lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1cc(Nc2nccc(-c3ccc(NC(=O)CC#N)cc3)n2)cn1
InChIKey: XBNRNIJKBFRWSU-UHFFFAOYSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.41, ALogP 2.58, HBA 8, HBD 2, PSA 117.75, QED 0.62
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: QIFVRBQXNXJGQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 424.57, ALogP 3.14, HBA 6, HBD 1, PSA 57.58, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2cccc3ccccc23)cc1
InChIKey: KRFNOZSITCGEBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5241 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.53, ALogP 2.05, HBA 5, HBD 4, PSA 147.46, QED 0.44
Compound (SMILES): CN1CCC(Oc2ccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)nc3c2)CC1
InChIKey: QBZDEFCXGDRXGR-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 427.51, ALogP 3.98, HBA 6, HBD 2, PSA 87.65, QED 0.45
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: ZDMOOGOWOLJYSG-NSOVKSMOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 558.68, ALogP 2.72, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1O)c1cc(Cl)cc(Cl)c1O
InChIKey: CFMDEKDHRBBQQS-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.22, ALogP 5.45, HBA 4, HBD 3, PSA 78.79, QED 0.52
Compound (SMILES): COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)ccc1O
InChIKey: WMCRFEREEQOYQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 587.12, ALogP 5.48, HBA 8, HBD 3, PSA 128.18, QED 0.17
Compound (SMILES): CN1CCC[C@@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.Cl
InChIKey: WQNUOFXJYWSHQF-PIBZGNNCSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): O=C(Nc1ccnc(C(F)(F)F)c1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: UFCGCLZYGBXDNP-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 480.49, ALogP 5.28, HBA 5, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: PTMFVPFXWDUXJR-QRURJPQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1338.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)[C@@H]2CSCCC(=O)N2)c1
InChIKey: CETUQXRBHGMESF-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 278.38, ALogP 1.86, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: ZYXVVNYEPMHYOA-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 616.65, ALogP 5.72, HBA 8, HBD 3, PSA 125.29, QED 0.21
Compound (SMILES): COCC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: VABLTANFRWXCCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.47, ALogP 4.26, HBA 6, HBD 2, PSA 102.44, QED 0.42
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cnc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
InChIKey: KBZJLRCBPQDDJF-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 648.61, ALogP 4.45, HBA 7, HBD 1, PSA 129.22, QED 0.18
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21
InChIKey: FFRRAJYYORCXFZ-NDEPHWFRSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.56, ALogP 4.73, HBA 7, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: GWZZTEQZYUEHEE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 571.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.9, ALogP 3.25, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1Cl
InChIKey: RTPIJAVXJNAJOS-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.84, ALogP 6.61, HBA 3, HBD 2, PSA 79.29, QED 0.28
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(NCCN2CCOCC2)n1
InChIKey: BXLFBFWLJHYUJV-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.54, ALogP 2.43, HBA 7, HBD 1, PSA 66.41, QED 0.77
Compound (SMILES): CONC(=O)c1c(C)c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc12
InChIKey: XPBXJYBHOVBFDA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 404.42, ALogP 5.45, HBA 3, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3coc4ccccc34)c([C@@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: KALDTHGTYJMUAA-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B2 using cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 510.47, ALogP 5.61, HBA 7, HBD 2, PSA 116.41, QED 0.3
Compound (SMILES): CCOc1nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: OKBHCOQIBOUBOQ-UHFFFAOYSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)-mediated neddylation assessed as suppression of cullin1-Nedd8 adduct formation preincubated for 10 mins followed by ATP addition and measured after 30 mins by immunoblot analysis
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 582.67, ALogP 5.78, HBA 7, HBD 3, PSA 126.4, QED 0.19
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccccc3C#N)cc2)[C@H]1NC(C)=O
InChIKey: WHDYQDNNUJZWJQ-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.62, ALogP 4.09, HBA 6, HBD 3, PSA 120.68, QED 0.4
Compound (SMILES): O=C(SCCO)SCc1ccc(Cl)cc1Cl
InChIKey: PXRZFZXKYWJGLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 297.23, ALogP 4.07, HBA 4, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC(C)(O)c1nc(-c2cccc(CNC(=O)c3ccc(-c4ccccc4)nc3)c2)no1
InChIKey: OIURQTKBZMEJGR-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 414.47, ALogP 3.96, HBA 6, HBD 2, PSA 101.14, QED 0.5
Compound (SMILES): COc1cc(Nc2ccnc3ccc(F)cc23)cc(OC)c1OC
InChIKey: BIXHLHXLTQCEGE-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 328.34, ALogP 4.14, HBA 5, HBD 1, PSA 52.61, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN(C)C)c2c1
InChIKey: UQPUQRQAVLTTAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 593.03, ALogP 5.04, HBA 7, HBD 3, PSA 116.32, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3c(Cl)cc(Cl)cc3I)nc2c1
InChIKey: LYBQGRQAFKDKAK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 434.02, ALogP 5.05, HBA 3, HBD 1, PSA 71.82, QED 0.35
Compound (SMILES): Cc1nnc(CNC(=O)Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: PMIBBIMTFQHPOH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.37, ALogP 2.68, HBA 4, HBD 2, PSA 80.05, QED 0.91
Compound (SMILES): O=C(c1cncn1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: UCUFXJBDIPVFGI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.33, ALogP 4.87, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CCOC(=O)C(Cc1ccnnc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: KOLDSBDWDRJDAV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.48, ALogP 2.75, HBA 5, HBD 2, PSA 93.21, QED 0.74
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)nc4F)c(=O)c(O)c3C(=O)N12
InChIKey: UODNMAHTUQOKSO-QPUJVOFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.35, ALogP 0.36, HBA 7, HBD 2, PSA 113.76, QED 0.71
Compound (SMILES): Cc1cc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cs1
InChIKey: ZAGPASSCPKKTBO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 664.78, ALogP 6.32, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): O=C(NCCCCC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BKINWOARSWEHAS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 496.91, ALogP 7.76, HBA 1, HBD 2, PSA 41.13, QED 0.24
Compound (SMILES): C/C(=C\CCP(=O)(OCOC(=O)C(C)(C)C)Oc1ccc2ccc(=O)oc2c1)CO
InChIKey: ZOQVDZUQSCQTBB-GIDUJCDVSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9Vdelta2 T cells proliferation incubated for 3 days by gamma delta TCR/PE-CD3+ antibody staining based FACS analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.41, ALogP 4.26, HBA 8, HBD 1, PSA 112.27, QED 0.2
Compound (SMILES): CNc1cc(F)cc2c(N[C@H]3C[C@@H](N)C3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO
InChIKey: VIAVDLMFDXDXST-OJNWBRAUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 439.45, ALogP 2.56, HBA 6, HBD 6, PSA 149.34, QED 0.35
Compound (SMILES): COC(=O)Cn1cnc2cc(C(=O)NCCCc3ccc(Cl)cc3)c(-c3cccc(Cl)c3)cc2c1=O
InChIKey: MIZCSFFSMWTUFL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 524.4, ALogP 4.91, HBA 6, HBD 1, PSA 90.29, QED 0.26
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)nc23)c1
InChIKey: CPGKPCFGGUUGNY-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 514.55, ALogP 3.81, HBA 7, HBD 3, PSA 142.2, QED 0.31
Compound (SMILES): C=CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: RMEFUKDYHUBEOC-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 375.3, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(/C=C/C(=O)NO)=C\c1ccc(NS(=O)(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: HOWUKPILSTXCSC-MASZBAQNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using (AMC)-labelled p53 peptide( 379 to 382 residues) RHKKAc as substrate
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 498.43, ALogP 4.24, HBA 5, HBD 3, PSA 98.74, QED 0.14
Compound (SMILES): NCCNC(=O)c1cnc(N)n2nc(-c3cccc(O)c3)nc12.O=C(O)C(F)(F)F
InChIKey: XSFNUWGVEIYBQZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.32, ALogP -0.23, HBA 8, HBD 4, PSA 144.45, QED 0.52
Compound (SMILES): O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21
InChIKey: HARGMXVTTDKSME-QPJJXVBHSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 4 mins at 37 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 3268 nM (pChEMBL 5.489999771118164)
Descriptors: MW 377.32, ALogP 3.69, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)CO)Cc3cc(Cl)ccc32)CC1
InChIKey: PXYKCPRFWVMSNW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.92, ALogP 2.69, HBA 4, HBD 1, PSA 67.33, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: IDOZNBDMHMHWAL-PMVMPFDFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 576.72, ALogP 2.32, HBA 7, HBD 4, PSA 163.68, QED 0.24
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(F)cc1Cl
InChIKey: FZZAJAZRYHASSH-USYAYNFISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.92, ALogP 7.43, HBA 1, HBD 2, PSA 53.09, QED 0.24
Compound (SMILES): Nc1nc2ccc(N(CCN3CCCCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIKey: QAVLBCWKNQYINX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 429.98, ALogP 5.06, HBA 5, HBD 2, PSA 74.49, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: PURCRNBCKBOXFH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 873.96, ALogP 1.79, HBA 15, HBD 4, PSA 251.72, QED 0.12
Compound (SMILES): COc1cn2ncc(-c3ccnc(OC4CC4)c3)c2nc1-c1cnn(C)c1
InChIKey: YSLKGORPFYLDEK-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 362.39, ALogP 2.74, HBA 8, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: QFOFHIWKDQRLMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.46, ALogP 2.91, HBA 6, HBD 2, PSA 105.82, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AZMJTMRIMCWDAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.62, ALogP 2.36, HBA 5, HBD 2, PSA 95.74, QED 0.52
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C3CC3)ccc1-2
InChIKey: ZSYGTUKDHOKEBC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 354.41, ALogP 2.14, HBA 6, HBD 0, PSA 62.58, QED 0.84
Compound (SMILES): C=CC(=O)N1CCc2cc(S(=O)(=O)N3CCCC(Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)C3)ccc21
InChIKey: ZQNYFQLNCVPOKT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 587.79, ALogP 5.06, HBA 9, HBD 1, PSA 108.64, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIKey: YWTBWBHMWBIXEQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.33, ALogP 3.4, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(OC(F)(F)F)cc2)n1
InChIKey: WYBXEQQFDLJIFJ-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 474.41, ALogP 3.12, HBA 6, HBD 1, PSA 95.32, QED 0.65
Compound (SMILES): N#Cc1cnc2c(OC3CCOC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: JUNLNCVYHQKMJC-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.47, ALogP 3.74, HBA 6, HBD 0, PSA 61.62, QED 0.64
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)[nH]1
InChIKey: PDHUHMPWDWKFCL-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells 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 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 586.74, ALogP 5.88, HBA 8, HBD 3, PSA 121.89, QED 0.12
Compound (SMILES): C[C@]12CC[C@]3(C#N)c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: NKPITVWVJUCGGH-CAMMJAKZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CC3)c2cc1N1CCN(C)CC1
InChIKey: BYWLCRDTMXGKMW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 427.51, ALogP 3.6, HBA 6, HBD 1, PSA 77.29, QED 0.54
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1
InChIKey: YQKKSGVUUAJAII-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 652.49, ALogP 3.39, HBA 9, HBD 2, PSA 142.61, QED 0.17
Compound (SMILES): O=C(c1cccnc1)N1C[C@@H](F)[C@@H](OCc2nc3cc(C(F)(F)F)ccc3[nH]2)C1
InChIKey: WIMBWQQVJFBDRG-CJNGLKHVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.36, ALogP 3.36, HBA 4, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1
InChIKey: JJIYRXZFRCGGNL-DNVJHFABSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.92, ALogP 4.65, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QHOKIHPIVMAMIF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.88, ALogP 4.04, HBA 4, HBD 1, PSA 82.16, QED 0.67
Compound (SMILES): CCC(=O)NCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
InChIKey: IZOSHULXUQTFGN-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.69, ALogP 4.85, HBA 6, HBD 1, PSA 94.17, QED 0.39
Compound (SMILES): CO[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: TUAXPSAOYJXKFV-RXVVDRJESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.47, ALogP 3.77, HBA 5, HBD 1, PSA 67.6, QED 0.8
Compound (SMILES): Fc1c(Cl)cccc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: JHEAPNWORYVPON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 331.73, ALogP 3.94, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OC(C)C)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: FHSKJEINKSYCFA-FETRQNOVSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 823, ALogP 2.58, HBA 10, HBD 4, PSA 193.94, QED 0.28
Compound (SMILES): Cn1ccc2cccc(C(=O)Nc3cccc4c3N(Cc3ccc(OC5CCNCC5)cc3)CCC4)c21
InChIKey: WWVWXYFPHCMWHR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.64, ALogP 5.51, HBA 5, HBD 2, PSA 58.53, QED 0.37
Compound (SMILES): Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)c3c(c(C(=O)O)nn3C(C)C)C4)ccc2[nH]1
InChIKey: CXFRAMHEQVKGIH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.51, ALogP 3.4, HBA 6, HBD 2, PSA 121.18, QED 0.63
Compound (SMILES): N#Cc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: PAPSULCRMMWHDW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 187.16, ALogP 0.9, HBA 4, HBD 1, PSA 82.68, QED 0.72
Compound (SMILES): CO[C@@H]1[C@H](N(C)C=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: YPVWBABADFXCPH-QNGCTEGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.55, ALogP 4.22, HBA 6, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): COc1ccc(COc2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: OIYCEOSASXUZPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.29, ALogP 3.06, HBA 5, HBD 1, PSA 90.28, QED 0.58
Compound (SMILES): C/C(=N\Cc1ccccc1)c1c(O)c2ccccc2n(C)c1=O
InChIKey: HHAHMZVNJXLRSQ-DEDYPNTBSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.25, HBA 4, HBD 1, PSA 54.59, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCc3cc(CN[C@H]4C[C@@H]4c4ccc(F)cc4)ccc3C2)cc1
InChIKey: ONJAKTJSPHBUNM-IZLXSDGUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.59, ALogP 4.58, HBA 4, HBD 3, PSA 64.6, QED 0.31
Compound (SMILES): c1cncc(-c2nn3c(c2-c2ccnc(Nc4ccc(N5CCNCC5)cc4)n2)COCC3)c1
InChIKey: RYEQWBMBRPHADN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.54, ALogP 3.09, HBA 9, HBD 2, PSA 93.02, QED 0.48
Compound (SMILES): CN(C)CCN(C)c1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIKey: XTWXJEJGYSGGFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.58, ALogP 3.34, HBA 7, HBD 2, PSA 81.17, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=C1CCC1)C(=O)N2
InChIKey: LLSXFAYHKCYEDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.43, ALogP 3.39, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccccc1
InChIKey: NUUWMADFOQFENP-PDBXOOCHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.6, ALogP 6.93, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1
InChIKey: PFZRXJIYAFANHP-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.46, ALogP 5.33, HBA 5, HBD 1, PSA 59.29, QED 0.41
Compound (SMILES): CCNc1cc2c(cn1)C(=O)N(c1cccc(O[C@@H](CCNC)c3cccs3)c1)CCN2C
InChIKey: JOLCTAVEKPKHAQ-QFIPXVFZSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.62, ALogP 4.4, HBA 7, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIKey: ZQYUWUUBHKOFPC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6x-His tagged FGFR4 catalytic domain (445-753 residues) (unknown origin) using IYGEFKKK substrate and [gamma-32P]-ATP incubated for 30 mins by scintillation counting based paper disk assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 551.43, ALogP 6.78, HBA 8, HBD 3, PSA 110.29, QED 0.2
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: YLDAIYDYJXZDGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccco3)oc12
InChIKey: BMKHLBYRDLCJKA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 352.34, ALogP 4.23, HBA 6, HBD 0, PSA 71.04, QED 0.51
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: HFFLQTBIPGWMKJ-UHFFFAOYSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.4, ALogP 2.31, HBA 3, HBD 3, PSA 95.66, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NCc3ccnc(Cl)c3)oc12
InChIKey: WPWPJAVAIJXGMI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 430.89, ALogP 3.34, HBA 7, HBD 2, PSA 100.72, QED 0.6
Compound (SMILES): CN(C)C(=O)Oc1ccccc1/C=N/NC(=O)c1ccc(O)cc1
InChIKey: WODIYJZQYSKRBS-WOJGMQOQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.34, ALogP 2.22, HBA 5, HBD 2, PSA 91.23, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cl)c2cc(-c3cc4c(s3)CNCC4)cnn12
InChIKey: GDUDWHVXWZWKMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.82, ALogP 2.46, HBA 5, HBD 2, PSA 72.42, QED 0.76
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
InChIKey: VZVYLEDIUUZTCW-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residue incubated for 1 hr by Western blot analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.39, ALogP 0.52, HBA 10, HBD 1, PSA 115.41, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)SC[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XWAAWFDGHSLBCT-SKCIXKRKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 619.81, ALogP 1.43, HBA 8, HBD 5, PSA 169.95, QED 0.09
Compound (SMILES): CC(C)C[C@@H](CN[C@H](C=O)CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HIBRVPWKRQKYOQ-HJOGWXRNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.65, ALogP 4.06, HBA 5, HBD 3, PSA 96.53, QED 0.34
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c(=O)c(OCc3ccc(C(=O)NO)cc3)c(-c3cccnc3)c3ccccc32)cc1
InChIKey: JZWQUCQSANRYGU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor-de-Lys as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 562.67, ALogP 5.65, HBA 7, HBD 2, PSA 96.69, QED 0.16
Compound (SMILES): Cc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
InChIKey: AKQMLZBPROMBQD-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 4.28, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccc(F)cc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
InChIKey: YGEGTHWOMNOCKS-LPOKKUQKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 489.89, ALogP 4.48, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(Br)cc1)c1ccc2ccccc2c1
InChIKey: MVALOOQKEWOVOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 449.39, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=c1[nH]cc(C2=CCCC2)c2nccn12
InChIKey: YHDUJCGKVTXCJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 201.23, ALogP 1.59, HBA 3, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: INCAQYZCPRUSCC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.47, ALogP 3.57, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)c1cccc(Cl)c1
InChIKey: SIMXCKYAOCIFFA-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.9, ALogP 4.96, HBA 3, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-c2cnn3ccc(N(CCOCCO)C(=O)OC(C)(C)C)nc23)cc1O
InChIKey: HJRDDOOPABNUSB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.5, ALogP 2.64, HBA 10, HBD 2, PSA 135.72, QED 0.37
Compound (SMILES): Cc1ccc(CCN(C)c2nc(C(=O)NCC3CC3)cc(N3CCOCC3)n2)cc1
InChIKey: SYCCMYMWKGKAOF-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 409.53, ALogP 2.44, HBA 6, HBD 1, PSA 70.59, QED 0.72