lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCN([C@@H](CCC(N)=O)C(N)=O)C(=O)[C@@H]2C)C1=O
InChIKey: FMTAQWMOLHFOLT-VJANTYMQSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HIF-1alpha(unknown origin)/human p300 CH1 domain (323 to 423 residues) PPI extracted from Escherichia coli incubated for 1 hr by SpectraMax iD5 MultiMode microplate reader analysis
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 494.64, ALogP -0.57, HBA 6, HBD 3, PSA 159.14, QED 0.35
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(OC)cc(-c2cnc3cnccn23)c1
InChIKey: DXOYCYZZJKPEAW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 3696 nM (pChEMBL 5.429999828338623)
Descriptors: MW 516.52, ALogP 6.91, HBA 5, HBD 1, PSA 68.52, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(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)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: TYKYLDWKGPIVOY-LHTWGCJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3754.3
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)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)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=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@@H](C)O
InChIKey: YROPBALKTBNHTG-VRVQTJRSSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.335 nM (pChEMBL 9.470000267028809)
Descriptors: MW 3919.45
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIKey: PRJHEJGMSOBHTO-UHFFFAOYSA-N
Target: TRPC1/TRPC5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48995
Assay: Inhibition of human TRPC5/human TRPC1 expressed in HEK293 cells assessed as reduction in englerin A-induced calcium entry incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 524.88, ALogP 3.67, HBA 9, HBD 1, PSA 100.51, QED 0.38
Compound (SMILES): COCCN1CCC(Nc2nccc(-c3cnn4c3CCCC4)n2)CC1
InChIKey: AKRNKIGWLAVTLG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length GST-tagged CDK2 (1 to 298(end) amino acids)/Cyclin E1 (1 to 410(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.47, ALogP 2.2, HBA 7, HBD 1, PSA 68.1, QED 0.86
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)NO
InChIKey: BZSGIZBNTRIRIE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 371.35, ALogP 2.41, HBA 6, HBD 2, PSA 129.85, QED 0.25
Compound (SMILES): O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
InChIKey: NLHGPDUHURNAHF-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.52, ALogP 4.23, HBA 8, HBD 2, PSA 116.07, QED 0.37
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Uncompetitive inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using [3H]SAM as substrate assessed as apparent inhibition constant incubated for 30 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIKey: PRJHEJGMSOBHTO-UHFFFAOYSA-N
Target: TRPC4/TRPC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBN4
Assay: Inhibition of human TRPC4/human TRPC1 expressed in HEK293 cells assessed as reduction in englerin A-induced calcium entry incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 524.88, ALogP 3.67, HBA 9, HBD 1, PSA 100.51, QED 0.38
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-CCYWVKEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): CCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: DIXGQSOZDFEDOS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.52, ALogP 5.53, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: JPFUYLMSZRZCFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.56, ALogP 5.67, HBA 7, HBD 1, PSA 60.56, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IOVHNTGPBGVBFQ-QVSSDPGQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1720.97
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-CCYWVKEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): CCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: DIXGQSOZDFEDOS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.52, ALogP 5.53, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: JPFUYLMSZRZCFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.56, ALogP 5.67, HBA 7, HBD 1, PSA 60.56, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IOVHNTGPBGVBFQ-QVSSDPGQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1720.97
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-CCYWVKEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): CCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: DIXGQSOZDFEDOS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.52, ALogP 5.53, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: JPFUYLMSZRZCFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.56, ALogP 5.67, HBA 7, HBD 1, PSA 60.56, QED 0.42
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-CCYWVKEMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): CCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: DIXGQSOZDFEDOS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.52, ALogP 5.53, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CCCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: JPFUYLMSZRZCFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.56, ALogP 5.67, HBA 7, HBD 1, PSA 60.56, QED 0.42
Compound (SMILES): N#Cc1ccc(CS(=O)(=O)c2ccc3nc(N)sc3c2)cc1
InChIKey: IJWKBZSTSGACBS-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 329.41, ALogP 2.72, HBA 6, HBD 1, PSA 96.84, QED 0.8
Compound (SMILES): C[C@@]12COc3c(Br)cccc3[C@@H]1CCN2
InChIKey: GKALLXNUCAXRAR-JOYOIKCWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.15, ALogP 2.68, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4NC[C@@H]23)CC1
InChIKey: WCICLOUJTXBWJG-KBLCWGLDSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Activity at RORbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.58, ALogP 5.7, HBA 5, HBD 2, PSA 103.78, QED 0.32
Compound (SMILES): Cl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: MZNPTTQFPOIFFO-RRHSQXQGSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 10 mins by liquid scintillation counting method
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 407.3, ALogP 4.42, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCOCC2)ccc1C
InChIKey: ZFFQUKVWTLUZRB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human C-terminal His6-tagged cathepsin L (Glu113 to Val333 and Ala114 to Val333 residues) expressed in mouse myeloma cells using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 4.65, HBA 9, HBD 2, PSA 91.43, QED 0.36
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCO3)CC2)n1
InChIKey: SRBNCTZWNGFYDI-UHFFFAOYSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.97, ALogP 3.12, HBA 6, HBD 2, PSA 83.3, QED 0.72
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(CCCO)CC3)cc2oc1=O
InChIKey: IEMVOQOAOQXSRB-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation rate constant by surface plasmon resonance assay
Measurement: Kd = 31700 nM (pChEMBL 4.5)
Descriptors: MW 345.44, ALogP 2.88, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: LRMWPUURCIXKOC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human microsomal CYP2C19 expressed in baculovirus infected BTI-TN-5B1-4 cells incubated for 30 mins by luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: XBZDKDNYELJFTM-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 576.62, ALogP 3.51, HBA 12, HBD 6, PSA 209.89, QED 0.11
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCC(c3ccccn3)CC2)c1
InChIKey: TVMUAXPFJKYAST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 323.44, ALogP 3.6, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(O)cc1
InChIKey: GACYFVHJTJAISZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccccc2Cl)s1
InChIKey: IWZSXNAYGNWSMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cells assessed as suppression of 100 nM CP55,940-induced reduction in forskolin-stimulated cAMP production pre-incubated for 25 mins before forskolin and CP55,940 addition and measured after 22 mins by BRET CAMYEL cAMP assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.27, ALogP 6.37, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(C(F)(F)F)c2)C3)n(C)c1=O
InChIKey: FSPXFKQAILTVQX-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 407.4, ALogP 1.51, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(OCCc3ccccc3)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: BNSRTUZWFZBOJW-NUWOTIPASA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 692.82, ALogP 5.84, HBA 8, HBD 4, PSA 173.57, QED 0.07
Compound (SMILES): C[C@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: SJEUBPPXBQTDKG-ZDUSSCGKSA-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 378.91, ALogP 1.93, HBA 6, HBD 3, PSA 94.3, QED 0.68
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccc3[nH]ccc3c2)C1=O
InChIKey: WVGGJQVCOTYFPV-FQEVSTJZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of 5-[(S)-3-(3-Chloro-5-fluoro-benzylcarbamoyl)-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxylic Acid (3-Amino-propyl)-amide-Dy647 binding to recombinant full length N-terminal GFP-fused MetAP2 (unknown origin) expressed in HEK293 cells by FCCS analysis
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 385.37, ALogP 2.23, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1F
InChIKey: QYOMEYPVKYGUEE-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccn1)CCO2
InChIKey: XQUOWYVEKSXNET-RYGJVYDSSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of full length human Nav1.3 expressed in HEK293 cells at -60 mV holding potential by manual patch clamp electrophysiology method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 537.54, ALogP 4.65, HBA 7, HBD 1, PSA 97.31, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCCNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AMRVVLGYSQKIMV-KMAVCZJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Ala mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 646.74, ALogP 0.15, HBA 8, HBD 5, PSA 196.87, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SCCO)cc1Cl
InChIKey: UYZHGPXBEKLXKD-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.93, ALogP 2.13, HBA 5, HBD 3, PSA 109.49, QED 0.64
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1
InChIKey: GPAVHWNLQIBJCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 326.37, ALogP 0.48, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: FEJZVGPREBSBIT-UCHKMINESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Activity at RORbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.59, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.31
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)cc2c(=O)[nH]1
InChIKey: JWZBILLJZHUAOY-LBPRGKRZSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.49, ALogP 1.65, HBA 7, HBD 6, PSA 191.26, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: JBNBUAOVEXTUNO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 537.61, ALogP 4.34, HBA 9, HBD 3, PSA 111.72, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1C
InChIKey: JAHBFOVLZZJYDG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human C-terminal His6-tagged cathepsin L (Glu113 to Val333 and Ala114 to Val333 residues) expressed in mouse myeloma cells using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 542.68, ALogP 5.41, HBA 8, HBD 2, PSA 82.2, QED 0.35
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](Nc2cccc(Cl)c2)[C@H]1O
InChIKey: FKUBEGFGZGNZHU-DISONHOPSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity at recombinant human N-terminal Galectin 9 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.77, ALogP 3.66, HBA 6, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LKCRBUFMFBJKHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 496.46, ALogP 4.52, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)NO
InChIKey: BZSGIZBNTRIRIE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 to 482 residues) expressed in sf21 cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.35, ALogP 2.41, HBA 6, HBD 2, PSA 129.85, QED 0.25
Compound (SMILES): Cl.N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FYZYNONXSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.22
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(F)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: HTLMLNGBQHKZMI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of recombinant human N-terminal GST-fused wild-type IDH2 using sodium (D)-isocitrate as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.48, ALogP 2.92, HBA 8, HBD 1, PSA 99.63, QED 0.39
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3)cc1
InChIKey: FVFSUZHBTIUSFU-YERRWYKUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-VPR-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1605.78
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(c2ccccc2)N2CCCC2)cc1
InChIKey: HQPKNVJWNKZNBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 366.38, ALogP 2.33, HBA 4, HBD 1, PSA 89.7, QED 0.82
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIKey: JNJMDCMRJOXGIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 332.4, ALogP 4.47, HBA 3, HBD 3, PSA 61.19, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(F)c2)C3)n(C)c1=O
InChIKey: HVBUYIGVXXNFEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 357.39, ALogP 0.63, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)cc(C)c1S(N)(=O)=O
InChIKey: CBKZLFQUWVHQPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.57, ALogP 2.86, HBA 7, HBD 4, PSA 143.1, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BSASWESTQXYVIM-UAFVBSIISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 in human MOLT4 cells by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 604.79, ALogP 3.21, HBA 6, HBD 3, PSA 120.14, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: ZQIGQWHCYZZREV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.29, ALogP 1.8, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cnc(N(C)C)c(-c3ccc(C#N)cc3)c2)cc1
InChIKey: QDVWKIWDKJSFEW-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human full length TNIK in HEK293 cells co-transfected with full length SMAD1 incubated for 2 hrs by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 384.48, ALogP 4.49, HBA 4, HBD 1, PSA 69.02, QED 0.7
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIKey: DZTJZUAOGBUBNK-HXUWFJFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Displacement of [3H]-JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 511.58, ALogP 2.65, HBA 9, HBD 2, PSA 136.63, QED 0.63
Compound (SMILES): COc1cc(N2CCNC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: XTOSJDBUWRFEGO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.01, ALogP 4.34, HBA 8, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIKey: JCDBXTYJLBHCTL-BRWVUGGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cells assessed as decrease in forskolin-stimulated cAMP levels after 30 mins
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.52, ALogP 4.43, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): C=CCCn1cc(-c2ccc(C)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: IPJBCIJCPIYZEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 3.35, HBA 4, HBD 1, PSA 67.33, QED 0.68
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc(F)c3)c3ccc(OC)cc23)[nH]1
InChIKey: JEEISHOETYAZSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.5, ALogP 4.07, HBA 6, HBD 2, PSA 106.08, QED 0.45
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCN)c4ccccc43)CC2)CC1.Cl.Cl
InChIKey: DGBPMRFUIBNOCA-XWOHEVPJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.58, ALogP 4.99, HBA 3, HBD 1, PSA 34.19, QED 0.81
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: ZTVVBJSLBZEJEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 369.45, ALogP 2.03, HBA 4, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): Nc1nc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: YTLXZBYKKIEEEO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.22, ALogP 4.76, HBA 4, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2)C3)n(C)c1=O
InChIKey: OFZIERSDRHBFPG-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 373.84, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1OC
InChIKey: KZUGTQOTBXXYQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.35, ALogP 3.9, HBA 9, HBD 0, PSA 97.32, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: DKBSGYPCHLEGLU-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 520.4, ALogP 3.66, HBA 7, HBD 6, PSA 181.97, QED 0.2
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding affinity to recombinant human full-length N-terminal GST-tagged PIM3 expressed in baculovirus expression system using S6K2 peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 901.82
Compound (SMILES): CN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C4CC4)C3)c2)C1
InChIKey: QFRIGJQJVRCBFQ-HNNXBMFYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to human partial length CECR2 (P423 to D543 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 523.46, ALogP 2.09, HBA 7, HBD 1, PSA 100.43, QED 0.62
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccccc3F)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: LBETYHWTGGCABN-DZBNJKESSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 515.55, ALogP 2.65, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIKey: DQGQXFRCIYCGOE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human N-terminal tagged human HDAC8 expressed in HEK293T/17 using Boc-[TFA-Lys]-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 779.85, ALogP 4.49, HBA 12, HBD 5, PSA 217.19, QED 0.04
Compound (SMILES): O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIKey: PHWPEULWFLWFAR-RTBURBONSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged c-KIT (T544 to V976 residues) expressed in sf9 cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]-ATP by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 563.48, ALogP 6.61, HBA 4, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3ccccc3)n2)CC1
InChIKey: FRSPYOUEGGGSKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 9531 nM (pChEMBL 5.019999980926514)
Descriptors: MW 300.37, ALogP 0.78, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC1CCCC1
InChIKey: XRNYMDLTXKVPLN-DAFNUICNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human recombinant 5-HT7 receptor expressed in CHOK1 cells measured after 60 mins in the presence of serotonin by LANCE TR-FRET assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.68, ALogP 4.52, HBA 7, HBD 1, PSA 83.58, QED 0.25
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: SYUNDQXGLSULAL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): S=C1Sc2cc(Cl)ccc2C2=NCCCN12
InChIKey: HFTPEFGKDFCIRR-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: PIEYONFDGVLHEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta N836D mutant (unknown origin) expressed in Sf21 cells co-expressing p85 by kinase-glo luminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QELHFWJQCDDNQW-CQAYMILNSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 39740 nM (pChEMBL 4.400000095367432)
Descriptors: MW 814, ALogP 3.35, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2c(F)cccc12
InChIKey: YWKQWQPXUJFBNY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 407.83, ALogP 5.66, HBA 3, HBD 1, PSA 59.3, QED 0.44
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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NSC(=O)[C@H](C)N)[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: YPIQNQWJOBKIHM-QYOLMBQDSA-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 = 0.724 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3620.23
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
InChIKey: GKEVLRUIWRFAPB-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.99, ALogP 3.85, HBA 4, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
InChIKey: NLHGPDUHURNAHF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.52, ALogP 4.23, HBA 8, HBD 2, PSA 116.07, QED 0.37
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIKey: YQOZDAYFNOUKMV-MJTWZYIFSA-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 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 862.94, ALogP 7.44, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): O=C(/C=C/C=C/C(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: HJXUJENNGOAAKE-ZPUQHVIOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 404
Compound (SMILES): CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
InChIKey: JLCCNYVTIWRPIZ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Competitive inhibition of Flag-tagged human PRMT5/his-tagged MEP50 (unknown origin) expressed in baculovirus expression system using [3H]SAM as substrate assessed as apparent inhibition constant incubated for 30 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.56, ALogP 1.05, HBA 7, HBD 3, PSA 110.69, QED 0.58