lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): O=C1NCCOc2ccc(CNCC3(c4ccc(C=C5CCSCC5)s4)CCC3)cc21
InChIKey: QSCVBXMOOXREPA-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 454.66, ALogP 4.99, HBA 5, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TXIAHXDYUQKLLV-VGOFMYFVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 671.17, ALogP 5.49, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN4CC[C@@H](F)C4)[nH]c3c2=O)c1)C1CCC1
InChIKey: LAAXLXLHAXVOQV-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 539.45, ALogP 4.69, HBA 6, HBD 1, PSA 71.74, QED 0.39
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2)cc1)NC1CC1
InChIKey: LWCCHINQKBWHPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.48, ALogP 4.56, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: BWQOXUJZBYBTGH-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.47, ALogP 5.26, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1)c1cn(-c2cccnc2)nn1
InChIKey: NBXCFKVBKPLSNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT (unknown origin) preincubated for 10 mins followed by addition of peptide solution by caliper mobility shift assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 490.46, ALogP 2.45, HBA 9, HBD 3, PSA 147.39, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: UPMVDATXWHFFSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.38, ALogP 2.5, HBA 5, HBD 1, PSA 89.21, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(C)C)cc1
InChIKey: ZROYOGDCXUTSFM-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.52, ALogP 5.17, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COc1cn([C@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cnnn3C)nc(N)c2cn1
InChIKey: PWVRTSVJGQTRIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 4 mins by LC-MS/SM analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.38, ALogP 1.79, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCCCCCCCC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1.O=C(O)C(F)(F)F
InChIKey: NVXOXNOFALEMQD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(Tfa)-AMC as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 740.3, ALogP 4.65, HBA 9, HBD 5, PSA 193.2, QED 0.05
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)N3CCN=C23)cc1
InChIKey: OBZXMJPCZKMOSH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 1135.9 nM (pChEMBL 5.949999809265137)
Descriptors: MW 465.94, ALogP 2.63, HBA 6, HBD 2, PSA 88.48, QED 0.52
Compound (SMILES): CCc1nc(CC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: OOSMQZUYFREHSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 148.75 nM (pChEMBL 6.829999923706055)
Descriptors: MW 561.63, ALogP 7.23, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2/C=C/c2cccc(C(F)(F)F)c2)cc1)NC1CC1
InChIKey: JLVCMRATVYNWRY-NYYWCZLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 537.49, ALogP 6.35, HBA 5, HBD 3, PSA 109, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(=O)c2c1
InChIKey: GHBVLILIUCLYKI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as decrease in NF-kappaB activation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 560.39, ALogP 4.18, HBA 7, HBD 1, PSA 115.2, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C2CC2)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: IJCWEMQJJGJUNA-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 397.43, ALogP 5.93, HBA 3, HBD 2, PSA 79.54, QED 0.44
Compound (SMILES): Fc1ccc(Cc2nnc(Sc3ccc(F)cc3)n2CCCc2c[nH]cn2)cc1
InChIKey: OQEWMIDGAKDPBG-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 411.48, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): Cc1nn(C2(C#N)CC2)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: TUDWPNWFIZWQOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.5, ALogP 2.66, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): Cc1c(-c2nnc(S)n2N=Cc2ccc(F)cc2)cnn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: LLTQIUGVKZYADU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild-type EGFR by Kinase-Glo assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.53, ALogP 3.15, HBA 9, HBD 1, PSA 95.03, QED 0.37
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: OWQGFEXIAHMGNW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-ProPhe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)c3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: ZCPTWZWAPHZUMM-UODBTFMRSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP extracted from Escherichia coli Rosetta (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 548.61, ALogP 4.52, HBA 4, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): CN1CCC(Oc2c(/C=C/C(=O)O)cccc2Cc2ccccc2)CC1
InChIKey: YECGDKLKPCOHIN-ZHACJKMWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.45, ALogP 3.85, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC cells assessed as IL-2 level pretreated for 4 hrs followed by anti-CD3/CD28 stimulation for 20 mins by HTRF method
Measurement: EC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): Cc1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: CXXWXVXAFPWDMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2C1
InChIKey: NLHCTZMWUXFUOB-FNLKRUPLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 = 7332 nM (pChEMBL 5.130000114440918)
Descriptors: MW 453.61, ALogP 3.07, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of C-terminal His6-tagged mouse DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C(=O)NC3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIKey: NKSVQPQJZWJRLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 (unknown origin) by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.86, ALogP 4.48, HBA 14, HBD 6, PSA 238.63, QED 0.1
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1ccc(Cl)c(Cl)c1
InChIKey: KAKUASCLICGUOE-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.94, ALogP 5.83, HBA 3, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1nccs1
InChIKey: MVNYBOJLGGJSSZ-XFFZJAGNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 77890 nM (pChEMBL 4.110000133514404)
Descriptors: MW 361.4, ALogP 2.52, HBA 7, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): CC(F)(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: DMVZKMPWKOFUHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 296.32, ALogP 2.31, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)=[N+]1[B-]2(F)F
InChIKey: MPRHHEGRKYHTOE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Binding affinity to His-tagged human CDK9/CycT1 assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 654.62
Compound (SMILES): C[C@@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1
InChIKey: YLPRWACMXSFOJD-MRXNPFEDSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): Brc1cccc2cc[nH]c12
InChIKey: RDSVSEFWZUWZHW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(COCC(=O)N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: IGZCOKLFDGAGAO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 998.1, ALogP 4.55, HBA 14, HBD 2, PSA 198.05, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cccnc5)ccc43)cc2)on1
InChIKey: UZFCPSPNHGBVLT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 451.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.84, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1C[C@H](n2nc(-c3noc(C4CC4)c3-c3ccccn3)c3c(N)ncnc32)C1
InChIKey: YWSFXWDQFJRNQX-HDJSIYSDSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 444.5, ALogP 3.09, HBA 9, HBD 2, PSA 137.64, QED 0.46
Compound (SMILES): COc1cn([C@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-HHHXNRCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(SCc2ccccc2)cc1Cl
InChIKey: MSOFNHNEFWQIAM-WYMPLXKRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 5114 nM (pChEMBL 5.289999961853027)
Descriptors: MW 504.98, ALogP 3.95, HBA 7, HBD 2, PSA 144.76, QED 0.21
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: PUWIOAJVRUCQTR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 246.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1039.2
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CN3C(=O)c4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: HVAPPUHMKITFPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.68, ALogP 5.87, HBA 7, HBD 3, PSA 137.15, QED 0.15
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: RDTXPMPRABUDKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]-mesulergine from 5-HT2C in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 134.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 285.34, ALogP 3.14, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IGEVGGNBUIMOHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 620.71, ALogP 7.56, HBA 6, HBD 4, PSA 123.24, QED 0.13
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: JGNFNCDLYMUAKT-WMPKNSHKSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.67, ALogP 3.51, HBA 10, HBD 1, PSA 103.84, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: KRGYOKDESCSWCU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 490.52, ALogP 4.78, HBA 7, HBD 2, PSA 124.5, QED 0.32
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): CC[C@@H]1CCCN1Cc1cc2c(Cl)cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)c2[nH]1
InChIKey: CGROEJHYEJVTQQ-PXDATVDWSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 505.07, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CC(F)(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: SNQAVXODGFCZRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.29, ALogP 1.92, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(C(=O)NCC(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SMQVHYHWQKDEIW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 926.14, ALogP 4.2, HBA 13, HBD 2, PSA 188.82, QED 0.17
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nccs1
InChIKey: XJIHKUAJYMFGSK-QPEQYQDCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 21170 nM (pChEMBL 4.670000076293945)
Descriptors: MW 384.44, ALogP 3.3, HBA 6, HBD 2, PSA 95.16, QED 0.67
Compound (SMILES): CCc1cc(-c2cnc(OC)nc2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: LBYLDNRPHCLICP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.45, ALogP 3.76, HBA 7, HBD 0, PSA 68.96, QED 0.53
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCN(C(=O)CCCCCCN6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: KLKOZYTUUMBVDA-FDLGNULTSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 280.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 988.21, ALogP 6.34, HBA 14, HBD 1, PSA 181.84, QED 0.08
Compound (SMILES): C[C@@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)n1
InChIKey: KRAUPFZDHJNTJL-CQSZACIVSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 504.59, ALogP 1.41, HBA 10, HBD 2, PSA 135.52, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(Br)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: ZKOKHINJGQPGPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 212.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 563.46, ALogP 2.83, HBA 6, HBD 3, PSA 152.66, QED 0.42
Compound (SMILES): Fc1cccc2[nH]ccc12
InChIKey: ZWKIJOPJWWZLDI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: WCJHMVNGXJGZIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 448.53, ALogP 2.53, HBA 8, HBD 4, PSA 127.84, QED 0.47
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PQVANVSDCRSXBG-RIYZIHGNSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of human FEN1 expressed in Escherichia coli cells using 5'-Flap DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins at non-limited nuclease concentration of 250 nM by gel based assay
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 363.4, ALogP 3.77, HBA 6, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): N[C@H]1C[C@@H](Oc2nc(-n3cnc4ccccc43)ncc2Cl)C1
InChIKey: NCKVODCYFKZSJY-AOOOYVTPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at Ser209 residue in human U-937 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 315.76, ALogP 2.34, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cc(OC)c1OC
InChIKey: XVEDBNJFEXTJBL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of N-terminal His-tagged recombinant human PRMT3 (2 to 531 residues) extracted from Escherichia coli preincubated for 10 mins followed by substrate addition and measured after 3 hrs by MTase-Glo detection reagent based luminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)C(C)(C)NC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: FCNJOSSLYOOGCK-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 546.68, ALogP 2.58, HBA 10, HBD 2, PSA 135.52, QED 0.46
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AJCFIXKSQZADIV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 289.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 940.07, ALogP 5.01, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 150.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CN(CC(F)CN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JQEMQZFYYGZKAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.3, ALogP 0.51, HBA 5, HBD 1, PSA 106.54, QED 0.61
Compound (SMILES): C[C@@H](N(C)Cc1ccc(C#Cc2ccc(F)cc2F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PAWURIHEINFAKS-WHLCRQNOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 508.52, ALogP 4.64, HBA 5, HBD 1, PSA 54.18, QED 0.29
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-HXOBKFHXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 363.5, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BXFYSJTZDCTNOP-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 251.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 994.16, ALogP 5.75, HBA 13, HBD 2, PSA 171.75, QED 0.14
Compound (SMILES): Cc1nn(C)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: DVTSMPKZIZMYQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.45, ALogP 2.19, HBA 9, HBD 2, PSA 129.43, QED 0.52
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CNc1nc(Nc2cn(C)nc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: BUGHKAJGIGJJGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.43, ALogP 1.35, HBA 10, HBD 3, PSA 141.46, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: DPEPOVOGTGJOOO-KIBLKLHPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 509.97, ALogP 3.59, HBA 7, HBD 4, PSA 142.08, QED 0.22
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: FGCPJJYYYNBUBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 727.79, ALogP 3.8, HBA 9, HBD 6, PSA 194.91, QED 0.07
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: MYFMLWCQCGTXER-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum using OPTS as substrate preincubated for 1 min followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 4.24, HBA 4, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): Cn1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: NUDCLFKYISXLOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.47, ALogP 5.42, HBA 6, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CC(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: OCLLEYOLVJPLJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 278.33, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCNCC3)cn2)c2c(N)ncnc21
InChIKey: SJYQSRASAHUXHU-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.52, ALogP 3.31, HBA 10, HBD 2, PSA 125.5, QED 0.49
Compound (SMILES): Cl.Cn1cc(-c2ccnc(Nc3cccc(N)c3)n2)c2ccccc21
InChIKey: ZSVWQXIFVKXHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-biotin as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 27.29 nM (pChEMBL 7.559999942779541)
Descriptors: MW 315.38, ALogP 3.96, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: NYSNETMCJLQBKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.33, ALogP 0.55, HBA 7, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): O=C(CCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: SBDYWGJLVKTMOT-JKSUJKDBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 0.575 nM (pChEMBL 9.239999771118164)
Descriptors: MW 318.42, ALogP 2.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC6(C5)CC(N5CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC5)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SSMPVAVGMJUENN-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1049.2
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C)COC2)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: IHHGPZLOCCLXRX-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.67, ALogP 2.75, HBA 10, HBD 2, PSA 119.84, QED 0.41
Compound (SMILES): CCOc1ccc(Oc2ccc(C(=O)/C=C/c3cc(O)c(O)c(Br)c3Br)cc2)cc1
InChIKey: CEFMFFITHQUXKR-LFYBBSHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of recombinant human PTP1B (1 to 321 residues) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 534.2, ALogP 6.71, HBA 5, HBD 2, PSA 75.99, QED 0.2
Compound (SMILES): CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1
InChIKey: OOSDQTBTPKQGMK-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C(F)(F)F
InChIKey: ISPYPHXHEDSXHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 571.61, ALogP 5.58, HBA 8, HBD 0, PSA 72.2, QED 0.26
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCCCC2)CC1
InChIKey: SLDVLGWOEUKMEI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 45 mins at pH 6.4 by HTRF assay
Measurement: EC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.55, ALogP 2.92, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cn1)CC1CC1
InChIKey: LDRRHGDZPHJXTG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding affinity to LIMK2 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 480.59, ALogP 3.34, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)(C)O
InChIKey: XLRGLZZRFWIQQB-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) transfected in human HCC1569 cells assessed as reduction in CDK1 phosphorylation at Thr14 incubated for 2hrs by AlphaLISA analysis
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.41, ALogP 2.62, HBA 5, HBD 4, PSA 120.68, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN[C@@H]4CCOC4)[nH]c3c2=O)c1)C1CCC1
InChIKey: QMEPQGUHESNGDD-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 537.46, ALogP 4.02, HBA 7, HBD 2, PSA 89.76, QED 0.37
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TXIAHXDYUQKLLV-VGOFMYFVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by fluorescence based assay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 671.17, ALogP 5.49, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN4CC[C@@H](F)C4)[nH]c3c2=O)c1)C1CCC1
InChIKey: LAAXLXLHAXVOQV-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.45, ALogP 4.69, HBA 6, HBD 1, PSA 71.74, QED 0.39
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1)c1cn(-c2cccnc2)nn1
InChIKey: NBXCFKVBKPLSNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin) preincubated for 10 mins followed by addition of peptide solution by caliper mobility shift assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 490.46, ALogP 2.45, HBA 9, HBD 3, PSA 147.39, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: UPMVDATXWHFFSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 359.38, ALogP 2.5, HBA 5, HBD 1, PSA 89.21, QED 0.88
Compound (SMILES): COc1cn([C@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-HHHXNRCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCCCCCCCC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1.O=C(O)C(F)(F)F
InChIKey: NVXOXNOFALEMQD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 740.3, ALogP 4.65, HBA 9, HBD 5, PSA 193.2, QED 0.05
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)N3CCN=C23)cc1
InChIKey: OBZXMJPCZKMOSH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 333.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.94, ALogP 2.63, HBA 6, HBD 2, PSA 88.48, QED 0.52