75, QED 0.53
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4ccc(NC(=O)COc5ccc(C)cc5)cc4)cc3)C[C@@H]2C1
InChIKey: PTYPKHLFYWABFM-HOTQTGMESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 776.28, ALogP 9.56, HBA 7, HBD 3, PSA 148.46, QED 0.08
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1
InChIKey: LCRQPJWEPVZEBE-OAHLLOKOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.4, ALogP 5.95, HBA 4, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): Cc1ccc(COc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: GYHAYDDOOBGCGG-UYRXBGFRSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 364.47, ALogP 4.25, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: FALNSHPCCKELHZ-DEOSSOPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.53, ALogP 4.05, HBA 5, HBD 3, PSA 137.16, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3ncc(F)c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: WLDHKEKIONLLAU-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.51, ALogP 3.1, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccccn3)c2C(F)(F)F)cc1
InChIKey: PPFNNWYGIUACKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 294.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 397.34, ALogP 1.56, HBA 7, HBD 1, PSA 120.83, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1
InChIKey: UAKBXIRICVLFJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 442.52, ALogP 2.78, HBA 7, HBD 2, PSA 121.18, QED 0.58
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ODUOLDJAKWTBDU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in CHO cell membranes assessed as inhibition of OT-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.28, ALogP 2.24, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cc1ncc(-c2sc(NC(=O)CN)nc2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: MTNTVFNKRWFPCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 2.52, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)O
InChIKey: JBOQCANANDNLOB-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: YXNYYDCPDWJEMT-NNZMDNLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.45, ALogP 2.75, HBA 8, HBD 2, PSA 150.3, QED 0.46
Compound (SMILES): C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: BLWUDGFYINREMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 250.18
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)CC[C@H]3[C@H]1C5
InChIKey: AYDJUACVCVNXRY-NXASZBTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]BNtxA from mouse DOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 198.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.47, ALogP 2.25, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SAUXNZWVZKTLFX-AUEPDCJTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.47, ALogP 0.01, HBA 8, HBD 2, PSA 148.46, QED 0.41
Compound (SMILES): Cc1cccc(F)c1Cn1c(C)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c1=O
InChIKey: GWEXYVCUTKXHLP-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8SPZ1
Assay: Displacement of [125I]D-Trp6-LHRH from monkey GnRH receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 685.72, ALogP 4.94, HBA 9, HBD 2, PSA 112.95, QED 0.15
Compound (SMILES): COc1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)c1
InChIKey: ATCSTBKTLBKJCJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 346.39, ALogP 4.39, HBA 5, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells assessed as reduction in VEGFA concentration after 24 hrs by ELISA
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: LAKVEWGOEMZVEF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta2 scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 289.46, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: WNIHUASJDPZNNX-QFIPXVFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: HCJMENULUKECRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): Cc1ccncc1C#CCN.Cl.Cl
InChIKey: IHTLLEUHSRGWGV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: BOIPWYRNMCLWCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]-5-HT from human 5-HT1E receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 405.54, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1nnn2c1-c1ccc(C#N)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: XYJCDALAOYQCIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.8, ALogP 3.93, HBA 5, HBD 0, PSA 57.74, QED 0.68
Compound (SMILES): CCc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: QNOBKLVIDSNQKT-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 202.26, ALogP 2.36, HBA 3, HBD 1, PSA 52.05, QED 0.83
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: JMDOELFZICYMDR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.42, ALogP 4.23, HBA 3, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): C[C@H](CNc1cncc(Cl)n1)N1CCN(c2ccccc2)CC1
InChIKey: BFYYVQSKMOOSPC-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 331.85, ALogP 2.75, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): Cc1c(O)ccc2c(-c3ccccc3Cl)cc(=O)oc12
InChIKey: XQDIURKXLMVHAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 286.71, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCN(C)C)nc5)cc4c32)C1
InChIKey: VURXFHQCPUMSPI-CALCHBBNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.53, ALogP 3.38, HBA 8, HBD 0, PSA 74.41, QED 0.42
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: OIIKNDIDIVAIBV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) expressed in human HeLa cells transfected with empty vector using [3H]AEA as substrate after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.4, ALogP 5.29, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): COc1cccc2cc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NCc3c(C)cccc3C)[C@H]3CCOC3)oc12
InChIKey: ZNVSERMHCCYPMY-JZILQDPNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of DRV-resistant protease V32I/L33F/I54M/I84V mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase reporter gene assay
Measurement: EC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 756.92, ALogP 4.28, HBA 9, HBD 4, PSA 159.44, QED 0.16
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@]21C
InChIKey: BAGIAISUVXSZAB-GAXVQCDJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 561.79, ALogP 5.6, HBA 5, HBD 1, PSA 74.68, QED 0.48
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN)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: FJAZBRDELGQUKD-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1095.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O
InChIKey: AXVHCKACGKXESV-LROUJFHJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 545.64, ALogP 1.09, HBA 6, HBD 5, PSA 167.85, QED 0.28
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1ccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)cc1)C2
InChIKey: WLJQKSQMKGCUEE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 3.99, HBA 8, HBD 3, PSA 97.1, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: KHMZQQYEYPDOBI-FBSWEULCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.63, ALogP 5.49, HBA 6, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3CC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: WJPJUNUPGWKCRW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.68, ALogP 4.59, HBA 8, HBD 1, PSA 75.1, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccc3)cc2)[C@H]1NC(C)=O
InChIKey: JLZZEBCJTSFNQJ-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 38.11 nM (pChEMBL 7.420000076293945)
Descriptors: MW 439.56, ALogP 3.43, HBA 5, HBD 3, PSA 92.59, QED 0.53
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
InChIKey: NQDGCGNKNJWZHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 1215 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 3.5, HBA 4, HBD 0, PSA 20.64, QED 0.54
Compound (SMILES): CN1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
InChIKey: CUYPAJMAKROKHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 1.09, HBA 5, HBD 1, PSA 52.88, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)CCCC3=O)cc1
InChIKey: LJWVCXMFRNTURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 318.36, ALogP 1.39, HBA 6, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): COc1ccc(-c2c(Br)cn(Cc3ccc(F)cc3)c(=O)c2C(=O)NC2CCCCCC2)cc1
InChIKey: MJXAKHLEXLHOOP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using AEA containing [ethanolamine-1-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.43, ALogP 5.93, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIKey: NGTSDQJHZLWEBY-UHFFFAOYSA-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 hydrase assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.14
Compound (SMILES): Cc1cc(N2CCN(c3nc(Nc4cccc(C(F)(F)F)c4)nc(Nc4ccc(F)c(Cl)c4)n3)CC2)n2ncnc2n1
InChIKey: AKHIAHNIELGDSR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 16290 nM (pChEMBL 4.789999961853027)
Descriptors: MW 599.98, ALogP 5.24, HBA 11, HBD 2, PSA 112.29, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccccn2)C(=O)O1
InChIKey: HPLWAVLKHRTVRJ-XYOKQWHBSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.36, ALogP 1.73, HBA 6, HBD 1, PSA 85.72, QED 0.67
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FGJWYXQUVLSPCC-ASFXGQTKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 963.15, ALogP -0.75, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)CCn2nnc(C)c2-3)cn1
InChIKey: JPPYRYLQQXKOPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.9, ALogP 5.43, HBA 5, HBD 0, PSA 46.84, QED 0.45
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: COLNOFWMIQPRKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.32, ALogP 3.25, HBA 4, HBD 2, PSA 88.4, QED 0.77
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc2N1c1ccn(C)n1
InChIKey: KSNXWDGHPBZSBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 482.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 486.56, ALogP 1.12, HBA 10, HBD 3, PSA 145.58, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O
InChIKey: GJFHZVPRFLHEBR-KETROQBRSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64578
Assay: Inhibition of SERCA1 in rat INS-1E cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: IC50 = 28650 nM (pChEMBL 4.539999961853027)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1)NO
InChIKey: VCBHRMLUMWBNCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-Glo assay
Measurement: IC50 = 87090 nM (pChEMBL 4.059999942779541)
Descriptors: MW 409.53, ALogP 3.65, HBA 4, HBD 4, PSA 90.46, QED 0.24
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)CCc3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: HMCLYGPQZCPCFN-NNZMDNLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 474.34, ALogP 3.49, HBA 4, HBD 2, PSA 95.41, QED 0.57
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: DURBCCLYBKKYNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 239.28, ALogP 2.1, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): NC(=O)c1cc2ccc(C3CC3)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: UVPYBWVGHSOTQZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant human sPLA2-2A expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.4, ALogP 3.62, HBA 3, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: PEXKZGDNGWXGSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.54, ALogP 3.51, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc12
InChIKey: VODQJEUBIZNJSP-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CC(C)OC(C)C1)CC2)c1ccccc1
InChIKey: BIANWMVQSDKEQI-KTMFPKCZSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 566.66, ALogP 4.4, HBA 7, HBD 2, PSA 100.21, QED 0.34
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccccc2)c1
InChIKey: VVIGVXDFMPIPRO-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 426.43, ALogP 0.32, HBA 5, HBD 7, PSA 186.5, QED 0.22
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2ccccc2Cl)cs1
InChIKey: ABCKFBCOWDNJJY-CQSZACIVSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 406.94, ALogP 5.1, HBA 4, HBD 1, PSA 70.5, QED 0.69
Compound (SMILES): CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
InChIKey: RWVGQQGBQSJDQV-UHFFFAOYSA-M
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wild type alpha-synuclein (unknown origin) aggregation expressed in Escherichia coli BL21 after 30 days by thioflavin T staining-based spectrofluorimetric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 832.06, ALogP 9.31, HBA 8, HBD 2, PSA 139.08, QED 0.08
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: XNGHBUQDOIUWGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 525.63, ALogP 2.62, HBA 9, HBD 1, PSA 106.12, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cc(N3CCNCC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: ZGCSJHMBKCQCMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.58, ALogP 2.58, HBA 9, HBD 4, PSA 119.48, QED 0.41
Compound (SMILES): CCOc1ccc(F)c(-c2ccc3cn[nH]c3c2)c1F
InChIKey: XMTPBQCJONJPGD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.27, ALogP 3.91, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc21
InChIKey: UFRZVYHVFUXUEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type BRAF (unknown origin)
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.83, ALogP 6.08, HBA 5, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): COC[C@@H](C)N1CCN(c2cccc(F)c2C#N)CC1
InChIKey: BUEUBNYHEYHBIX-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 6912 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.34, ALogP 1.85, HBA 4, HBD 0, PSA 39.5, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1
InChIKey: QMPAKLUOYZNDSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 440.55, ALogP 4.27, HBA 6, HBD 1, PSA 96.26, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): Nc1oncc1-c1ccsc1
InChIKey: NNGYEKLBWXPUMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 166.2, ALogP 1.99, HBA 4, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 bromodomain 1 (K71 to N194 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): N#Cc1cc(F)cc(-n2ccc(OCCOc3ccccc3)cc2=O)c1
InChIKey: XFDRCCHLECSPLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.35, ALogP 3.31, HBA 5, HBD 0, PSA 64.25, QED 0.64
Compound (SMILES): COCCOc1cc2ncc(-c3cc(N)nc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: DCAJEEHUEYUYHB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: G3V783
Assay: Inhibition of RIPK2 in rat whole blood assessed as reduction in MDP-stimulated TNFalpha secretion measured after 5 hrs
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.94, ALogP 3.23, HBA 8, HBD 1, PSA 108.81, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: LRAVCRYIDZOXGD-YACSFGTRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D in human MDA-MB-231 cell lysates using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 30 secs interval for 30 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 959.2, ALogP 0.54, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(-c3cc(F)cc(Cl)c3)o2)no1
InChIKey: IPJGFFHOIFJUQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced IL-8 RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.74, ALogP 4.48, HBA 5, HBD 0, PSA 64.95, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1
InChIKey: GHRMMFDRXQYJON-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 602.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 522.1, ALogP 5.01, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: OZSRLNZYSOUOCT-INIZCTEOSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.96, ALogP 5.69, HBA 5, HBD 1, PSA 63.05, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)nn2)cc1
InChIKey: LYKJQWAEPRUUEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.8, ALogP 1.8, HBA 6, HBD 1, PSA 107.94, QED 0.71
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: NEADTIRNSNHZOL-DHDCSXOGSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.88, ALogP 4.41, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cn1
InChIKey: NYWGKQVIROBAQG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.42, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.58