lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)c(OC)c1
InChIKey: JRLCTCNKQQZBID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 77020 nM (pChEMBL 4.110000133514404)
Descriptors: MW 502.55, ALogP 3.92, HBA 7, HBD 2, PSA 115.31, QED 0.38
Compound (SMILES): C#CCCCCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.O=C(O)C(F)(F)F
InChIKey: DGTQEQXDVIIPOE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 391.39, ALogP 3.88, HBA 4, HBD 2, PSA 77.24, QED 0.53
Compound (SMILES): CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIKey: YEXJHPQKHOVSKT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 340.47, ALogP 3.01, HBA 4, HBD 1, PSA 57.06, QED 0.79
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(CF)C[C@H]43)c2)cn1
InChIKey: LNCNDCQMCRPPAO-IWMITWMQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.47, ALogP 3.02, HBA 7, HBD 2, PSA 102.49, QED 0.64
Compound (SMILES): N#Cc1ccc2nc(N3CC[C@@H]4CN(C#N)C[C@@H]43)[nH]c2c1
InChIKey: OHUIVSSPUYOFKQ-RISCZKNCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 278.32, ALogP 1.43, HBA 5, HBD 1, PSA 82.74, QED 0.8
Compound (SMILES): CSc1ccc(/C=N/c2ccc3oc(=O)ccc3c2)cc1
InChIKey: OFYBBBZAJKDRIN-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 172.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 295.36, ALogP 4.27, HBA 4, HBD 0, PSA 42.57, QED 0.41
Compound (SMILES): CCOC(=O)/C=C/c1c(O)c(O)cc(NS(=O)(=O)c2cccs2)c1SC
InChIKey: ZFHROTCNYNJYRO-VOTSOKGWSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.51, ALogP 3.26, HBA 8, HBD 3, PSA 112.93, QED 0.21
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12
InChIKey: MZVLQECJCSSXJD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length C-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 526.66, ALogP 3.28, HBA 6, HBD 3, PSA 119.05, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccccc1
InChIKey: BGGFFGQWLIJCFZ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 546.05, ALogP 5.81, HBA 7, HBD 2, PSA 118.37, QED 0.27
Compound (SMILES): CNS(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: QBCYWHLSAHDGHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.48, ALogP 3, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(F)cc(F)cc3c(=O)[nH]2)cc1
InChIKey: FHBYLOWAINBPRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.31, ALogP 3.1, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)nc(Cl)nc32)C1
InChIKey: KOCCHFAIPYNBNH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.96, ALogP 4.43, HBA 7, HBD 1, PSA 86.27, QED 0.36
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2cscn2)cc1
InChIKey: JMDBVUCEXMBAMZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 532.09, ALogP 4.38, HBA 6, HBD 1, PSA 88.6, QED 0.35
Compound (SMILES): c1ccc2c(c1)ccn1cncc21
InChIKey: ZAVXICQEZRMZHE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 168.2, ALogP 2.49, HBA 2, HBD 0, PSA 17.3, QED 0.5
Compound (SMILES): CCCCOc1nc(N)c2nc(O)n(CCCN3CCN(CC)CC3)c2n1
InChIKey: MNFDYUQDPAWMCR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.49, ALogP 1.32, HBA 9, HBD 2, PSA 105.56, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc(Nc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: FEMHLBIUWZWUNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.33, ALogP 1.8, HBA 8, HBD 2, PSA 102.29, QED 0.71
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCCN4CCOCC4)cc3[nH]c2=O)ccc1C#N
InChIKey: CWJLOFYZEOVYFQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.94, ALogP 3.38, HBA 7, HBD 2, PSA 99.61, QED 0.52
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccc[nH]c2=O)c1
InChIKey: KRDZTQJNZSBDLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.45, ALogP 3.82, HBA 5, HBD 2, PSA 98.22, QED 0.62
Compound (SMILES): C[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIKey: ZXMGACHEILAVEA-QFBILLFUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 406.46, ALogP 1.47, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): FCCOc1cccc(-c2cn(C3CN4CCC3CC4)nn2)c1
InChIKey: GSEMJTPMJBMBRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1962 nM (pChEMBL 5.710000038146973)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F
InChIKey: AIXJRQWFLUPULB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 442.49, ALogP 4.37, HBA 7, HBD 2, PSA 106.46, QED 0.26
Compound (SMILES): Cc1nncc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc12.O=C(O)C(F)(F)F
InChIKey: IKDPQOQACWYVNF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.46, ALogP 3.87, HBA 7, HBD 1, PSA 76.06, QED 0.68
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1cnn2ncccc12
InChIKey: SHZXQZOFWWHVSN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.46, ALogP 2.51, HBA 7, HBD 1, PSA 72.18, QED 0.54
Compound (SMILES): C[C@@H]1C[C@@H]2O[C@@]3(C[C@@]4(C)C(=C13)C=C[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]14C)O[C@H]2C(C)(C)O
InChIKey: ZUYNEWCDFCSDNK-ZQCSCMBKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 468.68, ALogP 5.98, HBA 4, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): COc1ccc(CNc2nn(C)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: PIYCHPWHYAMRIU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.33, ALogP 4.21, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CC[C@H](Nc1cc(C)nc(Nc2cccc(O)c2)n1)c1nccs1
InChIKey: RSSLBOVPXGJSKB-AWEZNQCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 341.44, ALogP 4.25, HBA 7, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CO[C@@H]1O[C@H](C[C@@H](C#Cc2cccc(C(N)=O)c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: QULANGMIIMEPMW-UFDDZYLRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 406.44, ALogP -0.57, HBA 7, HBD 5, PSA 165.33, QED 0.36
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCN2CCc3ncsc3CC2)CC1
InChIKey: PGKOALRXUFBZNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.52, ALogP 2, HBA 5, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: GPORAMICNFYEOI-KEAHXZLPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 841.03, ALogP 9.12, HBA 10, HBD 2, PSA 143.06, QED 0.13
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)c1ccccc1
InChIKey: VLIWRKCRUPBCQS-UILWBTOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.52, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: SYLLRTIWLREHLE-AREMUKBSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 524.02, ALogP 7.52, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): Nc1ncc2ccn(-c3ccnc(C#CC4(O)CCC4)c3)c2n1
InChIKey: JXIRKKOAAHMSKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 305.34, ALogP 1.66, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): CC(C)(CN1CCOCC1)Nc1cc(-c2ccncc2F)nc2cnccc12
InChIKey: GKZAYEJWXNQDAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.46, ALogP 3.35, HBA 6, HBD 1, PSA 63.17, QED 0.73
Compound (SMILES): O=c1[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: YWXWHMFUKATDEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 449.65, ALogP 5.57, HBA 5, HBD 1, PSA 48.99, QED 0.23
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc2c(c1)OCO2
InChIKey: KJLIRGDIHDNRBJ-XMHCIUCPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated calcium flux measured after 10 mins by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.88, ALogP 3.71, HBA 7, HBD 0, PSA 61.64, QED 0.6
Compound (SMILES): O=C(c1cc2cnccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: WMVHTQXTTPNPRU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IZUZPOCXQFFUMZ-CEYBZXHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2914.53
Compound (SMILES): Cn1c(CCCCN2CCN(c3ccccc3)CC2)nc2c(sc3ccccc32)c1=O
InChIKey: NJEHVLUSFSVOFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 432.59, ALogP 4.29, HBA 6, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: LOYBCXQJTCEQJU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 538.63, ALogP 2, HBA 8, HBD 2, PSA 133.39, QED 0.35
Compound (SMILES): C=CCOc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: HGMLSPGVTOYLLX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.37, ALogP 2.01, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)c1
InChIKey: LRXDFHYDWBBBKI-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.03, ALogP 4.7, HBA 6, HBD 1, PSA 67.18, QED 0.5
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: RPOPYKKGIIBSJR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 2497.3 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC[C@H]2F)c(N2CCOCC2)c1
InChIKey: HVTUZZBOLLPTQC-NOZRDPDXSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF in human Calu6 cells assessed as reduction MEK phosphorylation measured after 1 hr by sandwich ELISA
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.55, ALogP 5.07, HBA 7, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccc(OC(F)F)cc2)CC1
InChIKey: UPUXORPCNKWLDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.51, ALogP 2.87, HBA 9, HBD 1, PSA 108.54, QED 0.51
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: FKKDALJRRYJPCE-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 2861 nM (pChEMBL 5.539999961853027)
Descriptors: MW 527.58, ALogP 1.78, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2cccc(F)c2)c2ccc(F)cc2)CC1
InChIKey: TWCRFNBRBHKABU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 509.6, ALogP 4.41, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): O=c1[nH]c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2c(=O)n1O
InChIKey: XSIVNPPIFLZSOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.39, ALogP 1.88, HBA 6, HBD 3, PSA 121.26, QED 0.47
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1N)c1cc-2ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IUBLYWIOJOCGNW-MJPDGKJBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 606.06, ALogP 5.72, HBA 8, HBD 4, PSA 153.26, QED 0.23
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(C(C)C)cc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: MHPNMMZWXYFCTP-NFEUNQTHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 804.94, ALogP 6.95, HBA 11, HBD 1, PSA 163.84, QED 0.09
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cccc(OCCCCCN3CCCCCC3)c2)cc1
InChIKey: CCVANCIJOHGOIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 337.51, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): Cc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2F)c1
InChIKey: YEHNNQAMZJLFIZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 435.43, ALogP 3.8, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: AVTPXUYOKMVCFB-FAFIDUEOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 834.98, ALogP -3.54, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): NC(=O)c1ccc(N2CCC(Cc3nnc(CO)n3-c3ccccc3)CC2)nc1
InChIKey: CVSWYJGGEFZXDJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 isoform2 (158 to end residues) expressed in Escherichia coli using methylated peptide as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 30 mins by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 392.46, ALogP 1.71, HBA 7, HBD 2, PSA 110.16, QED 0.66
Compound (SMILES): COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cn1
InChIKey: QWGHASDPDLQLAP-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.37, ALogP 3.18, HBA 5, HBD 1, PSA 83.89, QED 0.8
Compound (SMILES): Cc1c(CCC(=O)N2CCCC2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIKey: AEVYTKKOGUOZJH-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DprE1 using FPR as substrate preincubated for 6.5 hrs followed by substrate addition by resazurin dye-based spectrofluorimetric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.41, ALogP 2.52, HBA 4, HBD 1, PSA 81.37, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: XPBSEJQFVAFJAY-QVCZTROISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2560.97
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCSC(=S)N4CCN(C(C)C)CC4)cc3)ncc2F)c1
InChIKey: ZIWVMVHFCIDURY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 609.8, ALogP 6.04, HBA 9, HBD 3, PSA 94.65, QED 0.13
Compound (SMILES): CCCCCCOc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C
InChIKey: QHWCCEJWBSIQAP-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.4, ALogP 4, HBA 4, HBD 1, PSA 76.74, QED 0.58
Compound (SMILES): COc1cc2ncnc(C(=O)c3ccc(F)cc3)c2cc1OC
InChIKey: BQLQAPZYCBHOEH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.3, ALogP 3.02, HBA 5, HBD 0, PSA 61.31, QED 0.69
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SXJIYDBGBMJGFD-CMFWCFCVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2845.43
Compound (SMILES): O[C@@H]1c2ccncc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: SXSSPSBEERTCTN-QXAKKESOSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 303.37, ALogP 3.14, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ncc(C)s2)c1
InChIKey: ALCCCKJHMCHILS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 290.39, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PMAQOBRYLATYAV-MULYCCQGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2851.52
Compound (SMILES): COC(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1N
InChIKey: ONQKNXVMVAMILB-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 290.27, ALogP 2.99, HBA 5, HBD 1, PSA 65.21, QED 0.82
Compound (SMILES): O=C(OC[C@H](OC(=O)c1ccc(O)c(O)c1O)[C@@H]1O[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: ZUBZYPHFGPTINH-WFOJUAIASA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(CO)ccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: SEMBDLPSOKFHJE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.42, ALogP 1.87, HBA 6, HBD 6, PSA 174.19, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VHPBLNJPILTUSD-OUUJSUSCSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1991.37
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCc3ccc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: LUNKLDKBYYSMBI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.65, ALogP 3.1, HBA 5, HBD 2, PSA 76.12, QED 0.51
Compound (SMILES): C#CCN1CCCC(CCc2cc(F)c(F)cc2F)C1
InChIKey: JBEUCYJIWVUXBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 11229.4 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.32, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: RHERTABQXILYQY-DHVBVWMQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10.67 nM (pChEMBL 7.96999979019165)
Descriptors: MW 2362.79
Compound (SMILES): CC(=O)c1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1Oc1cnc(N)s1
InChIKey: MEHBUNGTKCSOTD-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 454.33, ALogP 4.15, HBA 8, HBD 1, PSA 102.59, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccc(Br)cc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: IFMKIYAEAJYEFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 177.2 nM (pChEMBL 6.75)
Descriptors: MW 596.49, ALogP 4.1, HBA 9, HBD 2, PSA 149.51, QED 0.2
Compound (SMILES): COc1ccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)NO)cc3)c2=O)cc1
InChIKey: BRPFEMHATQFLIK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 7374 nM (pChEMBL 5.130000114440918)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: BIDMKVFDCZSPSM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.41, ALogP 3.97, HBA 7, HBD 2, PSA 140.78, QED 0.31
Compound (SMILES): Cn1c2ccc(-c3cccc(C#N)c3)cc2c2cc(-c3cccc(C(=N)N)c3)ccc21
InChIKey: JMUVPYPQEOZRRK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.49, ALogP 5.82, HBA 3, HBD 2, PSA 78.59, QED 0.3
Compound (SMILES): CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: QHCQSGYWGBDSIY-HZPDHXFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN 55212-2 from human CB2 receptor incubated for 120 mins by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 300.44, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CSc1ccc2cc([C@@H](C)C(=O)O)ccc2c1
InChIKey: DZFJDDMBLJXLJL-SECBINFHSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.33, ALogP 3.75, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): c1csc(Oc2ccc(Nc3nc(N4CCOCC4)nc4c3ncn4C3CCCC3)cc2)n1
InChIKey: ZFOOHCKOTXDSBU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.57, ALogP 4.77, HBA 10, HBD 1, PSA 90.22, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCO3)cccc12
InChIKey: LKJSESLLXWLITE-UXMRNZNESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 3.76, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1
InChIKey: QYBYHULZZSKXIJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using Luciferin-PPXE as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins by luminometric method
Measurement: IC50 = 1022.3 nM (pChEMBL 5.989999771118164)
Descriptors: MW 497.5, ALogP 2.83, HBA 8, HBD 2, PSA 113.49, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)Oc1cc(Cl)cc(Cl)c1)C(=O)C(F)(F)F
InChIKey: JGOCNWWUBLOJSN-AIQXTLEGSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 665.54, ALogP 6.44, HBA 5, HBD 1, PSA 84.94, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2-c1ccccc1
InChIKey: WVUFIMIAGQTYCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 595.63, ALogP 7.73, HBA 6, HBD 2, PSA 101.9, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1Cl.O=C(O)C(F)(F)F
InChIKey: FJNAPDLINTUWNE-JIDHJSLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 422.96, ALogP 4.44, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: GICFMGHNTWVVNW-VUASAVKBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2630.08
Compound (SMILES): N=C(N)c1cccc(S(=O)(=O)n2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIKey: GAZBWLVUVUVGGE-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 507.21, ALogP 4.84, HBA 4, HBD 2, PSA 88.94, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3ccc(NC4CCN(C)CC4)cc3)[nH]n2)cc1OC
InChIKey: OVNZXRKXNRIVBK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 63.65 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.53, ALogP 3.85, HBA 6, HBD 3, PSA 91.51, QED 0.52
Compound (SMILES): Fc1ccc(-c2cn(C3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): CCCCc1nc(CC(C)C)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LDLYNKUKWJPFHZ-AREMUKBSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.81, ALogP 7.05, HBA 5, HBD 3, PSA 84.22, QED 0.17
Compound (SMILES): O=C1C=C/C(=N/Nc2ccc([N+](=O)[O-])cc2Cl)C=C1C(=O)Nc1cccc(Cl)c1
InChIKey: IRUCTMUVKDPOSM-QRVIBDJDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (48 to 95 residues)-NS3 (1 to 185 residues) expressed in Escherichia coli BL21 Rosetta (DE3) incubated for 30 mins followed by Abz-RRRRSAG-nTyr substrate addition
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 431.24, ALogP 4.37, HBA 6, HBD 2, PSA 113.7, QED 0.32