lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=NC=C(c2ccc(Cl)c(Cl)c2)CN1
InChIKey: QFQZUVFYUMXZOI-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-43RFa from human QRFP receptor expressed in CHO cell membrane by TopCount scintillation counter method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 242.11, ALogP 2.25, HBA 3, HBD 2, PSA 50.41, QED 0.79
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)N1CCCCC1
InChIKey: GZJGEXMJBMQREH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Galpha15 assessed as inhibition of acetylcholine-induced calcium mobilization relative to acetylcholine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.37, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5N)ccc4cn3)ccn2)CC1
InChIKey: CEJBFXOACQLATB-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: The screening assay for Wnt activity is described as follows. Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with a DMEM medium containing 1% fetal bovine serum, and 1% Penicillin-Streptomycin and incubated for 36 to 48 hours at 37° C. and 5% CO2. Following incubation, 15 μl of BriteLite Plus luminescence reagent (Perkin Elmer) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. responsevariable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.53, ALogP 2.62, HBA 8, HBD 2, PSA 105.2, QED 0.5
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: NKIQDONKAOALDB-AOYIWLRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.56, ALogP 1.37, HBA 7, HBD 4, PSA 117.28, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIKey: JKZZCHSVFXZBAI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of ATP
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 505.5, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.35
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: MEUUMBPFQFBEEL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 482.72, ALogP 5.64, HBA 5, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: XXOMDNKNONGBRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 526.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 572.65, ALogP 1.94, HBA 10, HBD 4, PSA 179.5, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)c1ccc(NN)nc1
InChIKey: IQUZJJXEDANMJD-VJBWXMMDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 642.71, ALogP -0.15, HBA 10, HBD 9, PSA 253.97, QED 0.04
Compound (SMILES): COc1ccc2[nH]cc(CCc3nn(CC4CCC4)c(=O)o3)c2c1
InChIKey: FUMDPKVVUNFCGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-Lipoxygenase using H2DCFDA as substrate preincubated for 5 mins and measured by Spectrophotometric assay
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 327.38, ALogP 2.91, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-YDEISMOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: IDZXROKRAQBADP-INIZCTEOSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 1.01, HBA 9, HBD 4, PSA 128.01, QED 0.55
Compound (SMILES): CC(C)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: RQIIIUOZLYSBOY-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of tracer red binding to human ERG expressed in HEK293 cell membranes measured after 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 418.97, ALogP 2.98, HBA 6, HBD 2, PSA 83.3, QED 0.78
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: XAXWAUYMIPGHTD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 559.87, ALogP 7.09, HBA 5, HBD 2, PSA 92.47, QED 0.2
Compound (SMILES): N#Cc1c(N)ncnc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: WIEUUYBTVBTYNN-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.94, ALogP 4.01, HBA 8, HBD 1, PSA 113.72, QED 0.48
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: IRWRYXRUGOOALO-MZJWZYIUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow carbon dioxide hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 571.11, ALogP 5.45, HBA 11, HBD 2, PSA 127.05, QED 0.19
Compound (SMILES): Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: SITNTKTWRALOFE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of N-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.33, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UCOANIAEMBZDQE-GLEMDPEOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.0309 nM (pChEMBL 10.510000228881836)
Descriptors: MW 1108.7
Compound (SMILES): C[C@H](CN1C[C@@H](C)O[C@@H](C)C1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: FPWSKINOJYCEJK-BHIFYINESA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant full-length human VPS34 incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 548.71, ALogP 5.08, HBA 8, HBD 0, PSA 64.38, QED 0.33
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RNDOXYPXMIYXSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.43, ALogP 4.99, HBA 6, HBD 2, PSA 105.62, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1[C@@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: SVMKVGLWWWVHNE-RUZDIDTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 417.47, ALogP 5.02, HBA 6, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GJFLVESIDOAAJH-MREPYCEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 1098.28
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PCEMPIMHMWVATP-OONSMZQZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta6 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 835.98, ALogP 1.7, HBA 9, HBD 9, PSA 282.08, QED 0.06
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2sc(CN3CCC4(C=Cc5ccccc54)CC3)nc2C)cc1
InChIKey: IBBXYPXDPQQROL-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin expressed in human U2OS cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.68, ALogP 6.17, HBA 5, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1
InChIKey: QQRFMJJLLFBVLU-NQUVTRGKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length His-tagged Mcl1 (unknown origin) preincubated for 30 min followed by 5-FAM Bid-BH3 addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.69, ALogP 4.53, HBA 11, HBD 4, PSA 161.27, QED 0.14
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KQQPMJPLUTYQMW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.28, ALogP 0.55, HBA 4, HBD 3, PSA 112.73, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(C)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: CHLFFSKXUJQLQO-VQHVLOKHSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR beta by Z-LYTE or ADP-Glo assay
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 473.61, ALogP 3.75, HBA 7, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCC(NCCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JZQOJABCZMOQTR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 470.6, ALogP 6.18, HBA 3, HBD 1, PSA 15.27, QED 0.38
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZXZHTJNNFHZERH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 446.94, ALogP 1.86, HBA 5, HBD 4, PSA 147.46, QED 0.51
Compound (SMILES): Cc1c(N2CCC3(CC2)Cc2ncccc2[C@@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIKey: PUAFKERZWLWHED-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Antagonist activity at SHP2 in human KYSE520 cells assessed as inhibition of ERK1/2 phosphorylation incubated for 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.4, ALogP 4.39, HBA 6, HBD 1, PSA 77.04, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: HSJMNXXZYVFSJQ-HVRNLMOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 734.86, ALogP 1.04, HBA 7, HBD 8, PSA 241.28, QED 0.05
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: QOMGQLZYIUPQLG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 553.53, ALogP 6.36, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LROWEQWLRCXFQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 432.91, ALogP 1.55, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCCCCCCC(=O)NO)cc12
InChIKey: OEMGJZQIDXYGFV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 606.7, ALogP 5.49, HBA 7, HBD 5, PSA 145.68, QED 0.08
Compound (SMILES): COc1ccc(C(C)C)c2c1C(=O)C(O)(O)C2=O
InChIKey: PXHQIRFPVXVSCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 250.25, ALogP 0.88, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIKey: OTTOCUYGSZUQOI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.44, ALogP 2.58, HBA 7, HBD 2, PSA 101.6, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: RXCJZPBISMXQDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 647.07, ALogP 5.33, HBA 11, HBD 4, PSA 165.41, QED 0.07
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@H]1N2C
InChIKey: FFAIVCGLKMKWII-FQEVSTJZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A catalytic domain (679 to 1087 residues) (unknown origin) using 3H-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3C(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: PVYMEWFIIZLAAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.6, ALogP 5.53, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: CIUGVTHIGIBJMT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A using RRRFRPASPLRGPP substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.39, ALogP 5.08, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): CNc1nnc(CCc2c[nH]c3ccc(OC)cc23)o1
InChIKey: BQFCFEKFFSVPDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-Lipoxygenase using H2DCFDA as substrate preincubated for 5 mins and measured by Spectrophotometric assay
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 272.31, ALogP 2.39, HBA 5, HBD 2, PSA 75.97, QED 0.75
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(=O)O
InChIKey: COWAOBZJUFXZPY-QUCCMNQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.58, ALogP 0.85, HBA 9, HBD 7, PSA 205, QED 0.07
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1Cl
InChIKey: LFJKGEYLBWLFPM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin expressed in human U2OS cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 488.03, ALogP 6.5, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: TZFKQPVOFBQHAZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2 adrenergic receptor (unknown origin)
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 425.5, ALogP 4.96, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: TXXMJHUJXUWXNR-XOJVSUSESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 1092.25
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIKey: YGDJSUJAJDJUHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 471.44, ALogP 5.73, HBA 6, HBD 2, PSA 105.62, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: QYNJVRUBTKSLBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 540.94, ALogP 3.75, HBA 10, HBD 4, PSA 156.18, QED 0.13
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HXBRBOYWXDLHDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 3655.95 nM (pChEMBL 5.440000057220459)
Descriptors: MW 596.69, ALogP 5.86, HBA 6, HBD 3, PSA 115.88, QED 0.2
Compound (SMILES): C/C(=N\NC(N)=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AODKDQVAHNORKL-VIZOYTHASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 4218 nM (pChEMBL 5.380000114440918)
Descriptors: MW 337.37, ALogP -0.38, HBA 7, HBD 3, PSA 158.35, QED 0.51
Compound (SMILES): OCCC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: BRGBSNFNWHEGOM-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human MOR expressed in U2OS cells co-expressing beta-arrestin2 EFC assessed as beta-arrestin2 EFC recruitment by Tango assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.54, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
InChIKey: CBHNKMDPARMMCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.55, ALogP 5.29, HBA 6, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): COc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: VILQHBIGBISKQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.42, ALogP 2.02, HBA 9, HBD 2, PSA 119.15, QED 0.63
Compound (SMILES): CN1CCc2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: BCMNXZCLONGCPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appropriate amount of buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer was added to give 50 ml of membrane suspension, which was reserved for future use. (2) 100 μL of membrane preparation and 100 μL of buffer were added into each reaction tube. (3) 100 μL of buffer was added into the total binding tube (TB), 100 μL of 5-HT (final concentration 10-5M) was added into the nonspecific binding tube (NB), 100 μL of the test compound (final concentration 10-5M) was added into the specific binding tube (SB) of each test compound. (4) 10 μL of radioactive ligand 3H-8-OH-DPAT was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample). (5) Each reaction tube was incubated at 37° C. for 10 min; after the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and sufficiently washed with ice-chilled assay buffer. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation cocktail was added and blended.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 453.51, ALogP 3.21, HBA 6, HBD 1, PSA 79.04, QED 0.62
Compound (SMILES): O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: GBMRIVDGHPQYSU-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 30 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 640.59, ALogP 4.62, HBA 7, HBD 2, PSA 141, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)[C@H]2SCCNC2=O)cc1
InChIKey: DEOSIXNYAKFGJK-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 266.32, ALogP 0.87, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-LLNQJMKISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: SUYRLPGKCVVVEL-SSNHPIBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 753.91, ALogP 0.34, HBA 7, HBD 10, PSA 274.5, QED 0.05
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2F)c1Cl
InChIKey: FMCLDFJJIAZKCA-DGCLKSJQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-AVPDZUQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: LCYONGDAANJLPY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 448.93, ALogP 5.96, HBA 5, HBD 1, PSA 68.29, QED 0.37
Compound (SMILES): N#Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)N2
InChIKey: LLVGRQUDHSCNNV-ODLFYWEKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R/T790M mutant GGMEDIYFEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.84, HBA 4, HBD 2, PSA 81.99, QED 0.55
Compound (SMILES): CCCCCn1cc(-c2ccccc2OCc2ccccc2)nc1N.Cl
InChIKey: BXTXRTYCGTUURB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as assessed as inhibition of imidazoquinoline-induced NF-kappaB activation by quanti-blue SEAP reporter gene based spectrophotometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.45, ALogP 4.9, HBA 4, HBD 1, PSA 53.07, QED 0.6
Compound (SMILES): CCN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(OC)cccc5n4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: OTASYYGEHSXRJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 549.6, ALogP 6.4, HBA 6, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ncc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: QBQDRXNVVTZECL-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin expressed in human U2OS cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.65, ALogP 5.86, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cnn(CCN5CCOCC5)c4)nc23)cc1
InChIKey: KYWPMQJAUGPHCO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A using RRRFRPASPLRGPP substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 430.55, ALogP 4.99, HBA 6, HBD 0, PSA 56.32, QED 0.45
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(-c3cccc4ccccc34)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VPORMYBONMHESW-YJLRWSCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1150.36
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: FGELSDGMZMOQHT-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins under thiol free condition by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.54, ALogP 2.48, HBA 7, HBD 2, PSA 121.36, QED 0.54
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: NKIQDONKAOALDB-AOYIWLRISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 445.56, ALogP 1.37, HBA 7, HBD 4, PSA 117.28, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12
InChIKey: JKZZCHSVFXZBAI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) in presence of ATP
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 505.5, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.35
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: MEUUMBPFQFBEEL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 482.72, ALogP 5.64, HBA 5, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: XXOMDNKNONGBRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 572.65, ALogP 1.94, HBA 10, HBD 4, PSA 179.5, QED 0.18
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-YDEISMOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: IDZXROKRAQBADP-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 1.01, HBA 9, HBD 4, PSA 128.01, QED 0.55
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: XAXWAUYMIPGHTD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HEPTP (unknown origin)
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 559.87, ALogP 7.09, HBA 5, HBD 2, PSA 92.47, QED 0.2
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: IRWRYXRUGOOALO-MZJWZYIUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow carbon dioxide hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 571.11, ALogP 5.45, HBA 11, HBD 2, PSA 127.05, QED 0.19
Compound (SMILES): Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: SITNTKTWRALOFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.33, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UCOANIAEMBZDQE-GLEMDPEOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 1108.7
Compound (SMILES): C[C@H](CN1C[C@@H](C)O[C@@H](C)C1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: FPWSKINOJYCEJK-BHIFYINESA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK isolated from human HeLa cells assessed as reduction in p53 Ser15 phosphorylation by HTRF assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.71, ALogP 5.08, HBA 8, HBD 0, PSA 64.38, QED 0.33
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GJFLVESIDOAAJH-MREPYCEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 1098.28
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PCEMPIMHMWVATP-OONSMZQZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of alphavbeta8 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 6832 nM (pChEMBL 5.170000076293945)
Descriptors: MW 835.98, ALogP 1.7, HBA 9, HBD 9, PSA 282.08, QED 0.06
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2sc(CN3CCC4(C=Cc5ccccc54)CC3)nc2C)cc1
InChIKey: IBBXYPXDPQQROL-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in inositol phosphate accumulation in presence of terbium cryptate-labeled anti IP1/d2-labelled IP1 measured after 120 mins by HTRF assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.68, ALogP 6.17, HBA 5, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc(-c3csc(N4N=C(c5ccccc5)/C(=N/Nc5nccs5)C4=O)n3)cc2)cc1
InChIKey: QQRFMJJLLFBVLU-NQUVTRGKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length His-tagged Bcl2 (unknown origin) preincubated for 30 min followed by 5-FAM Bid-BH3 addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.69, ALogP 4.53, HBA 11, HBD 4, PSA 161.27, QED 0.14
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KQQPMJPLUTYQMW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.28, ALogP 0.55, HBA 4, HBD 3, PSA 112.73, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(C)CC2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: CHLFFSKXUJQLQO-VQHVLOKHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA by Z-LYTE or ADP-Glo assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 473.61, ALogP 3.75, HBA 7, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCC(NCCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JZQOJABCZMOQTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 470.6, ALogP 6.18, HBA 3, HBD 1, PSA 15.27, QED 0.38
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZXZHTJNNFHZERH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 446.94, ALogP 1.86, HBA 5, HBD 4, PSA 147.46, QED 0.51
Compound (SMILES): Cc1c(N2CCC3(CC2)Cc2ncccc2[C@@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIKey: PUAFKERZWLWHED-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Antagonist activity at recombinant human N-terminal His6-tagged full length SHP2 expressed in Escherichia coli using DiFMUP as substrate measured after 60 mins in presence of IRS1-2pY peptide by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.4, ALogP 4.39, HBA 6, HBD 1, PSA 77.04, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: HSJMNXXZYVFSJQ-HVRNLMOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 734.86, ALogP 1.04, HBA 7, HBD 8, PSA 241.28, QED 0.05
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: QOMGQLZYIUPQLG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 553.53, ALogP 6.36, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LROWEQWLRCXFQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.91, ALogP 1.55, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCCCCCCC(=O)NO)cc12
InChIKey: OEMGJZQIDXYGFV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.7, ALogP 5.49, HBA 7, HBD 5, PSA 145.68, QED 0.08
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIKey: OTTOCUYGSZUQOI-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human OATP1B1
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.44, ALogP 2.58, HBA 7, HBD 2, PSA 101.6, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: RXCJZPBISMXQDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R (unknown origin) by mobility shift assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 647.07, ALogP 5.33, HBA 11, HBD 4, PSA 165.41, QED 0.07
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@H]1N2C
InChIKey: FFAIVCGLKMKWII-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) using [3H]cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3C(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: PVYMEWFIIZLAAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.6, ALogP 5.53, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: CIUGVTHIGIBJMT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length recombinant DYRK1B using RRRFRPASPLRGPP substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.39, ALogP 5.08, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@H](CCNC)c3ccccc3)c1)C2=O
InChIKey: MGGCXTKDCMPNFI-HSZRJFAPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NET: Human norepinephrine transporter (NET) enriched membranes (5 μg) were incubated with 5 nM of radiolabeled [3H]-Nisoxetin in assay buffer containing 50 mM Tris-HCl, 120 mM NaCl, 5 mM KCl, pH 7.4.NSB (non specific binding) was measured by adding 1 μM. After 60 min incubation at 4° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, 0.9% NaCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.58, ALogP 3.73, HBA 7, HBD 2, PSA 82.62, QED 0.5