lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1
InChIKey: ZOSIKTGNOYFKJJ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 358.22, ALogP 6.04, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): c1cc2[nH]ncc2c(-c2cn(Cc3cn4cc(CNCC5CCCCC5)ccc4n3)nn2)n1
InChIKey: UJQRVBAQFMLKQG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 14.49 nM (pChEMBL 7.840000152587891)
Descriptors: MW 441.54, ALogP 3.58, HBA 8, HBD 2, PSA 101.61, QED 0.4
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: WBYPVXZFTBKPDX-PNNFKRDLSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccc(F)cc3)nc21
InChIKey: VYLGVBKWPKKCDB-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CCN(CC)CCN1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: RGLYESPFYBZLRR-VSMNSYOWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 652.94, ALogP 6.17, HBA 5, HBD 2, PSA 71.16, QED 0.3
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KBMQGIPVJGXLOU-SOFYXZRVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 2.8, HBA 5, HBD 2, PSA 71.95, QED 0.79
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ZCARDOAEQSVNOC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 298.77, ALogP 4.59, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(F)cc2)c2c1[C@H](O)C(F)(F)C2
InChIKey: DDQZGFIXHMUCKK-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.37, ALogP 3.18, HBA 4, HBD 1, PSA 54.37, QED 0.91
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(O)cc1O
InChIKey: IRWASNUNPHKLBV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.26, ALogP 1.89, HBA 4, HBD 2, PSA 77.84, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2)ccn1-c1cccc(CN[C@H]2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: PNGGDJQCOFAGPU-SVBPBHIXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.62, ALogP 5.89, HBA 5, HBD 3, PSA 74.74, QED 0.27
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1cccc(OCCCC(C)(C)O)c1
InChIKey: YJWJDAPAQLBTHK-QQKKQOIJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.61, ALogP 5.28, HBA 4, HBD 3, PSA 69.92, QED 0.52
Compound (SMILES): COc1ccc2c(c1)OC(c1cc(O)cc(O)c1)CC2=O
InChIKey: ANOVVDYIQGYSKO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6[nH]cnc6c5)c4)C3)c2)CC1.Cl.Cl.Cl
InChIKey: REVDMWHRBKAHGV-AQUVTFJZSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 523.64, ALogP 3.87, HBA 6, HBD 2, PSA 97.46, QED 0.41
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccc(OCCOCCOCCOCCNC(=O)c3ccc(-c4c5ccc(N(C)C)cc5[o+]c5cc(N(C)C)ccc45)c(C(=O)[O-])c3)cc2)nc2ncnn12
InChIKey: PAPMVJJRTOIXCQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 997.55, ALogP 8.05, HBA 15, HBD 2, PSA 188.27, QED 0.03
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cn(C)nn1)c1nnc(C)n1-2
InChIKey: UJFLKMREHPPIRZ-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.01, ALogP 3.63, HBA 9, HBD 1, PSA 102.88, QED 0.46
Compound (SMILES): CCc1cnc(C(=O)Nc2ccc(C(N)=O)cc2OC(C)C)[nH]1
InChIKey: WBUOOGNLNIKHLJ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 2.11, HBA 4, HBD 3, PSA 110.1, QED 0.76
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)[nH]c34)c2C1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: OFUOSDJZPVDIDS-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.94, ALogP 5.89, HBA 4, HBD 3, PSA 106.87, QED 0.25
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIKey: NUOZFMODYLYTKG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.58, ALogP 5, HBA 3, HBD 0, PSA 42.65, QED 0.38
Compound (SMILES): CC(c1ccccc1)n1cc(-c2ccc3[nH]ccc3c2)c(=O)[nH]c1=O
InChIKey: WTJXJHQZTZYPIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.38, ALogP 3.29, HBA 3, HBD 2, PSA 70.65, QED 0.6
Compound (SMILES): O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(OCC3CC3)c2)c(=O)n(-c2cccnc2)c1=O
InChIKey: NTECXIPKVMFWEV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.89, ALogP 3.18, HBA 7, HBD 1, PSA 98.98, QED 0.47
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cc(F)ccc1F
InChIKey: MPXQUHPCLOQQGL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 453.7, ALogP 6.85, HBA 2, HBD 0, PSA 34.14, QED 0.3
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: ARVOJWWXMFIQSH-INIZCTEOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 303.37, ALogP 3.2, HBA 3, HBD 3, PSA 83.38, QED 0.54
Compound (SMILES): O=C(c1cn(Cc2ccccc2Cl)c2ccc(Br)cc12)C(F)(F)F
InChIKey: HBODXQPOTZLNHT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.62, ALogP 5.85, HBA 2, HBD 0, PSA 22, QED 0.49
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(cnn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: YLLTWXHBMGFCTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 524.05, ALogP 4.6, HBA 9, HBD 1, PSA 97.94, QED 0.32
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: BXVMGRVCGDVWNM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.7, ALogP 3.66, HBA 9, HBD 3, PSA 149.4, QED 0.24
Compound (SMILES): Nc1nc(-c2nccc3ccccc23)nn1C(=O)c1ccc2ccccc2c1
InChIKey: BHEGNTGIAOTHHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using Boc-Val-Pro-Arg-AMC as substrate measured every 1 min for 1 hr by fluorescence based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.4, ALogP 3.92, HBA 6, HBD 1, PSA 86.69, QED 0.51
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CCO)cc1
InChIKey: IUIMNFBUYRMNPV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 444.5, ALogP 1.73, HBA 8, HBD 2, PSA 110.21, QED 0.4
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccccc3F)CC2)cc1
InChIKey: NRLFYWOJKKPSAX-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.51, ALogP 4.96, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): O=C1/C(=C/c2n[nH]c3ccccc23)NC(=S)N1c1ccccc1
InChIKey: OWTZAIVJAMHVBR-GDNBJRDFSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.38, ALogP 2.83, HBA 3, HBD 2, PSA 61.02, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2cc(CNc3nc(Nc4cc(C)[nH]n4)c4cnn(C5CCOCC5)c4n3)ccc2Cl)c1
InChIKey: ULTZAKUJXNGGGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 572.07, ALogP 5.78, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ccc(F)nc3F)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: PPLGARUNBFTBCE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.87, ALogP 4.26, HBA 9, HBD 0, PSA 91.11, QED 0.37
Compound (SMILES): COc1cc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)ccn1
InChIKey: NLFZQHQAAATRIJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.42, ALogP 3.49, HBA 6, HBD 2, PSA 91.06, QED 0.7
Compound (SMILES): CNCCN(C)Cc1ccnc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1
InChIKey: ULUAWJNFRASOAL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.51, ALogP 2.3, HBA 5, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)CN(Cc2ccco2)Cc2c[nH]c3ccccc23)c1
InChIKey: KCRVEUDHFZNHQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.46, ALogP 4.71, HBA 3, HBD 2, PSA 61.27, QED 0.49
Compound (SMILES): O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nnc(COc2ccc3ccccc3c2)s1
InChIKey: OORQWPATOIIANS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR incubated for 12 mins in presence of NADPH
Measurement: IC50 = 1868 nM (pChEMBL 5.730000019073486)
Descriptors: MW 549.7, ALogP 5.62, HBA 7, HBD 1, PSA 70.59, QED 0.26
Compound (SMILES): CN1CC[C@@](O)(c2cc(-c3cccc(-c4nc(C(N)=O)c(Br)s4)c3)no2)C1=O
InChIKey: UCWRQZYXWJIZAL-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of auto-phosphorylation of human GST-tagged NIK/MAP3K14 measured for 2 hrs by AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.31, ALogP 2.38, HBA 7, HBD 2, PSA 122.55, QED 0.61
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: RZBXGNCQUPDVJQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 513.58, ALogP 2.39, HBA 10, HBD 2, PSA 158.18, QED 0.37
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(F)cccc2OC)s1
InChIKey: PJXUOEYOZWKGDG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 374.4, ALogP 3.32, HBA 7, HBD 1, PSA 86.23, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3N)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: XCNUHOZLIZTBDF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.52, ALogP 3.41, HBA 7, HBD 3, PSA 98.99, QED 0.44
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)O[C@@H]1CN(CCCCc3ccccc3)C[C@@]2(C)O1
InChIKey: WMHKUVLIFMBFOS-MBMVPVEPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 343.51, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CCCCCCCCN1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: ORWFINKCFKZTRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.69, ALogP 2.69, HBA 5, HBD 1, PSA 104.02, QED 0.51
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)NCCN
InChIKey: DPJKGKIDKQWGMY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 522.05, ALogP 4.49, HBA 6, HBD 2, PSA 86.05, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
InChIKey: XMJOWVWAMFAJEG-ISLYRVAYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.55, ALogP 5.28, HBA 4, HBD 3, PSA 97.11, QED 0.25
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1cccc(F)c1
InChIKey: ZERJPDQJQQFZDN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 393.42, ALogP 3.62, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): COc1ccc(COC(=O)CCc2cc(O)c(NS(=O)(=O)c3cc(F)cc(F)c3)c(O)c2)cc1OC
InChIKey: VWQAMFYQSWEGFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells incubated for 1 hr by Fluo-4 AM dye based microscopic analysis
Measurement: EC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 523.51, ALogP 3.87, HBA 8, HBD 3, PSA 131.39, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: UCUULVWTAHAIFZ-OTXFHJJVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1729.05
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)n2)s1
InChIKey: RIIVPNOFYBDTMV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 567.72, ALogP 4.97, HBA 9, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cc1
InChIKey: FOLLTFPFOYOIBZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 2.08, HBA 8, HBD 2, PSA 123.17, QED 0.63
Compound (SMILES): O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2cccc(O)c2)c2ccccc21
InChIKey: NTKRCONBBFYODN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 = 93430 nM (pChEMBL 4.03000020980835)
Descriptors: MW 359.34, ALogP 1.93, HBA 5, HBD 4, PSA 115.05, QED 0.53
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1cc(F)cc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CNc2c(O)c(=O)c2=O)C(=O)O)C(=O)O)c1)C(=O)O)N[C@@H](CNc1c(O)c(=O)c1=O)C(=O)O
InChIKey: INQZQBPGEXTKQV-MUGJNUQGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 892.76, ALogP -3.14, HBA 16, HBD 14, PSA 422.46, QED 0.03
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@H](NS(C)(=O)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXBMUZZEWGRRFH-NRULZZDXSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1c1ccccc1OC
InChIKey: SUZCLLLYMBLATC-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 372.53, ALogP 3.87, HBA 4, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(C)(c1ccc(OCC2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1
InChIKey: MYCPBYLZNZTLBC-OVFDOZPJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells by whole-cell manual patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 771.35, ALogP 5.4, HBA 9, HBD 2, PSA 128.72, QED 0.17
Compound (SMILES): CNCCCOc1ccc(CNc2ccccc2Oc2ccccc2)cc1
InChIKey: UCROZUUMNPBREO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 362.47, ALogP 5.08, HBA 4, HBD 2, PSA 42.52, QED 0.49
Compound (SMILES): CC(Oc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1)C(=O)O
InChIKey: BDPCBOZKNZJHSL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 524.4, ALogP 7.62, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): CCCN(C)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccccc1
InChIKey: HEDVVFPOAHEJEQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.48, ALogP 3.61, HBA 6, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N(C)C)c1
InChIKey: WHQUMGAHJGVQQT-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 56540 nM (pChEMBL 4.25)
Descriptors: MW 396.53, ALogP 3.09, HBA 6, HBD 1, PSA 67.87, QED 0.3
Compound (SMILES): COc1cc(COCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c([N+](=O)[O-])cc1OC
InChIKey: KOZRWMPHIQLUAY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 353.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 647.34, ALogP 5.26, HBA 8, HBD 2, PSA 121.19, QED 0.12
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(C#N)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: OJXGITRTPGKVKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 214.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 583.06, ALogP 5.34, HBA 10, HBD 4, PSA 158.46, QED 0.19
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-n4ccnc4-c4ccc(F)cc4)n3)ccc21
InChIKey: NYVUVAGMGUYWIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.51, ALogP 4.73, HBA 7, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2Cl)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ONFHWJUGRMUDHQ-ZVBGSRNCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): OC[C@@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: SPXSEZMVRJLHQG-DEOSSOPVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.52, ALogP 4.8, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c5ccccc5n(C)c4c3)ccc2[nH]1
InChIKey: FOQVRZKNTQZGFC-KRWDZBQOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.55, ALogP 5.44, HBA 4, HBD 2, PSA 65.95, QED 0.39
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN(C)CC(F)(F)F)cc1
InChIKey: YDMARQLNZWKILW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal human Hsp90-alpha ATP binding domain (2 to 236 residues) overexpressed in HEK293T cell lysate by fluorescence polarization assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.51, ALogP 5.29, HBA 6, HBD 3, PSA 98.83, QED 0.4
Compound (SMILES): COc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1-c1cc(-c2ccc(OCCN3CCOCC3)cc2)[nH]n1
InChIKey: YJUMUTZDLJCPDE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 560.66, ALogP 5.39, HBA 8, HBD 3, PSA 126.77, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SWUUKXHSXJMHGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 464.64, ALogP 2.11, HBA 6, HBD 2, PSA 95.74, QED 0.63
Compound (SMILES): NCCCNc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: UYYZTTPXKIYERF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 260.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.46, ALogP 3.33, HBA 7, HBD 5, PSA 116.57, QED 0.37
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)nc4)nc3c2)cnc2c1NCCO2
InChIKey: CXRNFFMYMGRLJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 462.54, ALogP 3.49, HBA 9, HBD 2, PSA 118.99, QED 0.46
Compound (SMILES): CC(Oc1ccc(Oc2ccccc2)cc1)C(=O)Cn1nnc(CCC(=O)O)n1
InChIKey: WBUJLUWWQSKEPS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.4, ALogP 2.52, HBA 8, HBD 1, PSA 116.43, QED 0.56
Compound (SMILES): CC(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc21
InChIKey: LFJJSPZZCOIAAO-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 434.47, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Cc1ccc(C2=N[C@@H](CC(=O)NCc3ccc(C(=O)NO)cc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: LIMOBTKKLINORJ-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.56, ALogP 3.6, HBA 7, HBD 3, PSA 121.5, QED 0.28
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: NPBAFTSMTMZWDK-STQMWFEESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 427.39, ALogP 0.41, HBA 5, HBD 6, PSA 182.13, QED 0.26
Compound (SMILES): CCOC(=O)N1C[C@H]2C[C@@H](C1)[C@@]2(O)c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: VZXZOHRICAZDNR-GTKACVKTSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 575.58, ALogP 7.19, HBA 4, HBD 2, PSA 87.07, QED 0.26
Compound (SMILES): CCCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: YPBKAYPMWDVXPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 5.43, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O
InChIKey: HDESYZHTQAEDLX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCCCC5)cc4)c(F)c3)c2cc1OC
InChIKey: HXBLEOHUBDQKCA-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 530.6, ALogP 6.81, HBA 6, HBD 2, PSA 84.95, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)ccc1F
InChIKey: SWVVKGQCSFGJGA-YCRREMRBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate incubated for 2.5 hrs by ELISA method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.4, ALogP 3.14, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(O)C1(c2ccc(-c3cccc(C(F)(F)F)c3)c(F)c2)CC1
InChIKey: MWVDEELEHXLNJV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.27, ALogP 4.63, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Ic1cncnc1
InChIKey: DNWRLMRKDSGSPL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.99, ALogP 1.08, HBA 2, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Nc1nc(Cl)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: YREJGOVMVZFJDC-XIGBOZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.86, ALogP 1.76, HBA 9, HBD 3, PSA 110.08, QED 0.59
Compound (SMILES): CNC(=O)c1ccc2nc(-c3ccc4cnccc4c3)n([C@@H]3CC[C@@H](C(=O)NC)C3)c2c1
InChIKey: ANCXOAUOHGEXGJ-YLJYHZDGSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 3.7, HBA 5, HBD 2, PSA 88.91, QED 0.52
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)c1)Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)c1
InChIKey: USRHUROQMNKWRY-UHFFFAOYSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35625
Assay: Binding affinity to FLAG-tagged human TIMP3 expressed in HEK293 cells assessed as dissociation constant
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 870.87, ALogP 5.13, HBA 11, HBD 8, PSA 316.81, QED 0.08
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4cncn4)cc3C2=O)C(=O)N1
InChIKey: GYSXFSKJGFNFSL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.37, ALogP -0.72, HBA 8, HBD 1, PSA 131.33, QED 0.7
Compound (SMILES): CC(=O)c1ccc(-c2cc(NC(=O)Nc3ccc4nnsc4c3)cc(C(F)(F)F)c2)s1
InChIKey: VQSROWDBLQLXAF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 462.48, ALogP 6.29, HBA 6, HBD 2, PSA 83.98, QED 0.35
Compound (SMILES): O=C1CC[C@@H](N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1
InChIKey: WCEHIDWONYOKOJ-RUZDIDTESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 748.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 613.67, ALogP 3.89, HBA 8, HBD 3, PSA 159.79, QED 0.19
Compound (SMILES): Cc1ncc(NCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: IQNUJGAJYQZMTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.42, ALogP 3.85, HBA 5, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1OCCc1cn(-c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(-c3ccc(F)cc3)cc12
InChIKey: YGIDXKQVLBRLEZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin)
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 562.04, ALogP 9.08, HBA 3, HBD 1, PSA 51.46, QED 0.2
Compound (SMILES): COc1nnc(NC(=O)c2cc(OC(F)F)ncc2-c2cc(Cl)ncc2OC)s1
InChIKey: MIHTWFMZRNFYQG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 443.82, ALogP 3.52, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): O=C1COc2ccc(N3CC(CCNCC4Cc5cccc(F)c5C4)OC3=O)nc2N1
InChIKey: CLFHIUSNARCPIQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.45, ALogP 2.27, HBA 6, HBD 2, PSA 92.79, QED 0.69
Compound (SMILES): O=C(CN(Cc1ccco1)Cc1cccc2ccccc12)Nc1ccccc1
InChIKey: BOXOFOJEJMZKNH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 21750 nM (pChEMBL 4.659999847412109)
Descriptors: MW 370.45, ALogP 5.07, HBA 3, HBD 1, PSA 45.48, QED 0.49
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3cccc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: FOLVLIMYMKMNLQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 482.57, ALogP 3.37, HBA 8, HBD 2, PSA 136.06, QED 0.45
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)c(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: QHFPIICYYSKLKL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 345.36, ALogP 2.29, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CSc1ccc(Nc2ncnc3cc(-c4cccnc4Cl)sc23)cc1
InChIKey: YGLJUHZYDURHAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.92, ALogP 5.87, HBA 6, HBD 1, PSA 50.7, QED 0.35
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: LOXRLOVCEZFWHX-RYUDHWBXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.86, ALogP 3.58, HBA 5, HBD 2, PSA 68.24, QED 0.88
Compound (SMILES): CCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: ZHJOTKKKMXDPDR-UGNXYXNMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 778.91, ALogP 1.71, HBA 8, HBD 9, PSA 253.03, QED 0.15
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccc([N+](=O)[O-])c2)on1
InChIKey: LCBXBZBIIJCRPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 16070 nM (pChEMBL 4.789999961853027)
Descriptors: MW 406.44, ALogP 3.64, HBA 6, HBD 1, PSA 101.51, QED 0.5