lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(C)cc3)cc2)CC1.Cl.Cl
InChIKey: LNTHOAIOHNFYBD-JYOLQUMFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Inverse agonist activity at CMX-gal4-fused ERRgamma (unknown origin) transfected in human AD293 cells co-expressing CMV-beta galactosidase assessed as effect on beta-galactosidase activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.63, ALogP 5.87, HBA 3, HBD 1, PSA 26.71, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.371 nM (pChEMBL 9.430000305175781)
Descriptors: MW 4138.64
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccncc2)n(C)c1=O
InChIKey: CHDFWMROKFLVMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.39, ALogP 0.28, HBA 8, HBD 0, PSA 77.95, QED 0.68
Compound (SMILES): CC(C)(C)C#Cc1cc(N(CC(=O)N2CCOCC2)C(=O)[C@H]2CC[C@H](C)CC2)c(C(=O)O)s1
InChIKey: CJMUCUZDSIJPFR-IYARVYRRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B L419I mutant
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.62, ALogP 3.86, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
InChIKey: OZFFKOSQNBBYCA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Affinity Phenotypic Cellular interaction: (Cellular mechanistic pACC assay using IMR-32 neuroblastoma cells) EUB0000311b PRKAA1
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.54, ALogP 5.45, HBA 5, HBD 2, PSA 108.6, QED 0.53
Compound (SMILES): Fc1cc(Br)cc2c1C1=NCCN1C(=S)S2
InChIKey: VVPDIYAALCJMRK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.21, ALogP 3.04, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Oc1cc(-c2ncc(-c3ccc(Oc4ccccc4)cc3)o2)c(Br)c(Br)c1O
InChIKey: KIXMILGBYMZQTC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 503.15, ALogP 6.74, HBA 5, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2F)COC3)cc1NS(C)(=O)=O
InChIKey: BMLKNOSLTGSVMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 523.63, ALogP 3.16, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc(c54)OC3)c2)[nH]1)C(C)C
InChIKey: JECCAYPGOLFRCV-RFOOMBAZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 790.92, ALogP 6.75, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: UQQKVCFHEQIIGA-QGZVFWFLSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.92, ALogP 3.11, HBA 5, HBD 2, PSA 74.07, QED 0.86
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C(C)C)CCO4)c2)COC3)cnc1OC
InChIKey: NGUFXHKLJDXNHF-OAQYLSRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 521.64, ALogP 2.66, HBA 9, HBD 1, PSA 108.45, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIKey: KDPCOXOOFWCXPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.4, ALogP 2.99, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccc(CO)cc4)CC3)cc2oc1=O
InChIKey: XRVUZLMXGJXDEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: KIQQPHOZVGKIIP-NFBKMPQASA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 677.59, ALogP 3.72, HBA 7, HBD 1, PSA 118.05, QED 0.39
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: JYTVYKHADDASOT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.53, ALogP 4.15, HBA 9, HBD 1, PSA 91.41, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl
InChIKey: XUXDCUQYQUMQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.87, ALogP 3.02, HBA 4, HBD 2, PSA 97.46, QED 0.76
Compound (SMILES): CN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: JDAJQYNRMPEXFU-NIULTJEISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.6, ALogP 5.73, HBA 5, HBD 1, PSA 94.99, QED 0.32
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2Cn3cc(nn3)COCCCCCCN(CCc3ccc4ccccc4c3)CC[C@H]1O2
InChIKey: IUTIFFCHHGVIJE-DQROVBKRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 634.86, ALogP 6.18, HBA 9, HBD 0, PSA 80.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Sc2ccccc2)cc1Cl
InChIKey: KCHKZYKQHJUTFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 412.92, ALogP 2.61, HBA 5, HBD 1, PSA 89.7, QED 0.83
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: ZQLODWMGQOHBQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 341.39, ALogP 2.6, HBA 6, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: MOHJRHPKFDUKBW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 547.2, ALogP 7.14, HBA 6, HBD 2, PSA 84.95, QED 0.25
Compound (SMILES): Cc1cc(C)c(CNc2nc(N[C@@H](C)[C@@H](C)O)nc3c2ncn3C(C)C)cn1
InChIKey: PFRMQZGBTCACGO-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.5, ALogP 3.21, HBA 8, HBD 3, PSA 100.78, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2ccccc2)C3)n(C)c1=O
InChIKey: SKDISFHJNUKJHY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 0.33, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCCC[C@H]32)cc1
InChIKey: FGMWOTOTJBZLHH-AZUAARDMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using fluorogenic HDAC substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.46, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: XWLIUWSVNWAFDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.46, ALogP 2.49, HBA 7, HBD 1, PSA 92.59, QED 0.61
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: HBFALEBDZRZUTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.96, ALogP 1.47, HBA 6, HBD 2, PSA 132.63, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Oc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: IADLCVBIHKTGOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 468.45, ALogP 1.96, HBA 7, HBD 2, PSA 155.85, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: SRNBQQLYBCYORW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.35, ALogP 3.55, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2cccc(Br)c2)n(C)c1=O
InChIKey: ZVQLGURDERQWHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.3, ALogP 2, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): O=C(NCCO)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AWXOZEOHMQXOAJ-NQNJJODYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B (unknown origin)
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 462.94, ALogP 0.47, HBA 9, HBD 5, PSA 145.42, QED 0.39
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(Br)c3c1[C@@H](C2)N(C)CC3
InChIKey: QCXMWEJEZDJYLD-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 150.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
InChIKey: KRVQMQVYRRLIIY-UHFFFAOYSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK14 (Q19 to M248 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.22
Compound (SMILES): Cc1nc(C(C)(C)C)sc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: KZPAMVWVULWRAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.51, ALogP 4.45, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC
InChIKey: ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 535.62, ALogP 1.65, HBA 10, HBD 1, PSA 117.68, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(CNCCCc3ccncc3)cc(=O)c2c1
InChIKey: PALPPRFQCFXPCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 2.95, HBA 3, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@H](F)C1
InChIKey: HOQGZKUBNCAZBE-MNOVXSKESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A catalytic domain (449 to 770 residues) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 362.41, ALogP 1.61, HBA 6, HBD 2, PSA 95.91, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XWUPZLVRPOPXNL-IUHBMISASA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3519.02
Compound (SMILES): CCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(C)cc3)cc2)CC1.Cl.Cl
InChIKey: LNTHOAIOHNFYBD-JYOLQUMFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.63, ALogP 5.87, HBA 3, HBD 1, PSA 26.71, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 4138.64
Compound (SMILES): CC(C)(C)C#Cc1cc(N(CC(=O)N2CCOCC2)C(=O)[C@H]2CC[C@H](C)CC2)c(C(=O)O)s1
InChIKey: CJMUCUZDSIJPFR-IYARVYRRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B L419M mutant
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.62, ALogP 3.86, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
InChIKey: OZFFKOSQNBBYCA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Affinity Biochemical interaction: (Enzymatic inhibition assay) EUB0000311b PRKAA1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.54, ALogP 5.45, HBA 5, HBD 2, PSA 108.6, QED 0.53
Compound (SMILES): Fc1cc(Br)cc2c1C1=NCCN1C(=S)S2
InChIKey: VVPDIYAALCJMRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.21, ALogP 3.04, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Oc1cc(-c2ncc(-c3ccc(Oc4ccccc4)cc3)o2)c(Br)c(Br)c1O
InChIKey: KIXMILGBYMZQTC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.15, ALogP 6.74, HBA 5, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: UQQKVCFHEQIIGA-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.92, ALogP 3.11, HBA 5, HBD 2, PSA 74.07, QED 0.86
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIKey: KDPCOXOOFWCXPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 427.4, ALogP 2.99, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: KIQQPHOZVGKIIP-NFBKMPQASA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXRbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 677.59, ALogP 3.72, HBA 7, HBD 1, PSA 118.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl
InChIKey: XUXDCUQYQUMQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.87, ALogP 3.02, HBA 4, HBD 2, PSA 97.46, QED 0.76
Compound (SMILES): CN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: JDAJQYNRMPEXFU-NIULTJEISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXRbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.6, ALogP 5.73, HBA 5, HBD 1, PSA 94.99, QED 0.32
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2Cn3cc(nn3)COCCCCCCN(CCc3ccc4ccccc4c3)CC[C@H]1O2
InChIKey: IUTIFFCHHGVIJE-DQROVBKRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 634.86, ALogP 6.18, HBA 9, HBD 0, PSA 80.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Sc2ccccc2)cc1Cl
InChIKey: KCHKZYKQHJUTFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.92, ALogP 2.61, HBA 5, HBD 1, PSA 89.7, QED 0.83
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: ZQLODWMGQOHBQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 341.39, ALogP 2.6, HBA 6, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: MOHJRHPKFDUKBW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human PTP1B (1 to 321 residues) by surface plasmon resonance analysis
Measurement: Kd = 2238 nM (pChEMBL 5.650000095367432)
Descriptors: MW 547.2, ALogP 7.14, HBA 6, HBD 2, PSA 84.95, QED 0.25
Compound (SMILES): Cc1cc(C)c(CNc2nc(N[C@@H](C)[C@@H](C)O)nc3c2ncn3C(C)C)cn1
InChIKey: PFRMQZGBTCACGO-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.5, ALogP 3.21, HBA 8, HBD 3, PSA 100.78, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCCC[C@H]32)cc1
InChIKey: FGMWOTOTJBZLHH-AZUAARDMSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using fluorogenic HDAC substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: XWLIUWSVNWAFDJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 476.46, ALogP 2.49, HBA 7, HBD 1, PSA 92.59, QED 0.61
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: HBFALEBDZRZUTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.96, ALogP 1.47, HBA 6, HBD 2, PSA 132.63, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Oc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: IADLCVBIHKTGOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 468.45, ALogP 1.96, HBA 7, HBD 2, PSA 155.85, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: SRNBQQLYBCYORW-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.35, ALogP 3.55, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2cccc(Br)c2)n(C)c1=O
InChIKey: ZVQLGURDERQWHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.3, ALogP 2, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): O=C(NCCO)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AWXOZEOHMQXOAJ-NQNJJODYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of KOR (unknown origin)
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.94, ALogP 0.47, HBA 9, HBD 5, PSA 145.42, QED 0.39
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(Br)c3c1[C@@H](C2)N(C)CC3
InChIKey: QCXMWEJEZDJYLD-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
InChIKey: KRVQMQVYRRLIIY-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged matriptase (G596 to V855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.22
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC
InChIKey: ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to VPS34 in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 535.62, ALogP 1.65, HBA 10, HBD 1, PSA 117.68, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(CNCCCc3ccncc3)cc(=O)c2c1
InChIKey: PALPPRFQCFXPCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 2.95, HBA 3, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@H](F)C1
InChIKey: HOQGZKUBNCAZBE-MNOVXSKESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using [14C]-ethoxyresorufin as substrate preincubated for 2 mins in presence of NADPH followed by substrate addition and measured after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 1.61, HBA 6, HBD 2, PSA 95.91, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.357 nM (pChEMBL 9.449999809265137)
Descriptors: MW 4138.64
Compound (SMILES): CC(C)(C)C#Cc1cc(N(CC(=O)N2CCOCC2)C(=O)[C@H]2CC[C@H](C)CC2)c(C(=O)O)s1
InChIKey: CJMUCUZDSIJPFR-IYARVYRRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 2a NS5A
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 474.62, ALogP 3.86, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
InChIKey: OZFFKOSQNBBYCA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Affinity Biochemical interaction: (Enzymatic inhibition assay) EUB0000311b RPS6KA1
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 468.54, ALogP 5.45, HBA 5, HBD 2, PSA 108.6, QED 0.53
Compound (SMILES): Fc1cc(Br)cc2c1C1=NCCN1C(=S)S2
InChIKey: VVPDIYAALCJMRK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.21, ALogP 3.04, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIKey: KDPCOXOOFWCXPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 427.4, ALogP 2.99, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl
InChIKey: XUXDCUQYQUMQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.87, ALogP 3.02, HBA 4, HBD 2, PSA 97.46, QED 0.76
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2Cn3cc(nn3)COCCCCCCN(CCc3ccc4ccccc4c3)CC[C@H]1O2
InChIKey: IUTIFFCHHGVIJE-DQROVBKRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 634.86, ALogP 6.18, HBA 9, HBD 0, PSA 80.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Sc2ccccc2)cc1Cl
InChIKey: KCHKZYKQHJUTFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.92, ALogP 2.61, HBA 5, HBD 1, PSA 89.7, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCCC[C@H]32)cc1
InChIKey: FGMWOTOTJBZLHH-AZUAARDMSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic HDAC substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: HBFALEBDZRZUTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.96, ALogP 1.47, HBA 6, HBD 2, PSA 132.63, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Oc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: IADLCVBIHKTGOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.45, ALogP 1.96, HBA 7, HBD 2, PSA 155.85, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: SRNBQQLYBCYORW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length N-terminal His6/SUMO-tagged HDAC8 expressed in Escherichia coli BL21 DE3 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.35, ALogP 3.55, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
InChIKey: KRVQMQVYRRLIIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.22
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC
InChIKey: ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.62, ALogP 1.65, HBA 10, HBD 1, PSA 117.68, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(CNCCCc3ccncc3)cc(=O)c2c1
InChIKey: PALPPRFQCFXPCD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity Biochemical interaction (Radioligand binding assay) EUB0000338a DRD4
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.4, ALogP 2.95, HBA 3, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@H](F)C1
InChIKey: HOQGZKUBNCAZBE-MNOVXSKESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 1.61, HBA 6, HBD 2, PSA 95.91, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXZBCIBTOVQQKQ-YGOBJZQWSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 4138.64
Compound (SMILES): CC(C)(C)C#Cc1cc(N(CC(=O)N2CCOCC2)C(=O)[C@H]2CC[C@H](C)CC2)c(C(=O)O)s1
InChIKey: CJMUCUZDSIJPFR-IYARVYRRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days in presence of 40% human serum by luciferase reporter gene assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.62, ALogP 3.86, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
InChIKey: OZFFKOSQNBBYCA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Selectivity interaction (Kinase panel (Eurofins, enzymatic assay)) EUB0000311b RPS6KA3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.54, ALogP 5.45, HBA 5, HBD 2, PSA 108.6, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl
InChIKey: XUXDCUQYQUMQNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.87, ALogP 3.02, HBA 4, HBD 2, PSA 97.46, QED 0.76
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2Cn3cc(nn3)COCCCCCCN(CCc3ccc4ccccc4c3)CC[C@H]1O2
InChIKey: IUTIFFCHHGVIJE-DQROVBKRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H] mesulergine from human recombinant 5-HT2C receptor measured after 120 mins by scintillation counter method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 634.86, ALogP 6.18, HBA 9, HBD 0, PSA 80.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Sc2ccccc2)cc1Cl
InChIKey: KCHKZYKQHJUTFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.92, ALogP 2.61, HBA 5, HBD 1, PSA 89.7, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCCC[C@H]32)cc1
InChIKey: FGMWOTOTJBZLHH-AZUAARDMSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic HDAC substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.46, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: HBFALEBDZRZUTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 438.96, ALogP 1.47, HBA 6, HBD 2, PSA 132.63, QED 0.62
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(Br)c3c1[C@@H](C2)N(C)CC3
InChIKey: QCXMWEJEZDJYLD-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
InChIKey: KRVQMQVYRRLIIY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.22
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC
InChIKey: ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 535.62, ALogP 1.65, HBA 10, HBD 1, PSA 117.68, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(CNCCCc3ccncc3)cc(=O)c2c1
InChIKey: PALPPRFQCFXPCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Selectivity interaction (Radioligand binding assay) EUB0000338a DRD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 2.95, HBA 3, HBD 2, PSA 57.78, QED 0.69