lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCc2ccc(OCc3ccccc3F)cc2O1
InChIKey: ZUUFCMKMVGYNGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 272.27, ALogP 3.26, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JBBLTTHCJUGAGS-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3424.9
Compound (SMILES): O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1ncccc1F)[C@@H]1CCCNC1
InChIKey: CNVDHFMMEIAAPT-GOSISDBHSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.46, ALogP 3.33, HBA 6, HBD 1, PSA 75.42, QED 0.55
Compound (SMILES): Fc1cccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: LMANNKSMZSAGEQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 508.51, ALogP 3.81, HBA 8, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)N(CC)/C(=C/C(C)=O)S2
InChIKey: ONBVYCYXZOZZNN-PDGQHHTCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.5, ALogP 4.72, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1cc2c(s1)CCCn1ncc(Cl)c1-2
InChIKey: OJONKAYKMAYMQV-QVNYQEOOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 444.96, ALogP 4.23, HBA 5, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1CCCC2
InChIKey: AIEGWYRRGJXQAX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate by spectrophotometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 299.35, ALogP 3.57, HBA 4, HBD 2, PSA 81.32, QED 0.89
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccccc3)c(=O)n12
InChIKey: VKCKYKMOHLANBC-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CCOc1cncc(-c2cnc(NC(=O)C(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: DBQVNYJSALPBTC-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 501.54, ALogP 2.9, HBA 9, HBD 2, PSA 148.95, QED 0.43
Compound (SMILES): C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(C#N)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: MVTIDRDQIASZTR-ZDUSSCGKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 491.48, ALogP 0.53, HBA 9, HBD 2, PSA 134.14, QED 0.59
Compound (SMILES): COc1ccccc1-c1cnc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1
InChIKey: WQVCWHRRWQSKSD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT receptor (unknown origin)
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 466.59, ALogP 4.65, HBA 6, HBD 1, PSA 81.07, QED 0.38
Compound (SMILES): CC(C)(c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1)C(F)(F)F
InChIKey: KVGTWUGUDPNRGC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 584.6, ALogP 5.93, HBA 7, HBD 3, PSA 117.54, QED 0.22
Compound (SMILES): O=C(CC[C@@H]1CCCCN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: LTUOFKFLZDKSRD-HNNXBMFYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.671 nM (pChEMBL 9.170000076293945)
Descriptors: MW 533.48, ALogP 3.09, HBA 7, HBD 1, PSA 98.32, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCCC4)cc3)c2c1
InChIKey: HRCTYAITXIJXED-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 375.47, ALogP 5.06, HBA 5, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc4[nH]ncc24)CCC(F)(F)C3)nc1
InChIKey: RPLMAVCTDNZWET-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.34, ALogP 3.6, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)nn1
InChIKey: TUUAGVXFQGLUBD-ZYVNXHDBSA-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 = 460.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 665.75, ALogP 4.26, HBA 12, HBD 3, PSA 142.24, QED 0.19
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)o3)n(C/C=C/Cn3c(NC(=O)c4cnc(C)o4)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIKey: SLSXLDQYYYCDRO-SNAWJCMRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 726.71, ALogP 2.71, HBA 15, HBD 5, PSA 270.77, QED 0.08
Compound (SMILES): O=C(O)c1nccn1CCc1ccc(Cl)cc1
InChIKey: YTYDQDGAQVJVGG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.69, ALogP 2.48, HBA 3, HBD 1, PSA 55.12, QED 0.91
Compound (SMILES): O=Cc1cc(Cl)ccc1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: AUHAXLFMSMJTNW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 284.71, ALogP 3, HBA 4, HBD 1, PSA 71.53, QED 0.75
Compound (SMILES): CC(=O)N1CCc2sccc2C1c1cccc(C)n1
InChIKey: WEYDVTZLNWBWMY-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 13380 nM (pChEMBL 4.869999885559082)
Descriptors: MW 272.37, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc(-c5ccccc5)cc4)c3n2)cn1
InChIKey: BSLPBURLNPCIJV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.56, ALogP 5.48, HBA 6, HBD 0, PSA 56.07, QED 0.29
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4cnc(-c5ccc(CN6CCN(C)CC6)cc5)cn4)C3)c(C)n2n1
InChIKey: JFDRDXABJWRVBI-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 511.68, ALogP 3.32, HBA 9, HBD 0, PSA 78.58, QED 0.39
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: CMYKJGDYUHXLMR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.91, ALogP 2.78, HBA 7, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): O=C(CF)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: AZSXOQSYRMGNPE-VXKWHMMOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum trophozite extracts FP-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.53, ALogP 2.3, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): Cn1ncc2c(NC(C)(C)CCO)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: CZNKTEBUMZJUPZ-HNNXBMFYSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.47, ALogP 2.05, HBA 8, HBD 4, PSA 113.91, QED 0.48
Compound (SMILES): N#CSc1cc(O)c2nc(N)sc2c1
InChIKey: SYJJJKLCCXFULV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of N-terminal hexa-histidine tagged NSD1 SET domain (1852 to 2105 residues) (unknown origin) expressed in Escherichia coli incubated for 2 hrs by ITC method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 223.28, ALogP 2.16, HBA 6, HBD 2, PSA 82.93, QED 0.57
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCN3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GRPNYYUBRUZQAG-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 445.53, ALogP 1.5, HBA 8, HBD 3, PSA 104.83, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: NVPMMBQJMQQEOB-UHFFFAOYSA-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 based Ellman's method
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 631.64, ALogP 7.8, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: SHHYTLLZKNDADI-MDWZMJQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.36, ALogP 2.65, HBA 6, HBD 2, PSA 116.92, QED 0.77
Compound (SMILES): Cc1ccncc1-c1ccc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2c1
InChIKey: MZNMMWQFWMPZIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 409.54, ALogP 5.55, HBA 5, HBD 1, PSA 53.94, QED 0.48
Compound (SMILES): O[C@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: AKEIPQPMHFRMTN-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 485.39, ALogP 4.36, HBA 8, HBD 3, PSA 99.09, QED 0.46
Compound (SMILES): C[C@@H](CCCn1ccc2cc(-c3ncc(Cl)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: VANBFQFRAKHTKC-NSHDSACASA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by incubation with probe for 1.5 hrs by MSD electrochemiluminescent assay
Measurement: IC50 = 0.188 nM (pChEMBL 9.729999542236328)
Descriptors: MW 537.91, ALogP 4.22, HBA 8, HBD 3, PSA 131.58, QED 0.3
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1
InChIKey: ZSBPEMYSEGRXDP-NSCUHMNNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H ]rosiglitazone from human PPARgamma by radioligand binding assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 257.25, ALogP 1.94, HBA 5, HBD 1, PSA 80.4, QED 0.67
Compound (SMILES): COc1nnc(NC(=O)c2cn3c(C)ncc3cc2-c2cc(Cl)ncc2OC)s1
InChIKey: UZHFYLBXECALDH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 430.88, ALogP 3.48, HBA 9, HBD 1, PSA 103.53, QED 0.48
Compound (SMILES): C=C(C)c1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: IYEWEAROINEPMA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.58, ALogP 3.79, HBA 7, HBD 2, PSA 126.83, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: CTTTWQKKUADUSN-VSIYCIADSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1910.33
Compound (SMILES): O=C(NCc1cn(-c2cc(Cl)ccn2)nn1)c1cc(-c2cccc3ncccc23)ccc1Cl
InChIKey: VNWKOJCFXVMTLS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 475.34, ALogP 5.11, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccncc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CEVDABWQPPLQRG-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.42, ALogP 5.35, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: HTKZVRGBBRJGKS-DJNXLDHESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 501.55, ALogP 1.68, HBA 9, HBD 2, PSA 137.49, QED 0.52
Compound (SMILES): Brc1cnccn1
InChIKey: WGFCNCNTGOFBBF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 158.99, ALogP 1.24, HBA 2, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O[C@@H]3CCOC3)cn2)ncc1C(N)=O
InChIKey: JXLWZLUHIKGJID-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.49, ALogP 2.95, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): COc1ccc([C@H]2[C@H](COC(=O)CCC(=O)NO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: KVOJBPKUDVZXKM-NYHFZMIOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.49, ALogP 1.96, HBA 10, HBD 3, PSA 153.09, QED 0.18
Compound (SMILES): CN(C)C(=O)CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: PMZUBYFXVQZIAZ-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.34, ALogP 3.19, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: JQGBWSRCIMCMTI-SSEXGKCCSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 713.76, ALogP 6.41, HBA 10, HBD 2, PSA 113.85, QED 0.18
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: AHNNHVJPKFYOOR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 509.65, ALogP 4.44, HBA 6, HBD 2, PSA 65.04, QED 0.35
Compound (SMILES): CC(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2c1ncn2C
InChIKey: KVDOUMZOBJUTDB-UHFFFAOYSA-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 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 484.41, ALogP 2.48, HBA 8, HBD 1, PSA 96.25, QED 0.57
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C1(c3ccc(OC(F)(F)F)cc3)CC1)C2(C)C
InChIKey: RJBGBILZXFCMBO-XIVBQZFQSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 477.48, ALogP 2.09, HBA 4, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)COC3)nc21
InChIKey: JQZFDCHANXWTMN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.37, ALogP 2.27, HBA 8, HBD 3, PSA 102.91, QED 0.61
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)C1CCN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1
InChIKey: JFFQASCBEGCOAU-VKFTYTEPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 763.94, ALogP 5.24, HBA 5, HBD 3, PSA 127.92, QED 0.19
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4c(Cl)cccc4[nH]3)[nH]n2)cc1Cl
InChIKey: PTEMWZLRIUACTE-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 402.24, ALogP 4.52, HBA 4, HBD 3, PSA 95.69, QED 0.47
Compound (SMILES): O=C1NC(Nc2cncnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQZBWTMAFLOSPA-BASWHVEKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N/c3ccc(C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LWHQYVGSJPKBHP-JAVQEHHYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human Oxytocin receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1034.19
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.[Na+]
InChIKey: ZEFFQFUSGRSRKJ-JBHCIAEESA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.56, ALogP 7.25, HBA 5, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ccc(Cl)nc2)c1
InChIKey: QKRGIKJGNGPWMJ-FNORWQNLSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.81
Compound (SMILES): COc1cc(CC(=O)OCc2c(OC(C)C)ccc3c(C)c(Cc4ccccc4)c(=O)oc23)cc(OC)c1OC
InChIKey: SPOSWQWTHALSRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 546.62, ALogP 5.79, HBA 8, HBD 0, PSA 93.43, QED 0.17
Compound (SMILES): CC(C)(O)C(=O)N1CCc2nc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: UTOOTASPOOSERC-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 55.43 nM (pChEMBL 7.260000228881836)
Descriptors: MW 493.53, ALogP 2.97, HBA 8, HBD 4, PSA 129.29, QED 0.5
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: AKUVEKWRMPXGFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.55, ALogP 4.04, HBA 3, HBD 1, PSA 54.34, QED 0.6
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(OCCCOc3ccc(C(=O)/C=C/c4ccc(C)o4)cc3)cc2)o1
InChIKey: FQPXFBDPJVBDGH-YWNVXTCZSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 496.56, ALogP 7.13, HBA 6, HBD 0, PSA 78.88, QED 0.12
Compound (SMILES): Oc1ccccc1-c1ncnc2[nH]ccc12
InChIKey: ALVPHRCMGAOXCC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 211.22, ALogP 2.33, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: XLMDTQXEUNLFPZ-UHFFFAOYSA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.4, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): CN(C)C(=O)c1ccc2ccc(C(=O)C(F)(F)F)c-2cc1
InChIKey: NZCROQLXFHPNPQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.26, ALogP 3.24, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CN1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: NSIWBUXAHFTGLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 2.56, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): CO[C@@H](C)c1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: DODPRNWEPDXXDJ-XYLQPTSTSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 473.62, ALogP 4.95, HBA 5, HBD 1, PSA 77.68, QED 0.45
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3cc(NC(C)=O)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: AJTNJIJAUQAWSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.66, ALogP 3.91, HBA 10, HBD 2, PSA 127.04, QED 0.28
Compound (SMILES): COCCN(C)c1cc(CNc2nc(Nc3cc(C)[nH]n3)c3cnn(C4CCOCC4)c3n2)ccc1F
InChIKey: QSTZYQDJSHNEIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 509.59, ALogP 3.79, HBA 10, HBD 3, PSA 118.04, QED 0.29
Compound (SMILES): O=C1CCCC2=C1C(C1CCCCC1)N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: HPEFXSCBTQLRJT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.89, ALogP 4.55, HBA 5, HBD 1, PSA 92.55, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: UMCMUHXVQOVKIH-FCHUYYIVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.5, ALogP 3.16, HBA 4, HBD 3, PSA 64.6, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1cccc(F)c1)CC2
InChIKey: NFGPUEHUIRKLNY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 674.17, ALogP 8.62, HBA 5, HBD 1, PSA 72.8, QED 0.18
Compound (SMILES): CCCN1CCC(CNC(=O)c2cccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: PYZLHLJSSHNERB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 618.85, ALogP 5.39, HBA 8, HBD 2, PSA 99.69, QED 0.23
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@](C)(O)CC2)s1
InChIKey: ZPEISNJBSSRHKN-NHPVSCMHSA-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 489.99, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): Cc1ccc(COc2ccc(-c3ncc(C(=O)O)c(C)n3)cc2C#N)cc1
InChIKey: IKTGMZBALQIQAT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 359.39, ALogP 3.91, HBA 5, HBD 1, PSA 96.1, QED 0.74
Compound (SMILES): Cc1scnc1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NOOKZEVRXHLWEO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 2.65, HBA 6, HBD 2, PSA 111.38, QED 0.57
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2cncnc2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: BFXJCPGIJXNJEX-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.45, ALogP 2.76, HBA 8, HBD 1, PSA 92.71, QED 0.58
Compound (SMILES): Nc1nncc2cc(N3CCN(c4cccc(F)c4)CC3)ccc12
InChIKey: WYABEPLWGICBEL-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 323.37, ALogP 2.68, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O)cn2)ncc1C(N)=O
InChIKey: MYTVQTWPMPXBGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.4, ALogP 2.7, HBA 7, HBD 4, PSA 139.46, QED 0.46
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: WEMHHXYZAJVSME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 632.04, ALogP 7.49, HBA 8, HBD 2, PSA 107.07, QED 0.16
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: JOLHYJNVXPPAKN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.59, ALogP 4.49, HBA 6, HBD 1, PSA 84.66, QED 0.42
Compound (SMILES): [3H]CC([3H])C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: ZZTVIDXLKAPKMW-HJAPSNDCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human Y4R under sodium free condition
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 4199.84
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: KGXZJOUGHNYQGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.81, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): C[C@H]1[C@H](NC(=O)c2ccc(COc3ccc(Br)cc3Cl)o2)C(=O)N1S(=O)(=O)O
InChIKey: WRVFIHYPDAJUGD-RTHLEPHNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.72, ALogP 2.41, HBA 6, HBD 2, PSA 126.15, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1-c1ccc(F)cc1
InChIKey: JIURLJSKBKCSMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.6, ALogP 4.84, HBA 5, HBD 2, PSA 66.07, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c2ccccc2)cc1
InChIKey: RHYCOHWWNQZACG-KMDXXIMOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 602.76, ALogP 0.2, HBA 7, HBD 7, PSA 226.59, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: ANASVULYVWFTIS-MEXVZQOHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1771.14
Compound (SMILES): CNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WTUMILZVRUKECI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 373.14, ALogP 1.97, HBA 6, HBD 4, PSA 124.67, QED 0.28
Compound (SMILES): CCC1CN(C(=O)NCC(F)(F)F)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: KEKAVLJLYXKHJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.38, ALogP 2.38, HBA 4, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4cnccc4[nH]3)[nH]n2)cc1Cl
InChIKey: QZOIAPWDUQGUNR-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 368.78, ALogP 3.26, HBA 5, HBD 3, PSA 108.58, QED 0.51
Compound (SMILES): O=C(Nc1cccnc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: LAMZEUMSBKPNAO-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 500.26, ALogP 5.17, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KLAZIKOFIGJOFF-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 533.47, ALogP 1.25, HBA 11, HBD 4, PSA 162.57, QED 0.29
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1
InChIKey: LHHWGVJWRQQRST-DEOSSOPVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 575.41, ALogP 4.92, HBA 8, HBD 2, PSA 132, QED 0.27
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)C2CC2)c2ccc(-c3ccncc3)cc21
InChIKey: WYLNBEDZHCSARW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.54, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N3CCOCC3)cccc12
InChIKey: WRQPYUZDNIDAKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 413.56, ALogP 4.79, HBA 4, HBD 1, PSA 57.8, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1Nc1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1
InChIKey: UZPYETATKJIYAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 533.6, ALogP 4.83, HBA 9, HBD 3, PSA 139.87, QED 0.26
Compound (SMILES): NCCNc1ccnc2c(F)cccc12
InChIKey: MGXUTKWVNCXQAY-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 205.24, ALogP 1.74, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): C[C@@](O)(C(=O)N1CCC(O)(CCNC2=C(Cl)C(=O)c3ncccc3C2=O)CC1)C(F)(F)F
InChIKey: SQBZRQOYHKHXQB-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 475.85, ALogP 1.56, HBA 7, HBD 3, PSA 119.83, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4cccc(F)c4)ccc3[nH]1)CC2
InChIKey: SNDCRTIYECIRPU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 430.48, ALogP 5.19, HBA 3, HBD 1, PSA 54.56, QED 0.48
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCO5)cccc32)c(Cl)cc1CNCCO
InChIKey: HWLMWIBJNXQLLR-NRFANRHFSA-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) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.94, ALogP 4.29, HBA 7, HBD 2, PSA 82.07, QED 0.48
Compound (SMILES): Nc1ccc(Oc2c3ccccc3nc3ccccc23)cc1
InChIKey: KQCMXEANQIMOOR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 286.33, ALogP 4.76, HBA 3, HBD 1, PSA 48.14, QED 0.43
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCc2ccc(C(F)(F)F)cc2)cn1
InChIKey: JLTOQVPSWXCZNO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli using HIF-alpha- CODD 558 to 574 residues) by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.26, ALogP 3.11, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): CN(C)[C@H](CNC(=O)N[C@@H](CC1CC1)c1ccccc1)Cc1ccc(O)cc1
InChIKey: HYYNSBFCCSYXRP-UNMCSNQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 381.52, ALogP 3.71, HBA 3, HBD 3, PSA 64.6, QED 0.62