lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: IMLROLQAPJSSHB-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 624.58, ALogP 5.44, HBA 5, HBD 2, PSA 115.22, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2ccc(-c3c[nH]c4ncccc34)s2)c1
InChIKey: TXRVKOPXUMCGJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.52, ALogP 3.84, HBA 5, HBD 3, PSA 103.95, QED 0.44
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1
InChIKey: WDZNVHOJQHOYKX-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.44, ALogP 2.34, HBA 7, HBD 3, PSA 113.83, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(N3CCOC[C@H]3c3ccccc3)c2c1
InChIKey: ZIWQTVTUGSSYDC-NDEPHWFRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 541.7, ALogP 4.16, HBA 9, HBD 0, PSA 74, QED 0.34
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: WRVOSJREZJCUSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.6, ALogP 4.61, HBA 8, HBD 2, PSA 97.62, QED 0.44
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3cccc(O)c3)nc(-c3ccccc3)n2)cc1
InChIKey: VMGPVNFOVJEIAF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.44
Compound (SMILES): CCCCCCNC(=O)n1nc(C)cc1C(F)(F)F
InChIKey: OSGDWQSARVBUOD-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 277.29, ALogP 3.35, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): COc1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MRJABSSYPXPUJQ-WKULSOCRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3851.5 nM (pChEMBL 5.409999847412109)
Descriptors: MW 490.97, ALogP 5.08, HBA 6, HBD 1, PSA 110.47, QED 0.38
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CNc4cc(Br)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: QIXPLCKGHBKBHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 9862 nM (pChEMBL 5.010000228881836)
Descriptors: MW 467.27, ALogP 4.27, HBA 4, HBD 1, PSA 59.37, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ILKPOIXWHKKYRB-NJFSYGJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1232.54
Compound (SMILES): C[C@@H](C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: CDCZQKBHCZISKJ-ZDUSSCGKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.38, ALogP 3.15, HBA 3, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: HLGJNBORGCBQBC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.12, ALogP 3.17, HBA 5, HBD 4, PSA 128.97, QED 0.32
Compound (SMILES): CO[C@]12CCC3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5
InChIKey: OIJXLIIMXHRJJH-BBMUJXPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.2142 nM (pChEMBL 9.670000076293945)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(F)cn2)C1
InChIKey: JTIFUJUJDWUQEV-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Reversible inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues preincubated for 6 hrs followed by compound washout and measured after 2 hrs by immunofluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 413.5, ALogP 3.3, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C(F)F)c2)no1
InChIKey: MCURJTIQCCBRFF-ZETCQYMHSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.31, ALogP 3.31, HBA 7, HBD 1, PSA 98.73, QED 0.64
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: INTOGIZNZMXCPU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.42, ALogP 4.58, HBA 8, HBD 0, PSA 84.06, QED 0.31
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc3cc(-c4cncn4C(C)C)ccc3cn2)cn1
InChIKey: SOKCEAXUEAIORP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.48, ALogP 4.71, HBA 6, HBD 1, PSA 77.63, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: DYFLSCLFNKJKOS-SNVBAGLBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 348.76, ALogP 2.17, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)NCC1CCCCC1
InChIKey: AOZICLAEHWFGNP-MONITXDDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 521.79, ALogP 8.66, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: LBLOARNXPIBFMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 14540 nM (pChEMBL 4.840000152587891)
Descriptors: MW 403.91, ALogP 5.85, HBA 2, HBD 3, PSA 56.92, QED 0.38
Compound (SMILES): COc1cccc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: IVIYDHTVCLPJQV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.41, ALogP 3.58, HBA 5, HBD 0, PSA 52.39, QED 0.71
Compound (SMILES): N#Cc1ccc(C(F)(F)F)c(SCC(=O)Nc2ccc(F)c(Cl)c2)n1
InChIKey: RRNZRRNRLLXQLD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21(DE3) assessed as effect on kynurenine level using L-tryptophan as substrate incubated for 1 hr by Ehrlich's reagent based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.76, ALogP 4.5, HBA 4, HBD 1, PSA 65.78, QED 0.62
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4C[C@@H](N(C)C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: LWBSWJUHXCHFLP-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.58, ALogP 1.83, HBA 9, HBD 1, PSA 140.99, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: MVZQMVLPJGEBIY-HKPLXUDRSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 871.05, ALogP 3.37, HBA 10, HBD 4, PSA 193.94, QED 0.22
Compound (SMILES): COc1cc(S(=O)(=O)CC(=O)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UOIPIFGVZNDCCW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) using peptide substrate incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 637.18, ALogP 3.36, HBA 11, HBD 2, PSA 150.9, QED 0.34
Compound (SMILES): Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)s1
InChIKey: FPZGXIIIMIQQHX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): CO[C@@]12CC[C@@H](NCC(=O)NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: PCHRSAVZQDSMPF-APVKTYTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 431.49, ALogP -0.01, HBA 7, HBD 4, PSA 120.36, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: GSRJFPQWIJRIID-KNKZVYFASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgprX1 expressed in BAM 8-22 activated-rat KNRK cells by fura2-AM dye based calcium imaging assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2147.48
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: YFKOUTGKKFPEOH-QGZVFWFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 454.99, ALogP 3.08, HBA 9, HBD 3, PSA 132.86, QED 0.55
Compound (SMILES): Cc1cccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C)c1
InChIKey: UAXACTDVVIZWHB-QFXBJFAPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.4, ALogP -0.2, HBA 7, HBD 5, PSA 128.06, QED 0.5
Compound (SMILES): CN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: GNJJURBAYZCGRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.53, ALogP 5.43, HBA 6, HBD 2, PSA 83.14, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccc5c(cnn5C)c4)cc3c2)cn1
InChIKey: ZUUIIFQSDQMWET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.43, ALogP 3.77, HBA 6, HBD 1, PSA 77.63, QED 0.52
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: AHULTIYRDXIPLD-MERQFXBCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 483.35, ALogP 3.22, HBA 5, HBD 5, PSA 132.55, QED 0.41
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(C#N)ccc21)c1ncc(-c2ccc(CN(C)C)cc2)o1
InChIKey: NXOLTHXMXKDRIS-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 540.67, ALogP 4.78, HBA 7, HBD 2, PSA 116.19, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CNCc2nnnn2Cc2ccccc2)cc1
InChIKey: FVEJLNXIGDQJLD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.37, ALogP 1.13, HBA 7, HBD 3, PSA 104.96, QED 0.44
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C6(C(=O)O)CC6)cc5)c4c3)cc(C(F)(F)F)c2C1=O
InChIKey: OPIVQHLZXOHZJD-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.56, ALogP 6.79, HBA 3, HBD 2, PSA 86.29, QED 0.28
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3nc(N)sc23)[C@@H](C)C1
InChIKey: HCFPYEPCXAZYOY-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.55, ALogP 3.78, HBA 6, HBD 1, PSA 75.35, QED 0.67
Compound (SMILES): CC1(C)CN(C(=O)C(=O)Nc2ccc(Cl)cc2)CCC1c1ccnc2ccc(F)cc12
InChIKey: KLBRJGLBPSMKQT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.92, ALogP 5.01, HBA 3, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCOCC3)c2[nH]c1=O
InChIKey: YJYLTSMMMZXXPP-HZPDHXFCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.47, ALogP 0.92, HBA 6, HBD 4, PSA 108.14, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: ZSHKDJHZNZUYQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.62, ALogP 4.66, HBA 8, HBD 3, PSA 100, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: TZACNUADLZYETH-ADMBIWOISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 5242.96
Compound (SMILES): COCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: PFKJVWIMJKFOGW-JDOFTSHGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation counting analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 330.79, ALogP 1.52, HBA 4, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: JDPHTOJNZVWWNV-QLCVBSLISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.55, ALogP 6.6, HBA 6, HBD 1, PSA 73.07, QED 0.34
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccnc(F)c2)c(O)c1
InChIKey: NXICRJQOXRDNRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.3, ALogP 3.53, HBA 4, HBD 2, PSA 70.42, QED 0.57
Compound (SMILES): CCCCC(CO)(CCCC)Nc1nc(N)nc2cccnc12
InChIKey: XRBYGKFEZVTEGX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.44, ALogP 3.13, HBA 6, HBD 3, PSA 96.95, QED 0.66
Compound (SMILES): COc1ccc(-c2c3c(nn2C(C)C)CCNCC3)cc1
InChIKey: HFAGGJZWKFFGLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 285.39, ALogP 2.83, HBA 4, HBD 1, PSA 39.08, QED 0.94
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccn(C)c(=O)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: UBUHDDJXWUQAMB-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.53, ALogP 4.66, HBA 4, HBD 1, PSA 70.99, QED 0.5
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1CO)c1cc(-c2ccc(F)cc2F)on1
InChIKey: LXUXNQVHUKYGOX-KUHUBIRLSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.47, ALogP 3.37, HBA 5, HBD 2, PSA 78.6, QED 0.78
Compound (SMILES): C[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: DWPITEDBCBAYRP-DLOISVIMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 507.87, ALogP 0.36, HBA 11, HBD 6, PSA 192.31, QED 0.21
Compound (SMILES): COC(=O)CCCc1cn(-c2ccc(O)cc2)nn1
InChIKey: MIOHCUKHSZNRMU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 261.28, ALogP 1.47, HBA 6, HBD 1, PSA 77.24, QED 0.82
Compound (SMILES): CCCn1nc(C(=O)Nc2cccc(OC)c2)c2c1CCC(NCCc1ccncc1)C2
InChIKey: SEEWUMCSAVAPGJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 433.56, ALogP 3.64, HBA 6, HBD 2, PSA 81.07, QED 0.54
Compound (SMILES): CNC(=O)c1cc2c(-c3nc4c(-n5cc(CN(C)C)cn5)ccnc4[nH]3)cn(C)c2cn1
InChIKey: FGOLYKAXIFQPDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 429.49, ALogP 2.12, HBA 8, HBD 2, PSA 109.55, QED 0.44
Compound (SMILES): CNC(=O)c1cncc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)c1
InChIKey: IHWSJFBJORCEAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by ADP-Glo kinase assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.86, ALogP 2.96, HBA 5, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): C[C@]1(c2ccccc2)CN(C(=O)NCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MUPBMBQMORRYNG-UKILVPOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.52, ALogP 6.27, HBA 2, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CCCCc1cn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)nn1.[Na+].[Na+]
InChIKey: WUQVDNQLHPYSKS-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 329.19, ALogP -0.38, HBA 6, HBD 5, PSA 166, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: XAVCGVMEWJZNQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 147.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 389.46, ALogP 2.67, HBA 7, HBD 1, PSA 116.15, QED 0.51
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4ccccc4F)c3)ccc12
InChIKey: DUHHTOOYELYHTE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.35, ALogP 3.16, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1(C(=O)Nc2ccccn2)CCCC1
InChIKey: HEHNOBXAXWDFQT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.28, ALogP 3.92, HBA 3, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): Cn1c(=O)c(OCc2ccc(C(=O)NO)cc2)c(C2CCCCC2)c2ccccc21
InChIKey: NNNACDVGTXZKNZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.48, ALogP 4.28, HBA 5, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): C[C@H](CN1CCC(F)(F)CC1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: PTMBMYDOYIOFGC-LLVKDONJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.37, ALogP 3.6, HBA 5, HBD 1, PSA 71.26, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)[C@H](F)[C@@H]3OP(=O)(S)OC[C@H]2O1
InChIKey: ZOHTYTWCUFTHSD-CBAZNMGYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 677.53, ALogP 2.37, HBA 18, HBD 4, PSA 222.97, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VGGAXBRKVLMSTK-ZJBFPLRRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 5562 nM (pChEMBL 5.25)
Descriptors: MW 1678.97
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2C3COCC2C3)n1
InChIKey: QNIIWPSZJPRONY-VOMCLLRMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.44, ALogP 1.66, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nccc(-c3c[nH]c4ncccc34)n2)c1
InChIKey: UOSFMBAJZWYVBD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 422.47, ALogP 2.57, HBA 6, HBD 3, PSA 129.73, QED 0.44
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(=O)CO)CC2
InChIKey: XPCGPXOUNZDGSJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.05, ALogP 3.68, HBA 9, HBD 3, PSA 133.75, QED 0.39
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(C(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: WZOZYFBDXFAVLI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.46, ALogP 5.69, HBA 4, HBD 0, PSA 40.8, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: UCWSDAHSOCIBPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.38, ALogP 4.56, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2nnc(N)s2)nc2c1C[C@@H]1COCCN21
InChIKey: WZAQTKRFGGBJAQ-NXEZZACHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay
Measurement: Ki = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 375.46, ALogP 0.56, HBA 10, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(F)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: FDCAPJGTXWXXOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 186.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 601.66, ALogP 3.25, HBA 10, HBD 1, PSA 140.26, QED 0.36
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: WJWGGDOUIMBBCZ-HPEYPNPYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1091.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: LKEDSHSHGNAQDA-APYQUMOISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 6190.04
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCOCCOCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VMDCKEROIPKTLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 663.69, ALogP 3.56, HBA 14, HBD 3, PSA 198.26, QED 0.12
Compound (SMILES): CNc1nc2c(-c3ccnc(OC)c3)cnn2cc1OC
InChIKey: PJNMAIKMKRLUIV-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 285.31, ALogP 1.85, HBA 7, HBD 1, PSA 73.57, QED 0.79
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C(F)(F)F
InChIKey: YPECIIFFJRBDTJ-BZLMVBMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.48, ALogP 7.65, HBA 1, HBD 2, PSA 53.09, QED 0.23
Compound (SMILES): Cc1ccccc1Cc1nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc2n1C
InChIKey: HSVUNFQRFYIXGF-MAEOIBBWSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.35, QED 0.71
Compound (SMILES): CC(C)(C)Nc1ccc(C(=O)N2CC(C)(c3ccccn3)C2)cn1
InChIKey: ASBJFLGCEWFOAZ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human vanin-1 in whole blood
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.43, ALogP 3.1, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC(C)(O)c1nc(-c2cccc(-c3ncc(-c4cnc(-c5ccccc5)nc4)[nH]3)c2)no1
InChIKey: FRQTUESDJOPFQT-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 = 20.67 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.46, ALogP 4.48, HBA 7, HBD 2, PSA 113.61, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ncc(F)cc2Cl)CCN1C(=O)CCCc1cccc2ncccc12
InChIKey: QJNNTPSJZYFKIY-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.92, ALogP 4.48, HBA 4, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: FZYLGUDBJJYEDL-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.58, ALogP 4.39, HBA 6, HBD 1, PSA 63.05, QED 0.45
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIKey: XYGRYBJBOSXMHE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 853.93, ALogP 2.57, HBA 15, HBD 3, PSA 219.74, QED 0.08
Compound (SMILES): C[C@H](CN1CCC(F)(F)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: RBNLEULNMMUQNN-SNVBAGLBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.34, ALogP 3.21, HBA 5, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2=CCCC2)c1
InChIKey: KGLSWJYMOBWYKH-IBVKSMDESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.62, ALogP 5.05, HBA 4, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): CCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3ccccc3Cl)c2C)C1
InChIKey: ZJUNBYODVQMUCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 586.96, ALogP 6.96, HBA 4, HBD 2, PSA 82.53, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C(F)(F)F)c1
InChIKey: UULNNXNBBBWXDG-SJLPKXTDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 580.7, ALogP 7.67, HBA 8, HBD 2, PSA 89.28, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc3ncc(-c4cnn(C)c4)n3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SLLWDVCXHJGGIT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.5, ALogP 3.86, HBA 6, HBD 0, PSA 68.32, QED 0.51
Compound (SMILES): O=C(Nc1cncc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: GOWSCYFNGMCICJ-ZRZAMGCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 499.01, ALogP 6.28, HBA 4, HBD 1, PSA 57.7, QED 0.35
Compound (SMILES): CCCC[C@@H](Nc1nc(N)nc2cccnc12)C(=O)O
InChIKey: CUISRYABPLGJHM-SECBINFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.31, ALogP 1.66, HBA 6, HBD 3, PSA 114.02, QED 0.73
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIKey: WJXPTMNMVUOPSY-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 expressed in CHO cell membrane incubated for 3 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.53, ALogP 4.78, HBA 6, HBD 2, PSA 85.61, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCc4ccccc43)no2)cc1O
InChIKey: IXWUILRSNIQHDM-QGZVFWFLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Affinity Biochemical interaction (HTRF-based inhibition assay) EUB0000731a MLLT1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.43, ALogP 3.17, HBA 5, HBD 2, PSA 95.67, QED 0.71
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIKey: CCILORANKRCLJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 1809 nM (pChEMBL 5.739999771118164)
Descriptors: MW 441.18
Compound (SMILES): CC(C)(C)n1nc(-c2ccccc2)c2c(NC(=O)CCl)ncnc21
InChIKey: NKCQTELDEIJZRQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 343.82, ALogP 3.43, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4C[C@@H](C)N[C@@H](C)C4)c(C=O)nc32)ncc1C#N
InChIKey: IKPPEZYAZCCZLQ-HDICACEKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 1775 nM (pChEMBL 5.75)
Descriptors: MW 507.6, ALogP 2.35, HBA 9, HBD 2, PSA 132.71, QED 0.41