lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NS(C)(=O)=O)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: NNDQLYPXFXEZKL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.67, ALogP 2.99, HBA 8, HBD 1, PSA 97.94, QED 0.58
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5ccc(C)cc5)c(=O)cc4C)cc3)c2cc1OC
InChIKey: RHGFVWDZWMEFNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to JNK2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 522.56, ALogP 5.46, HBA 8, HBD 1, PSA 104.57, QED 0.3
Compound (SMILES): O=C(O)C[S+]([O-])c1ccc(OCc2cccc(-c3ccncc3Cl)c2)cc1
InChIKey: IKYGHWSFMWWJPB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.87, ALogP 4.17, HBA 4, HBD 1, PSA 82.48, QED 0.6
Compound (SMILES): CCc1cc(-c2ccncc2)cc(CC)c1Nc1cccc(CN(CC)CC)c1C(=O)O
InChIKey: CVVDWCHKHSJWFK-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 431.58, ALogP 6.16, HBA 4, HBD 2, PSA 65.46, QED 0.4
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: VCZLGYASLUPTQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.37, ALogP 2.56, HBA 5, HBD 2, PSA 107.33, QED 0.59
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@@H](O)C2)s1
InChIKey: IAMXFFBJSAFZRT-ZIAGYGMSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.53, ALogP 3.69, HBA 9, HBD 2, PSA 119.35, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: BKAUZZPCYMWECJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.49, ALogP 1.5, HBA 4, HBD 2, PSA 109.57, QED 0.79
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C2)CC1
InChIKey: BORJZCDAUJWRDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro Kinase Detection: Kinases BTK wt (Carna, Cat. No 08-180) and BTK C481S (Carna, Cat. No 08-547) were prepared into a 2.5× kinase solution, and the substrates FAM-P2 (GL Biochem, Cat. No. 112394) and ATP ((Sigma, Cat. No. A7699-4G) were prepared into a 2.5× substrate solution, respectively. 5 μL of the compounds at different concentrations were added to a 384-well plate, and 10 μL of 2.5× kinase solution was added, the cultures were incubated at room temperature for 10 minutes. 10 μL of 2.5× substrate solution was added, and the mixture was incubated at 28° C. for an appropriate period of time. The reaction was stopped by adding 30 μL of stop solution, and the detection was carried out using Caliper EZ reader2 instrument. The IC50 value was calculated using XLFit excel add-in version 5.4.0.8 software.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 752.84, ALogP 3.48, HBA 13, HBD 2, PSA 172.12, QED 0.22
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2c(C)nn(C)c2C)c(F)c(-c2ccnc3nc[nH]c23)c1
InChIKey: JCBNAZOGLPPVML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.52, ALogP 3.93, HBA 6, HBD 2, PSA 105.56, QED 0.47
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)c4ccc(CN5CCOCC5)cc4)cc(C(=O)O)cc3s2)cc1Cl
InChIKey: AETLUCPUGAAALG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 555.06, ALogP 5.51, HBA 7, HBD 3, PSA 116.78, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: YKAWDEHFCQNJSK-CRNKYVSFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [I125] NDP-alpha-MSH from human MC1R stably overexpressing in HEK293 cells in presence of [I125] labeled NDP-alpha-MSH treated for 40 mins measured by microbeta 2 microplate counter analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 697.8, ALogP -0.23, HBA 7, HBD 10, PSA 251.87, QED 0.05
Compound (SMILES): CCCSc1nc(Oc2ccc(CN[C@@H]3C[C@H]3c3ccccc3)c(F)c2)c2nnn(Cc3ccccc3)c2n1
InChIKey: VEXJOWCNERPTIL-AZGAKELHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 540.67, ALogP 6.35, HBA 8, HBD 1, PSA 77.75, QED 0.15
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCN(C)CC5=O)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: VQOZGTLRERPTED-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 516.69, ALogP 3.21, HBA 8, HBD 0, PSA 75.32, QED 0.53
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)C([2H])([2H])c1nn(C)nc1-2
InChIKey: RAGWFCJNLPTZOE-JIZANVDTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 432.49, ALogP 2.91, HBA 9, HBD 2, PSA 117.93, QED 0.57
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C)n1
InChIKey: LLYRJVQDZYKVCX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.45, ALogP 1.86, HBA 7, HBD 1, PSA 98.58, QED 0.69
Compound (SMILES): COCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: DKPADRACEDAILH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.58, ALogP 5.42, HBA 8, HBD 2, PSA 132.95, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)ccc1Cl
InChIKey: NIYGRTUCJXAUEL-VGYBTVITSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 637.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 551.86
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: RTFYBTTUWIIJAS-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 616.08, ALogP 6.93, HBA 5, HBD 4, PSA 99.69, QED 0.24
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(C[C@H](C)O)c3ccc(cc13)Nc1nccc-2n1
InChIKey: HIVJCKFWQOCILO-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 505.58, ALogP 1.64, HBA 11, HBD 3, PSA 135.25, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(F)c(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIKey: QKCUIGJDSLTQLK-CYBMUJFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 420.84, ALogP 3.58, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccc(F)cc1O
InChIKey: DCKKJYAHNGXCGB-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.21, ALogP 5.88, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2cccc(OCCCCCCNC(=O)c3ccc(-c4c5ccc(N(C)C)cc5[o+]c5cc(N(C)C)ccc45)c(C(=O)[O-])c3)c2)nc2ncnn12
InChIKey: NOOXYUMTAUJKMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 921.5, ALogP 9.56, HBA 12, HBD 2, PSA 160.58, QED 0.04
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: ZEQWQZHTMIZVQS-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.49, ALogP 5.7, HBA 5, HBD 2, PSA 96.55, QED 0.3
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: RLVQMIFZROVBAO-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 500.59, ALogP 2.96, HBA 10, HBD 1, PSA 107.8, QED 0.38
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)NCc2ccccc2)c1
InChIKey: ZCABCFKVVOOFKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.81, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(Cl)c(Cl)c1
InChIKey: TXTQVIQMFSYTPJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 602.48, ALogP 4.54, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cnc(N3CC[C@H](O)C3)nc2)CC1
InChIKey: BOEVONAENDKKBW-WVMJFEGXSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.46, ALogP 1.37, HBA 8, HBD 1, PSA 108.33, QED 0.64
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1cncnc1
InChIKey: OUXSVEUIIYHZLW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 245.31, ALogP 1.96, HBA 4, HBD 1, PSA 68.87, QED 0.84
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1cn2ccccc2n1
InChIKey: KLMMZMBZJPCHOK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 334.35, ALogP 3.85, HBA 5, HBD 2, PSA 62.45, QED 0.59
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(F)c(Cl)c1
InChIKey: ULQKHUFRRFOYGH-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 311.71, ALogP 4.13, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): CN(C)CCN1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: TWDLLBGZLWPZIH-NSZIZXLJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 624.89, ALogP 5.39, HBA 5, HBD 2, PSA 71.16, QED 0.39
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)c(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: MLTRCIIGGHIURM-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC(C)C)nc(Cl)nc32)[C@@H]1O
InChIKey: UMABCHJHLUQKLM-PEFNEFTPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 559.96, ALogP 1.09, HBA 11, HBD 5, PSA 189.15, QED 0.14
Compound (SMILES): CC(O)CNC(=O)C1CCN(Cc2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)CC1
InChIKey: ATIGOWXJGDVYIL-DZAOAJEASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 514.69, ALogP 4.41, HBA 4, HBD 4, PSA 93.7, QED 0.43
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(N5C[C@@H]6C[C@H]5CO6)cc4)c3c2)cc1
InChIKey: VLGNZQFGRQDWSZ-UIOOFZCWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.62, ALogP 4.35, HBA 6, HBD 2, PSA 74.66, QED 0.4
Compound (SMILES): COc1cc2oc3c(c2cc1OC)CCN(CC(=O)Nc1ccc(C(=O)NO)cc1)C3
InChIKey: MLOBRTZNHHPMQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 425.44, ALogP 2.57, HBA 7, HBD 3, PSA 113.27, QED 0.41
Compound (SMILES): COc1cc2c(C(=O)N3CCC(C(F)(F)F)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: SFARLCBHIFNXLA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 503.52, ALogP 4.49, HBA 6, HBD 0, PSA 64.01, QED 0.51
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCCCC)c3CN1CC2
InChIKey: SMQYAHMIUKDWPQ-DEOSSOPVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 532.52, ALogP 7.04, HBA 5, HBD 2, PSA 62.16, QED 0.3
Compound (SMILES): CN(C(=O)CSc1nc2nccnc2c(=O)n1CCc1ccccc1)c1nccs1
InChIKey: VUUWDILEDWWRMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.54, ALogP 2.64, HBA 9, HBD 0, PSA 93.87, QED 0.32
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: RVQVGZNOVRVKAT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 514.61, ALogP 4.28, HBA 7, HBD 1, PSA 97.55, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: MWONLFLWDWHANV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.42, ALogP 3.79, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cn1ncc2c(NCC3CCC3F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: UCILVHUYVDCETN-BCLQGDPASA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.45, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CC1=NNC(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: IDRXDTIJYBJAEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 217.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 281.3, ALogP -0.39, HBA 6, HBD 3, PSA 126.01, QED 0.65
Compound (SMILES): C[C@@H](NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)c1ccccc1
InChIKey: RRLNADJLAIHGHD-GOSISDBHSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.52, ALogP 3.12, HBA 7, HBD 2, PSA 92.8, QED 0.4
Compound (SMILES): Oc1cc(N2CCOCC2)ccc1Nc1nc(Oc2cccc3ccccc23)nc2c1ncn2C1CCCCC1
InChIKey: CGLIXVDIJGWTJO-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Positive allosteric modulation of SCTR (unknown origin) overexpressed in CHO cells assessed as potentiation of SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins by Lance cAMP assay
Measurement: EC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.64, ALogP 6.56, HBA 9, HBD 2, PSA 97.56, QED 0.24
Compound (SMILES): CNc1ccc2c(OCCOCCOc3cccc4nc(NC)ccc34)cccc2n1
InChIKey: HBEPYIPCPLVTHU-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.5, ALogP 4.34, HBA 7, HBD 2, PSA 77.53, QED 0.37
Compound (SMILES): CC(C)(CO)C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1
InChIKey: CKVMHUUDLPQAJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 397.93, ALogP 3.76, HBA 7, HBD 2, PSA 76.38, QED 0.78
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN(C)C)n4)cc3OC)nc2N1C1CCCC1
InChIKey: QGLYEWQFIDVIRT-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 506.61, ALogP 3.84, HBA 10, HBD 1, PSA 112.75, QED 0.48
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)CC3)CC2)n1
InChIKey: YCCMDKLTSKSVRQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type human BCR-ABL1 using Tyr2 peptide as substrate incubated for 1 hrs by FRET based Z-LYTE assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1517.55
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2C2CC(C3CCCO3)=NN2c2ccccc2)c1
InChIKey: CLFJCNSOLRVZSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (978 to 1408 residues) (unknown origin) using pEY (4:1) as substrate for 20 min in the presence of ATP by ELISA method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 479.54, ALogP 5.93, HBA 7, HBD 0, PSA 85.79, QED 0.25
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)CNC4=O
InChIKey: ZNUNYZXACHPWBX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 341.37, ALogP 4.21, HBA 2, HBD 3, PSA 69.91, QED 0.43
Compound (SMILES): COc1cccc(Cn2nc(CNCc3ccccc3Oc3ccccc3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: SMZDXNIPRKLOOL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 671.2, ALogP 9.06, HBA 8, HBD 1, PSA 79.66, QED 0.14
Compound (SMILES): CCC(=O)N(CC(C)(C)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: OJDWXROIMIPJMS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 3.43, HBA 4, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(C4CCNCC4)nc4ccccc4c32)c1
InChIKey: ZDEHFLKOUAUOGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 375.9, ALogP 5.36, HBA 3, HBD 1, PSA 29.85, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: WJFVPCFPBPMZCJ-IWQXYIHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1401.75
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIKey: LBPMNHWGWCEKQH-UHFFFAOYSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 234.25, ALogP 1.68, HBA 3, HBD 2, PSA 75.09, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: FPIWBAFNIAIQEL-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 3367.85
Compound (SMILES): CNc1ncc2cc(-c3cc(Cl)ccc3Br)c(=O)n(CCCCN)c2n1
InChIKey: LHZJHTRTELKUDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.74, ALogP 3.66, HBA 6, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3ccc(NCc4cc(F)cc(F)c4)cn23)cc1
InChIKey: JMCSSDLJENEFRD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 365.38, ALogP 4.9, HBA 4, HBD 1, PSA 38.56, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1
InChIKey: PQXWGYIBULKYPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 496.96, ALogP 5.08, HBA 9, HBD 1, PSA 109.56, QED 0.35
Compound (SMILES): O=c1c2ccccc2n(Cc2ccccc2)c2cc(N3CCOCC3)cc(O)c12
InChIKey: NUFNLULPJQCSLC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.45, ALogP 3.75, HBA 5, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1
InChIKey: VZIJIKGCKRDMJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 477.34, ALogP 2.4, HBA 8, HBD 1, PSA 127.13, QED 0.53
Compound (SMILES): CO[C@H](C)c1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: DODPRNWEPDXXDJ-XLAHQKMWSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.62, ALogP 4.95, HBA 5, HBD 1, PSA 77.68, QED 0.45
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(CC(=O)N(C)C)ccc4OC)cc32)c1
InChIKey: CMADEYXERMKKAW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 579.72, ALogP 4.21, HBA 6, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@](C)(O)CC2)s1
InChIKey: ZTTSHOLPAGRQQM-LMRGUYSOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 507.98, ALogP 4.43, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): CN1CCOc2ccccc2[C@@H](CO)Nc2nc(ncc2-c2cn[nH]c2)Nc2ccc(C#N)c(c2)C1
InChIKey: KDXMDHWPRCNYKT-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.55, ALogP 3.45, HBA 9, HBD 4, PSA 135.01, QED 0.34
Compound (SMILES): COc1ccccc1/N=C1\NC(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)S1
InChIKey: GCJVGFJBPVRHGF-PFONDFGASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.38, ALogP 3.05, HBA 5, HBD 2, PSA 79.79, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccccc3OC)nc2C)ccc1OC
InChIKey: MPSAHEPXWMAISQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 4.35, HBA 7, HBD 1, PSA 97.83, QED 0.44
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc2occc2c1
InChIKey: FNUYGCBKRKBFIT-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.35, ALogP 3.95, HBA 4, HBD 3, PSA 99.6, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4CC[C@@H]4C)nc3n2)c(F)c1
InChIKey: BTUBXCJDLCATJL-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 430.47, ALogP 2.05, HBA 7, HBD 2, PSA 117.18, QED 0.64
Compound (SMILES): Fc1ccc(C(CCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: REIOGJSPFKBIMO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 10092.53 nM (pChEMBL 5)
Descriptors: MW 280.35, ALogP 4.31, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): C[C@H](Cc1cc(C(=O)O)co1)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIKey: HECXUVFFBJOEDM-BZFZSXTCSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.68, ALogP 7.12, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)CCc2ccccc2)CCC3)CC1
InChIKey: LQKJLDLVLKZPKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 419.61, ALogP 4.69, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)OCC3c4ccccc4-c4ccccc43)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: YWLREVNTLUJQNL-HHHXNRCGSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin) expressed in HEK293 coexpressing snap-CXCR2-LGBit and beta-arrestin2-SMBit using furimazine as substrate preincubated for 1 hr followed by substrate addition and measured after 5 mins by bioluminescence based NanoBiT assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 634.69, ALogP 5.46, HBA 9, HBD 5, PSA 159, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ROGXQIDHBRIXAD-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 3367.85
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CCC2(CCOCC2)C1
InChIKey: WSHMENLVGFYOGU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.52, ALogP 4.76, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc([N+](=O)[O-])c1
InChIKey: NMAKGRYHVPKWDI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.4, ALogP 4.23, HBA 5, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): CN(C(=O)c1[nH]c(CN)c(Cl)c1Cl)c1nc2c(OCc3ccccc3)cc(C(=O)O)cc2s1
InChIKey: YTBGWJXPCFMGEK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.38, ALogP 4.94, HBA 6, HBD 3, PSA 121.54, QED 0.33
Compound (SMILES): CNc1cc(Nc2cccn(-c3cccnc3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: BAJDVLSQXRMOPJ-WMZOPIPTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.5, ALogP 1.97, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCN3CCOCC3)c2)oc2cc(O)cc(O)c12
InChIKey: WVWWIPYFAZGONL-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 415.4, ALogP 1.99, HBA 9, HBD 4, PSA 132.83, QED 0.49
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(C)=O)C3)CC1
InChIKey: OXGXBTFDNVXKPX-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.51, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1cc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)ccc1Oc1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: YNSKYMSWDUJHTR-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 634.95, ALogP 7.36, HBA 6, HBD 2, PSA 113.45, QED 0.18
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(F)c(F)c2C)s1
InChIKey: WWRUFLFVKWQMSF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.39, ALogP 3.76, HBA 6, HBD 1, PSA 77, QED 0.75
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)nc2)c1
InChIKey: NYNGHMRQJTZNPI-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 12.54 nM (pChEMBL 7.900000095367432)
Descriptors: MW 555.7, ALogP 3.08, HBA 7, HBD 2, PSA 118.06, QED 0.31
Compound (SMILES): CC(=O)N1CC2(CC2)c2ccccc21
InChIKey: FASBJQNSECLHNS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 187.24, ALogP 2.08, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): C[C@H](Oc1cc(NC(=O)C2CC2)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: LDXNHCFYIXSOSZ-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.8, ALogP 5.55, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): CCCCCOc1c(O)cc(Br)c2c1CN1CCc3cc(OCCC)c(O)cc3[C@@H]1C2
InChIKey: MMFWIZULHRZJBU-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.44, ALogP 5.87, HBA 5, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCC(O)CC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: OQLSZBLXFINUFG-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 562.68, ALogP 3.74, HBA 11, HBD 2, PSA 132.98, QED 0.42
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(OC)cc2)cc1
InChIKey: RRJLAVFYNSEJGN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 294.35, ALogP 3.94, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4ccccc4F)cs3)N=C2C)cc1
InChIKey: UWMKIQPOXPCHAN-GZTJUZNOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.45, ALogP 4.54, HBA 6, HBD 0, PSA 71.86, QED 0.46
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3F)s2)c1=O
InChIKey: KQYSECPFAZUUDB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.34, ALogP 1.56, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): Cn1nc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3)cnc21
InChIKey: VLCIWSRNMZYDLC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.27, ALogP 2.84, HBA 8, HBD 2, PSA 114.93, QED 0.47