lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C1=O)C2
InChIKey: IIXIZJSWIWSJSY-UUASQNMZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 477.48, ALogP 1.18, HBA 11, HBD 0, PSA 152.79, QED 0.35
Compound (SMILES): O=C(Nc1ccsc1)c1ccc(-c2cccc(O)c2)s1
InChIKey: UUCJPHZDBDZIJO-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 301.39, ALogP 4.43, HBA 4, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): OC1(c2[se][n+]3ccccc3c2Br)CCCCC1
InChIKey: PCPATGCDBXEVGM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 2924 nM (pChEMBL 5.53000020980835)
Descriptors: MW 360.13
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NVYHDBRVJVNFRM-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.44, ALogP 6.03, HBA 6, HBD 2, PSA 92.37, QED 0.28
Compound (SMILES): CCN(CC)c1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: VOCLWHVNLICBBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 387.45, ALogP 3.81, HBA 6, HBD 4, PSA 114.2, QED 0.35
Compound (SMILES): CCn1cc(OCC(F)(F)F)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)n1
InChIKey: QIFUQZRCDVCZNK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R (unknown origin) assessed as dissociation constant
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 517.46, ALogP 4.85, HBA 9, HBD 1, PSA 109.62, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: KQYKATHKHJXPMQ-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.32, ALogP 6.34, HBA 4, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): CN(C)c1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: PIWBSJFRPIYULZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 359.4, ALogP 3.03, HBA 6, HBD 4, PSA 114.2, QED 0.39
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(F)ccc4O)CC3=O)ccc21
InChIKey: OELCQOLZNRINFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 4.07, HBA 5, HBD 1, PSA 79.2, QED 0.79
Compound (SMILES): COc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: QYIPTJMSFSNHID-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 236.53 nM (pChEMBL 6.630000114440918)
Descriptors: MW 367.38, ALogP 2.7, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): Nc1nccc(Nc2c[nH]nc2-c2nc3ccccc3s2)n1
InChIKey: NMBSIPIBKKNZNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 162.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 309.36, ALogP 2.8, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4cccc(CN5CCOCC5)c4)c3c2)cnc1Cl)c1ccccc1
InChIKey: HOYCOTDZNCPAQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 561.07, ALogP 4.97, HBA 7, HBD 2, PSA 113.1, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WDVWOCCWPLOEFK-KXFZGPLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 602.73, ALogP 5.83, HBA 6, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H]3CCN(C)C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XFPUYXXISBVDSD-KQJYEDNDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 538.86, ALogP 6.83, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): COc1ccc2c(ccn2C[C@H](O)CN2CCc3ccccc3C2C)c1
InChIKey: KFWWRPOINQYNQZ-LRTDYKAYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 14760 nM (pChEMBL 4.829999923706055)
Descriptors: MW 350.46, ALogP 3.63, HBA 4, HBD 1, PSA 37.63, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(F)cc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: MDQJIXZSBYXYHX-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.32, ALogP 6.34, HBA 4, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OC(C)c3c(Cl)cccc3Cl)cc12
InChIKey: DERFNSMGUOGOJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.34, ALogP 6.8, HBA 3, HBD 2, PSA 67.01, QED 0.32
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1-c1ccccc1
InChIKey: OFUQENWYYMZUIS-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.3, ALogP 5.51, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): C[C@@H](OCC#Cc1ccc(F)cc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: VLHVBUHBKSAMTB-SPLOXXLWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 419.38, ALogP 3.18, HBA 5, HBD 1, PSA 60.17, QED 0.49
Compound (SMILES): CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: AHDCCMHJUNWASX-WPWMEQJKSA-N
Target: Protein phosphatase Slingshot homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76I76
Assay: Inhibition of N-terminal His-tagged SSH2 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 567.67, ALogP 4.17, HBA 8, HBD 1, PSA 101.2, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(-c2ccc(O)cc2)s1
InChIKey: UEXZORPODVTZDM-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc([N+](=O)[O-])c2nonc2c1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: QVQLUTLQWGEXFG-HNNXBMFYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 531.72
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)c(C(=O)O)c2C)c(C)c1
InChIKey: WLSHWRYWOOWHQH-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 304.37, ALogP 3.21, HBA 4, HBD 3, PSA 92.42, QED 0.81
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3ccc4ccccc4c3)s2)CC1
InChIKey: JGHAMYBRIJUAIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.52, ALogP 4.16, HBA 6, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCOCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XQUZUCAZWCDKQD-KYIMJNNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 570.9, ALogP 6.7, HBA 4, HBD 2, PSA 61.8, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)C2
InChIKey: JUJKBCWZQJOYCB-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 31770 nM (pChEMBL 4.5)
Descriptors: MW 415.33, ALogP 3.83, HBA 4, HBD 1, PSA 37.63, QED 0.69
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCOCC3)c(F)c2)n1
InChIKey: KTQOTNQKUBGZEI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 445.5, ALogP 5.14, HBA 7, HBD 1, PSA 83.3, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1
InChIKey: DONNBZUQCJXSSB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 562.99, ALogP 6.76, HBA 6, HBD 1, PSA 130.96, QED 0.16
Compound (SMILES): COc1ccc2cc(-c3nnc(N4CCC(C)(N)CC4)s3)ccc2c1
InChIKey: XHNVTCZAGKGVEE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.48, ALogP 3.68, HBA 6, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)C2)n1
InChIKey: HXOLEBJUJHWGBH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 485.59, ALogP 3.93, HBA 10, HBD 0, PSA 111.31, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCN(C)CC2)cc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: PJZPBXJWCIRAJV-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 551.48, ALogP 5.95, HBA 6, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: AHZFCKNDSBUETG-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 19.32 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.86, ALogP 1.28, HBA 6, HBD 4, PSA 153.35, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(C)CC2
InChIKey: WVESGLPPXHMLSW-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.44, ALogP 6.18, HBA 5, HBD 2, PSA 83.14, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1
InChIKey: UEIVXDYMRJNZCA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 507.61, ALogP 4.68, HBA 8, HBD 0, PSA 98.69, QED 0.51
Compound (SMILES): CN1C[C@@H](c2ccc(Br)cc2)[C@@]2(CN(P(=O)(CO)CO)C/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)Nc1ccccc12
InChIKey: LJYWFTHHZPFVGW-PSLIXUCBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 15590 nM (pChEMBL 4.809999942779541)
Descriptors: MW 636.48, ALogP 4.46, HBA 6, HBD 3, PSA 110.18, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)c(C(=O)OC(C)(C)C)c2C)c(C)c1
InChIKey: XQKXWKUUNIUHIQ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 360.48, ALogP 4.46, HBA 5, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): CCCCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)ccc4O)CC3=O)ccc21
InChIKey: AVKADYBQEHGNRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.9, ALogP 5.37, HBA 5, HBD 1, PSA 79.2, QED 0.48
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)c3ccccc23)SC1=S
InChIKey: KWSRJNHGRUFEQG-PZLPMSIKSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 529.61, ALogP 7.37, HBA 4, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): CN(C)CCOC1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: YTWNFGCGMLTWHU-AMGIVPHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 463.62, ALogP 4.8, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): O=C1OCc2ccc(N3N=C(c4cc(F)ccc4O)CC3=O)cc21
InChIKey: YBFFZWMYUOPKSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.28, ALogP 2.34, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN3CCC(O)C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HAMIMJGHRWTRSV-DEACWDEQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 568.89, ALogP 6.19, HBA 4, HBD 3, PSA 72.8, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: FGSNEEBCWBHMMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.44, ALogP 4.27, HBA 5, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccccc1
InChIKey: YUKHTPWGBYDRNY-VAWYXSNFSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of CHIKV nsP2 protease activity assessed as decrease in the fluorescence signal using peptide substrate measured for 20 mins by FRET analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(Nc1cnccc1OC1CC2CCC(C1)N2)c1csc(-c2c(F)cccc2F)n1
InChIKey: IVRNZICLBSEICC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.49, ALogP 4.4, HBA 6, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): CN(C)C(CNC(=O)Nc1cccc(Cl)c1)c1cccc(F)c1
InChIKey: RIOBYNMTZNOMLR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 335.81, ALogP 3.9, HBA 2, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JKIAYOKFLYVMAE-HNNXBMFYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.33, ALogP 4.85, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: DTKPOUCYYFWOJY-GHXNOFRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 34340 nM (pChEMBL 4.460000038146973)
Descriptors: MW 482.4, ALogP 2.28, HBA 10, HBD 0, PSA 131.54, QED 0.37
Compound (SMILES): O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(=O)c1nc2ccccc2s1
InChIKey: VQSZXJGGYUWDES-DDIMPBCQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 735.85, ALogP 3.89, HBA 8, HBD 3, PSA 154.64, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GUJMLAATDXZWPQ-KXFZGPLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 670.73, ALogP 6.85, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2COCCOP(=O)([O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: OQUCSUWMDNRNFH-UHFFFAOYSA-K
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant CD73 expressed in Sf9 cells assessed as inhibition constant by malachite green based spectrophotometer assay
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.19, ALogP -0.28, HBA 9, HBD 4, PSA 182.91, QED 0.36
Compound (SMILES): CC(=O)Cc1ccccc1C(F)(F)C(=O)NNc1ccccc1
InChIKey: BRIGBOPSGAPVMG-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis Arginase
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.32, ALogP 3.05, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(OC)c3)cc2)SC1=S
InChIKey: CROCYRZPRYBPCZ-KYYPIKSYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 441.57, ALogP 5.21, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIKey: QRCRHHUPIOWOOO-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 308.33, ALogP 2.82, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N\C(C)=O
InChIKey: PPFGVIYVXGCXRU-ATJXCDBQSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant PDE7A1 (130 to 482 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.46, ALogP 2.78, HBA 7, HBD 0, PSA 95.03, QED 0.49
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1cccc(Br)c1)NCC2
InChIKey: GXJMSUGABJJYAN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.19, ALogP 3.1, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n3c(n2)nc2ccccc23)cc1
InChIKey: KANGIJGKYHASLH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 399.84, ALogP 5.6, HBA 5, HBD 0, PSA 48.65, QED 0.39
Compound (SMILES): Cc1cn(-c2cc(-c3nc4cc(NC(=O)c5cnoc5C)ccc4[nH]3)cc(C(F)(F)F)c2)cn1
InChIKey: LBSLSWGAQDCRBC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.42, ALogP 5.29, HBA 6, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)s3)cc2)SC1=S
InChIKey: XBDQAOMEDSOQNY-HNDQUVLASA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 452.02, ALogP 5.91, HBA 5, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: KIPPXHQMHBKWJA-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin) by ITC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.17
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(Cc1ccccc1)NCC2
InChIKey: SDKXIUXGDIRYRZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccc(O)c(Cl)c1)NCC2
InChIKey: GHDXPGSKFXGMFE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 291.73, ALogP 2.69, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)c(F)c2)n1
InChIKey: LXYMFXAFZUGJGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 522.61, ALogP 4.25, HBA 8, HBD 1, PSA 111.45, QED 0.49
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccc(OC)cc2)c1C
InChIKey: DDSJZHGBTOXMHU-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.37, ALogP 2.69, HBA 6, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)c4sccc24)[C@@H]3C)n1
InChIKey: TWZMXBBCAKOJAF-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 63.34 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.49, ALogP 3.68, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(C(=O)OCc3c(-c4ccccc4)no[n+]3[O-])nc2CCl)cc1
InChIKey: IDELKTXTBWZYOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 by fluorometric assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 441.83, ALogP 2.66, HBA 9, HBD 0, PSA 119.21, QED 0.24
Compound (SMILES): CC1(N)CCN(c2nnc(-c3ccc4ccccc4c3)s2)CC1
InChIKey: KXHXMWSBOWGBSB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.45, ALogP 3.68, HBA 5, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)N3)c2n1
InChIKey: YXUFCPFFFHLSGZ-PZORYLMUSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of human ROS1 using KKKSPGEYVNIEFG as substrate incubated for 120 mins in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 398.44, ALogP 3.46, HBA 8, HBD 2, PSA 85.07, QED 0.66
Compound (SMILES): O=C(Nc1cnccc1C(=O)N1CCC(O)CC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: AFDCULUKYFTLRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.46, ALogP 3.33, HBA 6, HBD 2, PSA 95.42, QED 0.64
Compound (SMILES): [2H]C([2H])([2H])OC(=O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: KIPPXHQMHBKWJA-NIIDSAIPSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 418.17
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)Nc3nccs3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FHPOANGKQZTANW-JTRCCZFSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 538.84, ALogP 8.1, HBA 4, HBD 2, PSA 62.22, QED 0.38
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccco4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: XFFUZFAANPUPJO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 549.6, ALogP 7.45, HBA 5, HBD 1, PSA 100.96, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OCc3ccncc3)cc12
InChIKey: HCAWYMVGHZMLFY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.41, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): Cc1cc2cc(F)ccc2n1C[C@H](O)CN1CCc2ccccc2C1
InChIKey: FJEPLMNCKJNZEI-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 22510 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.43, ALogP 3.51, HBA 3, HBD 1, PSA 28.4, QED 0.79
Compound (SMILES): CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: FMCILOCHZOPJFK-WAHAHPIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 657.74, ALogP 2.72, HBA 8, HBD 3, PSA 154.64, QED 0.35
Compound (SMILES): Clc1ccc(-c2cc(-c3cccc4ccccc34)n3c(n2)nc2ccccc23)cc1
InChIKey: GNYIWDYIFXHGAV-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 405.89, ALogP 7.02, HBA 3, HBD 0, PSA 30.19, QED 0.31
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c4occc24)C3C)n1
InChIKey: DPLVUQNSAMHKIP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 159.18 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.44, ALogP 3.81, HBA 7, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3cccc4ccccc34)n3c(n2)nc2ccccc23)cc1
InChIKey: KKRFHVHREJUNIY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 401.47, ALogP 6.38, HBA 4, HBD 0, PSA 39.42, QED 0.35
Compound (SMILES): COCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: YVIJCUAIMAKVQA-BWKNWUBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.57, ALogP 4.03, HBA 5, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)ccc2o1
InChIKey: DYDKLBLCZLDVFO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.89, ALogP 5.18, HBA 4, HBD 1, PSA 87.82, QED 0.45
Compound (SMILES): C#Cc1ccc(C(=O)N2CCn3c(-c4nc(C)ns4)nnc3[C@H]2C)cc1
InChIKey: RQICENDRWFKYPC-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 3565.33 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.43, ALogP 2.3, HBA 7, HBD 0, PSA 76.8, QED 0.65
Compound (SMILES): Cc1cccc(CNC(=O)NCC(c2cccc(F)c2)N(C)C)c1
InChIKey: RWYLXYUXDLJGIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 0.526 nM (pChEMBL 9.279999732971191)
Descriptors: MW 329.42, ALogP 3.24, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): COc1cc(-c2cncc3c2CN(C)Cc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: YNAFROCLXSLUGD-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK2 (145 to 509 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.58, ALogP 3.8, HBA 7, HBD 1, PSA 59.09, QED 0.62
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)cc2)c1
InChIKey: UCBOOSDSPFZLPY-UFFVCSGVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 102.44 nM (pChEMBL 6.989999771118164)
Descriptors: MW 427.44, ALogP 0.94, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): NC1CCN(c2nnc(Sc3cccc(Cl)c3Cl)s2)CC1
InChIKey: YRIDWUXREUBSAG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.32, ALogP 3.92, HBA 6, HBD 1, PSA 55.04, QED 0.9
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: DVASRNBJQWCSOE-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 36.12 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.41, ALogP 0.77, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4cccs4)cc3)ccc2o1
InChIKey: PJXZJHQTVNHFAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 565.67, ALogP 7.92, HBA 5, HBD 1, PSA 87.82, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3ncn4c(C)cccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QPMMQSSAKXPPSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)CC2
InChIKey: LBIXGTFDKIMRCP-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 61350 nM (pChEMBL 4.210000038146973)
Descriptors: MW 445.36, ALogP 3.84, HBA 5, HBD 1, PSA 46.86, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: RVUJLRFUNGDQNI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.42, ALogP 4.6, HBA 4, HBD 2, PSA 96.61, QED 0.52
Compound (SMILES): CCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O
InChIKey: NALUPJGPLKTJRA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (unknown origin)
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 469.59, ALogP 3.2, HBA 8, HBD 2, PSA 111.15, QED 0.49
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: VHEBDDWWYTYIPF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 559.64, ALogP 7.86, HBA 4, HBD 1, PSA 87.82, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(S(C)(=O)=O)C2
InChIKey: ZWBAOIAVWPYRAB-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 572.47, ALogP 5.47, HBA 6, HBD 2, PSA 117.28, QED 0.28
Compound (SMILES): Cc1cc(C)nc(NNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIKey: SERYNTIENVAWCC-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.46, ALogP 2.65, HBA 6, HBD 3, PSA 113.08, QED 0.55
Compound (SMILES): NCC1CCN(c2nnc(Sc3cccc(Cl)c3Cl)s2)CC1
InChIKey: ASQFNVVCNIJRGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.35, ALogP 4.17, HBA 6, HBD 1, PSA 55.04, QED 0.87
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: OGFCVUYGVJPLEW-WAHAHPIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 621.68, ALogP 2.96, HBA 7, HBD 3, PSA 137.57, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: PPNJCZXAZFRUKX-XCVCLJGOSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 60.91 nM (pChEMBL 7.210000038146973)
Descriptors: MW 294.25, ALogP 4.74, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccccc1
InChIKey: UVVPCPBJRAQIAH-DHZHZOJOSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of CHIKV nsP2 protease activity assessed as decrease in the fluorescence signal using peptide substrate measured for 20 mins by FRET analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.27, ALogP 4.36, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: YVGMKBWGCHARCX-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 551.48, ALogP 5.95, HBA 6, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): CN(C)CCCNC(=O)[C@]12CC[C@@H](C3(C)CC3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: GBJXERUVWABINZ-VIHYTYOFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.9, ALogP 7.3, HBA 3, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cc[nH]n3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: LODUNXOIVYNSQF-SBIVBMLESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 535.82, ALogP 7.04, HBA 3, HBD 3, PSA 78.01, QED 0.36
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)Cc2ccc(F)cc2)[C@@H]3C)n1
InChIKey: ZHEVUQMSBZNBOV-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.39, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccc(C(F)(F)F)cc1)NCC2
InChIKey: WIUWMRLSSJVQQQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 309.29, ALogP 3.35, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CC(C)CN(c1ccc2oc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VKHUEJRUVIDGJK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.87, ALogP 4.54, HBA 6, HBD 1, PSA 130.96, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: BDAPBSBQDLLCJO-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 169.56 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.31, ALogP 1.39, HBA 6, HBD 4, PSA 153.35, QED 0.3
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4cccc(O)c4)cc3)ccc2o1
InChIKey: ZOCBXKJZYAYEIU-UHFFFAOYSA-N
Target: Protein phosphatase Slingshot homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76I76
Assay: Inhibition of N-terminal His-tagged SSH2 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.64, ALogP 7.57, HBA 5, HBD 2, PSA 108.05, QED 0.19