lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CCCC1
InChIKey: FICCKZPDRHVIJH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 478.52, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): CC(CN(C(=O)c1cccs1)c1ccccn1)N1CCN(c2ccccc2)CC1
InChIKey: PCVBTCUDIGYBMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.56, ALogP 4, HBA 5, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): Nc1ccc(CNc2ccncc2)c(F)c1
InChIKey: UBSRKLHDVVEBBH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 217.25, ALogP 2.42, HBA 3, HBD 2, PSA 50.94, QED 0.78
Compound (SMILES): O=C1c2c(ccc(O)c2O)CCn2cccc21
InChIKey: JMNJPYCSMAUBCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins by Ellaman's method
Measurement: IC50 = 50490 nM (pChEMBL 4.300000190734863)
Descriptors: MW 229.24, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.68
Compound (SMILES): CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: JVISIDUCQNAVTF-HOCLYGCPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 425.49, ALogP 2.16, HBA 9, HBD 3, PSA 114.58, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cc(N5CCN(C)CC5)ccn4)C3)c2)cc1.Cl.Cl
InChIKey: DWBUZLJJVRSQOG-WLOLSGMKSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 540.67, ALogP 3.35, HBA 6, HBD 2, PSA 97.88, QED 0.5
Compound (SMILES): O=C(CBr)C1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIKey: MCCARFAICRWFBH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDM cells assessed as reduction in IL-1beta production
Measurement: IC50 = 116.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 267.04, ALogP 0.61, HBA 5, HBD 0, PSA 103.35, QED 0.32
Compound (SMILES): CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(N)=O)c12
InChIKey: DVDOWWFOHIHAOM-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 298.26, ALogP 2.43, HBA 3, HBD 1, PSA 65.09, QED 0.88
Compound (SMILES): COc1cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)ccc1CNC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: HISPQXKGBMUIPU-MTJYQENUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 750.68, ALogP 6.26, HBA 10, HBD 1, PSA 122.5, QED 0.09
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12
InChIKey: FRYNBCGGFZPXED-FSGOGVSDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 595.66, ALogP 7.4, HBA 7, HBD 1, PSA 97.27, QED 0.15
Compound (SMILES): COc1c(COc2ccc(CN3CCC[C@@H]3C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: GFXNAJHBRKIUJM-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 548.64, ALogP 6.44, HBA 6, HBD 1, PSA 92.02, QED 0.23
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: YDXGLXSGGLHGPG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 835.92, ALogP 4.22, HBA 12, HBD 2, PSA 189.03, QED 0.22
Compound (SMILES): COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIKey: RRLNDAGZFQOBBH-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 595.7, ALogP 3.42, HBA 9, HBD 3, PSA 132.55, QED 0.27
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@H]1CNC[C@H](CO)C1
InChIKey: XCPILZLSNRMARV-CRAIPNDOSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.93, ALogP 2.48, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3F)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: BAEACEJQGDZUDJ-MHWRWJLKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.43, ALogP 4.45, HBA 5, HBD 1, PSA 82.86, QED 0.65
Compound (SMILES): COc1ccc(-c2nccc3ccc(Cc4ccccc4)cc23)cc1
InChIKey: FKNSMWDHJFGJIK-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum Itg2 trophozite extracts FP-2 using Z-phe-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 5.5, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): O=C(NCc1cn2ccc(C(Cc3ccccc3)N(CC3CCC3)CC3CCC3)cc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UDURYCPEWCRAEU-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 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 574.73, ALogP 5.46, HBA 7, HBD 1, PSA 84.01, QED 0.23
Compound (SMILES): Cn1cc[n+](C)c1Cl
InChIKey: LHTLRZAQHITLCY-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 131.59, ALogP 0.5, HBA 1, HBD 0, PSA 8.81, QED 0.45
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2ccnc(-n3ccnc3)n2)CC1
InChIKey: VRVSWYDJPDMHMT-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.4, ALogP 1.37, HBA 7, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): C[C@H](CO)Nc1nc(OCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: BVKQTONZIDNKTM-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 336.3, ALogP 1.4, HBA 7, HBD 3, PSA 108.84, QED 0.62
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccccc1Cl
InChIKey: KJKPPWDQIYGDKU-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): CCOC(=O)c1nc(NCc2cc(OC)ccc2OC)c2c(CC)noc2n1
InChIKey: GZYJFFAHIAAPJN-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.41, ALogP 2.99, HBA 9, HBD 1, PSA 108.6, QED 0.58
Compound (SMILES): NCC/C=C/[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NFBCBNKSHLVTSS-SNKVCABPSA-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 = 568 nM (pChEMBL 6.25)
Descriptors: MW 384.23, ALogP 0.3, HBA 8, HBD 4, PSA 132.44, QED 0.56
Compound (SMILES): Nc1nc2c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
InChIKey: SDXLEIDIYQSYQN-KGICCARTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 616.11, ALogP 5.32, HBA 9, HBD 2, PSA 92.43, QED 0.31
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(F)F)cc4)cc23)c1
InChIKey: BAENLCOORYABGD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.43, ALogP 5.51, HBA 3, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cncc(OCCF)c2)cc1Cl
InChIKey: QQFRNJFVBOYLNM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.7, ALogP 3.62, HBA 3, HBD 0, PSA 45.91, QED 0.86
Compound (SMILES): CC1(C)CC(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)C1
InChIKey: HVFWGIVFJJTGDI-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 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.54, ALogP 2.8, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCC(O)c2ccccc2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: VJSWTUJGZJKHBM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 468.54, ALogP 2.46, HBA 8, HBD 5, PSA 148.16, QED 0.25
Compound (SMILES): COc1cc(F)c(/N=N/c2c(F)cc(C(=O)Nc3ccccc3N)cc2F)c(F)c1
InChIKey: QXRLGMWYTMNWST-BYYHNAKLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.35, ALogP 5.5, HBA 5, HBD 2, PSA 89.07, QED 0.33
Compound (SMILES): Cc1ccc(CNc2nc(NC[C@@H](C)N)nc3c2cnn3C)cc1Cl
InChIKey: FTLCUYRHXKKNOB-LLVKDONJSA-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 = 664.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 359.87, ALogP 2.7, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)Nc1ccc(NC(=O)/C=C/c2cc(O)ccc2O)cc1
InChIKey: OIFFEOOJZPKENR-NJDSBKIZSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wildtype alpha-synuclein (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3) cells assessed as decrease in relative fluorescence intensity incubated for 72 hrs by ThT dye based fluorescence spectrophotometric analysis relative to control
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.43, ALogP 3.81, HBA 6, HBD 6, PSA 139.12, QED 0.26
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: LAJCSSWPGDDWCX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.38, ALogP 3.06, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): NCCCNC(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PFWXIFMXYVCTQE-CGZJSAOLSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 726.71, ALogP -4.54, HBA 20, HBD 10, PSA 346.31, QED 0.05
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3cc(NC(=O)c4ccccn4)cc(c23)C1=O
InChIKey: KNCBJZSKAIQFIS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human FTO assessed as reduction in enzyme-mediated demethylation of m6A-ssDNA incubated for 2 hrs by PAGE analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.43, ALogP 2.64, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc([S+]([O-])CC(=O)O)cc2)c1
InChIKey: MNEZFJYCAMIMED-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 75.85 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.49, ALogP 4.74, HBA 3, HBD 1, PSA 69.59, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)SCCOP1(=O)OC[C@@H]2O[C@H](n3cnc4ncnc(N)c43)C[C@H]2OP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4ncnc(N)c43)C[C@@H]2O1
InChIKey: JACGZEJSYCJGIA-QAFJFTLSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 914.9, ALogP 5.08, HBA 24, HBD 2, PSA 281.36, QED 0.15
Compound (SMILES): C[C@@H](NCC1CN(c2cccc(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: BQIOLVWGBPTQJU-XPJVCIPQSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.53, ALogP 5.79, HBA 4, HBD 2, PSA 61.8, QED 0.4
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)ccc1Cl
InChIKey: PERZLOMYSAAIKC-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 367.8, ALogP 3.87, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: WKCLLRPFCAPVDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.49, ALogP 2.92, HBA 5, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): c1ccc(Oc2cccc(NCc3ccc(OCCCN4CCCCC4)cc3)c2)cc1
InChIKey: HTQMSXGUVTXEIW-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.57, ALogP 6.35, HBA 4, HBD 1, PSA 33.73, QED 0.39
Compound (SMILES): C[C@H](Nc1ncnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: KETLJEMYQCTPSI-OJMQJXDZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of human sigma 2 receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.41, ALogP 2.23, HBA 8, HBD 4, PSA 112.66, QED 0.48
Compound (SMILES): COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OCC(C)(C)C(F)(F)F)s1
InChIKey: ULUCITPKXITSSM-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 6.699999809265137)
Descriptors: MW 484.48, ALogP 5.28, HBA 7, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cnc(CNC4CCOCC4)cc3OC)c12
InChIKey: USMXRTAFTGQCQY-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 484.61, ALogP 2.09, HBA 11, HBD 4, PSA 145.26, QED 0.3
Compound (SMILES): Cc1cnc(OCc2nnn(-c3cccc(C(F)F)c3)c2C)nc1
InChIKey: VCMPLIZYKYHCOI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 331.33, ALogP 3.19, HBA 6, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): CC(C)C[C@@H](O)C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: CKLPUUUDQOULDZ-AIEDFZFUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 533.47, ALogP 1.29, HBA 6, HBD 3, PSA 125.04, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1O
InChIKey: ZGEGCUTVTCXTGF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 44.25 nM (pChEMBL 7.349999904632568)
Descriptors: MW 451.4, ALogP 2.64, HBA 5, HBD 3, PSA 119.83, QED 0.64
Compound (SMILES): O=C(CCCc1ccccc1)NCCc1ccc(O)c(O)c1
InChIKey: QXAVAHXJLMSIGP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 299.37, ALogP 2.78, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1c(C(C)C)cccc1C(C)C)[C@@H]23
InChIKey: XGCWAAZQXCVHTC-BAGOZOHOSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.69, ALogP 6.83, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CC2CCC(C1)N2c1ccccc1
InChIKey: UTWQHMYNJYWGES-UHFFFAOYSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.57, ALogP 2.73, HBA 8, HBD 2, PSA 113.68, QED 0.57
Compound (SMILES): CN1CCC[C@H]1COc1nc2c(c(N3CCC4C(=O)OC4C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIKey: VKLRGERKXJSQFY-LGQZFRORSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Reversible inhibition of GDP-bound recombinant human KRAS G12S mutant assessed as inhibition constant by mass spectrometry analysis
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 534.06, ALogP 4.07, HBA 8, HBD 0, PSA 71.03, QED 0.45
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccccc1
InChIKey: FAJFZWRIIDOQRK-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.5, ALogP 2.56, HBA 8, HBD 1, PSA 89.98, QED 0.47
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(Br)cc1F
InChIKey: WIXFWLWNLQJGAI-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 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 629.49, ALogP 3.46, HBA 9, HBD 4, PSA 158.19, QED 0.17
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: KXPWKGJRRAYUJU-UNKWROQRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 454.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 606.68, ALogP 2.11, HBA 12, HBD 5, PSA 160.58, QED 0.16
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC=C(C)C
InChIKey: JWRCWVHWZMJADV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 398.49, ALogP 2.48, HBA 8, HBD 1, PSA 89.98, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1/N=C1\CN(CC)C(=N)N1.Cl
InChIKey: NLERNIRTBJPSJG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.37, ALogP 2.7, HBA 2, HBD 2, PSA 51.48, QED 0.87
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIKey: VMBRRMNXXVZGCB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.42, ALogP 4.28, HBA 4, HBD 2, PSA 65.04, QED 0.58
Compound (SMILES): CN(Cc1cccs1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: OTCCEZQIYQQHEG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 351.44, ALogP 3.21, HBA 6, HBD 2, PSA 77.93, QED 0.58
Compound (SMILES): N#C/C=C/c1ccc2c(S(=O)(=O)n3nc(Nc4ccc(C#N)c(Cl)c4)nc3N)cccc2c1
InChIKey: RXXGEBPXQBMTIJ-NSCUHMNNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.92, ALogP 4.06, HBA 9, HBD 2, PSA 150.48, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: HKMUULSLHVOHMZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 795.86, ALogP 3.66, HBA 12, HBD 3, PSA 197.82, QED 0.15
Compound (SMILES): Cn1cc(-c2ccc3c(n2)CCCN3c2n[nH]c3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc23)cn1
InChIKey: HIKPKPFUMNTDIN-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 532.66, ALogP 4.08, HBA 9, HBD 2, PSA 117.67, QED 0.36
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCC(O)CC2)c1
InChIKey: JVLIPCVTRVGLIW-BQYQJAHWSA-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 = 76470 nM (pChEMBL 4.119999885559082)
Descriptors: MW 452.6, ALogP 2.99, HBA 7, HBD 2, PSA 88.1, QED 0.26
Compound (SMILES): COc1ccncc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)[C@H](C(=O)NCc2ccc(F)s2)C1.Cl
InChIKey: QTHCIQCCJBJKAU-FYZYNONXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 523.42, ALogP 4.25, HBA 6, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): COc1cc(C(=O)N(CC[C@H]2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OCCOCCOCCNC(=O)CCCCCNC(=O)CCC2=[N+]3C(C=C2)Cc2c(C)cc(C)n2[B-]3(F)F)c1OC
InChIKey: DOOLDJOWYWWTSW-IPSFVGBJSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to NanoLuc tagged human wild type ACKR3 expressed in HEK293G cells using furimazine as NanoLuc substrate preincubated for 1 hr in dark in presence of (R)-N-(3-(2-fluorophenyl)-2methylallyl)-3,4,5-trimethoxyN-(2-(1-methylpyrrolidin-2yl)ethyl)benzamide followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 976.99
Compound (SMILES): CC(C)Oc1cncc(-c2ccc3cnc(C(=O)NCC4CCOCC4)n3c2)c1
InChIKey: HHJCFPYPXNXIIT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.48, ALogP 3.34, HBA 6, HBD 1, PSA 77.75, QED 0.69
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](N(C)C(=O)[C@@H](C)O)CC3)cc2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: JVLAKTZEBLZHSJ-YVWKXTFCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length his-tagged IRAK4 expressed in insect cells using KKARFSRFAGSSPSQSSMVAR as peptide substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by LC-MS/MS analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.59, ALogP 3.12, HBA 8, HBD 2, PSA 118.69, QED 0.51
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc(OC)c(OC)c3)n[nH]c2n1
InChIKey: APIFUYIAGVGPMS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4.842 nM (pChEMBL 8.3100004196167)
Descriptors: MW 587.73, ALogP 5.64, HBA 10, HBD 2, PSA 109.89, QED 0.24
Compound (SMILES): CC(=O)Nc1cn2cc(-c3ccc(CNC(=O)c4cc(F)ccc4OCC4CCCC4)nc3)ccc2n1
InChIKey: PTODIZBSDYALCK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 4.99, HBA 6, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2c(C)ccc4c2cnn4C)n3C)C[C@@H]1CC#N
InChIKey: ULEHWNAPBJLYKI-VXKWHMMOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.7, ALogP 3.42, HBA 10, HBD 0, PSA 108.34, QED 0.31
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)c(F)c2)cc1
InChIKey: PLBLPVRNCSBOJY-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 604.46, ALogP 6.54, HBA 6, HBD 2, PSA 113.45, QED 0.2
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccnc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: KFRBOBRBSVXCQN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.26, ALogP 4.24, HBA 6, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5ccc(C(=O)N6CCOCC6)cc5)c4C)nc23)C1
InChIKey: DEMLPSYWHXUJGZ-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 656.61, ALogP 4.1, HBA 8, HBD 2, PSA 125.45, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: TWNBFLYFNRTBNB-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): COc1ccccc1-c1ccc(C(C)C(=O)O)cc1C
InChIKey: MMXTYSPDHINYGD-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 = 4875 nM (pChEMBL 5.309999942779541)
Descriptors: MW 270.33, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CN1CCN(c2nc(N)nc(C[Se]Cc3ccccc3)n2)CC1
InChIKey: WAEJJMMPQBTBEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nncs1
InChIKey: BOOCGYQJICPSDC-VIFPVBQESA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.4, ALogP 1.99, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCC(C)(C)c3ccccc3)n2)cc1OC
InChIKey: QLAJTJJYMOBKLR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.43, ALogP 3.46, HBA 6, HBD 1, PSA 86.48, QED 0.67
Compound (SMILES): COc1cc(CN(C)CC23CC4CC(CC(C4)C2)C3)ccc1C(=O)NO
InChIKey: WZYVYKLZGBKAKL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.48, ALogP 3.46, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CC(=O)N1CCc2cc(C#N)ccc21
InChIKey: RQPMUCQYHHAHPC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.21, ALogP 1.47, HBA 2, HBD 0, PSA 44.1, QED 0.62
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2([C@@H]3CCOC3)CC2)s1
InChIKey: PHBJJTJOIUTGMZ-CYBMUJFWSA-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 487.97, ALogP 4.17, HBA 9, HBD 1, PSA 108.35, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)n1nc(C2CCCCC2)nc1NCc1ccccc1
InChIKey: IFBAVXLTVQJQBJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 4.64, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): Fc1ccccc1C(CCCc1c[nH]cn1)c1ccccc1
InChIKey: CMDFGVZIHQTFFQ-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 = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.37, ALogP 4.7, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2c(C)cn3CC2CCCCC2)c2c1CCCC2
InChIKey: FHXUJAUNZJKJPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 591.76, ALogP 6.18, HBA 5, HBD 3, PSA 104.68, QED 0.22
Compound (SMILES): Cc1nnc(NC(=O)c2cccc([C@H]3C[C@@H]3NCC3CC3)c2)s1
InChIKey: WJUINCYWBXZRNH-CABCVRRESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.44, ALogP 2.95, HBA 5, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): Cc1nc2nc(C)c(CCNC(=O)c3cnc(-c4ccc([C@@H]5COCCN5C)cc4)cn3)c(C)n2n1
InChIKey: DAUHHTOYKNQLRC-DEOSSOPVSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.58, ALogP 2.48, HBA 9, HBD 1, PSA 110.43, QED 0.44
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5sc(C)nc5C)cccc34)CC2)s1
InChIKey: DYHPWCVLZAKILQ-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 616.8, ALogP 4.12, HBA 12, HBD 2, PSA 142.54, QED 0.3
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2Cl)cccc1-c1ccccc1
InChIKey: MIJUUYCKRWDAHU-GKQLRZBTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of GST-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) interaction by HTRF binding assay relative to control
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 863.52, ALogP 8.05, HBA 8, HBD 4, PSA 144.82, QED 0.05
Compound (SMILES): CC(=O)N1CCc2c1ccc(Cl)c2Cl
InChIKey: FSLARAPYXMNEFP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 230.09, ALogP 2.9, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): OCc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIKey: ACFWCPZFEIDRAM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 330.39, ALogP 3.73, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): Nc1ccc(C(CCCc2c[nH]cn2)c2ccc(N)cc2)cc1
InChIKey: MYTOEUQKNBHSLE-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 = 26001.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 306.41, ALogP 3.73, HBA 3, HBD 3, PSA 80.72, QED 0.61
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3cc(O)ccc3c2)n2cnnc2)cc1
InChIKey: WYECMRZCCHOZIB-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.37, ALogP 3.48, HBA 6, HBD 1, PSA 77.97, QED 0.61