lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: GXKHPUKGZPDYCB-YWZLYKJASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.45, ALogP 1.93, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QBECUNYDIMMBJO-CPJSRVTESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 605.54, ALogP 2.76, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M3 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: CWPCXTXIKFDSTN-YWZLYKJASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 575.9, ALogP 2.58, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: XDTUFIAIIBWXBZ-YWZLYKJASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.44, ALogP 2.07, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: DDAYCLMEFHFVCY-YWZLYKJASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.44, ALogP 2.07, HBA 6, HBD 4, PSA 150.9, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Cc1noc(C2CN3CCC2C3)n1
InChIKey: JRYHRRQEXVCFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested in vitro for depolarizing response on the rat superior cervical ganglion (mediated by Muscarinic M1 receptor)
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 179.22, ALogP 0.8, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: TUVRDSTTWFDDHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 307.4, ALogP 2.5, HBA 3, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst4) expressed in CHO-K1 cells.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: PKQPMQYJGPSJFR-KKSFZXQISA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.48, ALogP 1.61, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Brc1ccc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c12
InChIKey: RBUDKKJLRVBPDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 370.29, ALogP 4.25, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: JLZIBIQTDGMAFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 291.4, ALogP 3.49, HBA 2, HBD 1, PSA 22.27, QED 0.8
Compound (SMILES): CC1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: MKJHGVZTPBBKML-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 308.38, ALogP 2.59, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Clc1ccc2[nH]ccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: IRFLVVGRMBDQSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCCF
InChIKey: IZRBTAOACLYFOA-PVINZEOUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against Retinoic acid receptor gamma was determined in vitro by using [3H]ATRA as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 374.5, ALogP 6.27, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: PTQPGYBOZKMKKV-OFVILXPXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 616.45, ALogP 3.61, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NDEBJOYSLDGPCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 303.36, ALogP 4.36, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: QISLMXIYRQCLIR-FUMNGEBKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.71, ALogP 1.38, HBA 7, HBD 6, PSA 116.48, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QERRYNKMJLOQEN-CYFREDJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 591.51, ALogP 3.08, HBA 6, HBD 4, PSA 150.9, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cc(F)cc1F
InChIKey: RZTNFNUQIOVICT-URXFXBBRSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 573.52, ALogP 2.94, HBA 6, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: GUKVULLJWDLSGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound's binding affinity against Dopamine receptor D2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.6, ALogP 4.07, HBA 5, HBD 1, PSA 51.71, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COP(C)(=O)c1ccccc1
InChIKey: ULCFZQSGHFDDRB-KZEYCJPUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 581.56, ALogP 2.7, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccnc(C(F)(F)F)n1
InChIKey: ACJYSQZZDDSVHX-AVRDEDQJSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 589.53, ALogP 2.34, HBA 8, HBD 4, PSA 176.68, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: KJKPUONOAGOHEL-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 631.58, ALogP 3.2, HBA 6, HBD 4, PSA 150.9, QED 0.13
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: GUTLHNWEBBMLCC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 593.72, ALogP 5.32, HBA 6, HBD 3, PSA 100.13, QED 0.29
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1CCCC2
InChIKey: OICXIBPVOXVRBW-GDNBJRDFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.29, ALogP 4.17, HBA 2, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum recombinant leucine aminopeptidase
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1CCCC2
InChIKey: NPNOMACTPXEJJY-PTNGSMBKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 3.4, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: FOGMNVRCPAJQDZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 591.75, ALogP 5.83, HBA 6, HBD 2, PSA 79.9, QED 0.31
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AHCOOGMIZVMEKD-PKUSAGTQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 622.77, ALogP 6.77, HBA 7, HBD 1, PSA 108.51, QED 0.15
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STVSJGZHUJJREA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: JROBWQZZQGDCLF-QNGOZBTKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)cc1
InChIKey: IEDHIXOGGAHSLI-JCMHNJIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)c1
InChIKey: FUXHNAHZJZOIIP-JCMHNJIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JDCGTCRTLUOWTP-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 384.82, ALogP -0.1, HBA 10, HBD 4, PSA 128.79, QED 0.53
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
InChIKey: RIXHNSFDUIBDSB-QHCPKHFHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 530.63, ALogP 4.74, HBA 6, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XETGFITVYCWVGB-KDJFERLWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 567.09, ALogP 5.88, HBA 7, HBD 2, PSA 117.3, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O)C(N)=O
InChIKey: XHTPNLWJKHXMSN-UBLLTGQXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 872, ALogP -1.12, HBA 10, HBD 12, PSA 360.78, QED 0.02
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C)cc1
InChIKey: CACGBSVXIXSELL-PKUSAGTQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 577.77, ALogP 6.83, HBA 5, HBD 2, PSA 74.16, QED 0.22
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KADUIVAIJUZKJS-KDJFERLWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 532.64, ALogP 5.23, HBA 7, HBD 2, PSA 117.3, QED 0.2
Compound (SMILES): CN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1
InChIKey: QKXPAKQCFJVAFI-NRFANRHFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 523.64, ALogP 3.2, HBA 7, HBD 1, PSA 71.74, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XUTYIKZHTPPGMX-NPIMDBKXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 787.92, ALogP -0.98, HBA 8, HBD 10, PSA 297.88, QED 0.07
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin)
Measurement: IC50 = 603.75 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Binding constant for MARK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CCSNUTWWOMOIBR-GSPXPSQGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 902.03, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-GSPXPSQGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YQTAOHSPORUWMC-WUVHBKSUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 594.71, ALogP 6.04, HBA 7, HBD 2, PSA 117.3, QED 0.18
Compound (SMILES): CC(C)C1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1
InChIKey: OXDMFICMRHFYME-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 649.84, ALogP 6.18, HBA 6, HBD 3, PSA 130.6, QED 0.12
Compound (SMILES): CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: ASPBFSRVAPVCDU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2838 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.76, ALogP 3.7, HBA 4, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: XTLYDYMVKAGVIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1
InChIKey: JEZMYAZTGNMODX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 621.78, ALogP 5.68, HBA 6, HBD 3, PSA 130.6, QED 0.14
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]c2c1CCCC2
InChIKey: NQIZOXPPUYQOQV-QNGOZBTKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 5.07, HBA 2, HBD 3, PSA 82.19, QED 0.51
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JZHXLYHEWUWHQL-LVYIWIAJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 632.63, ALogP 7.83, HBA 5, HBD 2, PSA 74.16, QED 0.19
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
InChIKey: WORLFHNBHSSAJQ-FQEVSTJZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 494.6, ALogP 4.05, HBA 6, HBD 1, PSA 68.5, QED 0.43
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NSKBAKJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake was determined
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: The binding affinity towards 5-hydroxytryptamine 2A receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: FHSRUXRMSRJDQV-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.41, ALogP 2.03, HBA 3, HBD 3, PSA 105.05, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OZAXJINUJRJQJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 467.57, ALogP 0.86, HBA 10, HBD 0, PSA 80.77, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: PEQAQVCHUDMZPB-UVTDQMKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.39, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)c1
InChIKey: NHBNPOFEIABVTF-STZFKDTASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: BCEALSZPAPLOJG-ZHZULCJRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 5.05, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: RFHPWPWVGFSLOP-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.22, ALogP 4.15, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIKey: ADVDNJCNXOTAHZ-NRFANRHFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 580.67, ALogP 3.93, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: JPLUPRIZLHXUPQ-INIZCTEOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.5, ALogP 2.91, HBA 6, HBD 2, PSA 91.28, QED 0.45
Compound (SMILES): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: SJLRBGDPTALRDM-QFIPXVFZSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Inhibition of recombinant GluA3 receptor flop isoform expressed in Xenopus oocytes assessed as inhibition of 300 uM kainate-induced current by patch clamp electrophysiological assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.72, ALogP -0.9, HBA 9, HBD 9, PSA 220.93, QED 0.07
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: CKNQIKAQBWDTIP-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 3.08, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21
InChIKey: CLHMTFQYMLYQME-FQEVSTJZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.59, ALogP 3.28, HBA 7, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: FZYFCOVGBMTUON-DHDCSXOGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.39, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12
InChIKey: INSBKYCYLCEBOD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.29, ALogP 2.56, HBA 3, HBD 2, PSA 74.57, QED 0.6
Compound (SMILES): C#CCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: PLIZATYBBWQRCS-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 192.26, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): C/C(=C/c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-RAXLEYEMSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: In vitro binding affinity for Retinoic acid receptor RAR beta
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: NUMBAUNTQNULKR-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 196.29, ALogP 2.55, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: UBKDBZOZDHJNMJ-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 210.32, ALogP 2.94, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZEYTZKVCOZMUKL-KRWDZBQOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.53, ALogP 3.17, HBA 6, HBD 2, PSA 77.29, QED 0.46
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-QSAPEBAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes
Measurement: Ki = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CCCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: FBIJMGDONHWTCL-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 224.35, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: IADKHNLYTDEPGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of Mitogen-activated protein kinase p38 beta
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): c1ccc(CN2CCN(c3cccc4[nH]cnc34)CC2)cc1
InChIKey: ZNBOBGDGUIWKPE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 292.39, ALogP 2.89, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: PSWUORNVMIRUSW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The compound was tested for binding affinity against Alpha-1A adrenergic receptor from human clones.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: PIPVZEXRFVHTJJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 341.84, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCC2)c[nH]1
InChIKey: OIZPEHGNLMQBCW-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCC2CCCCC2)c[nH]1
InChIKey: FBYWKEWYNYSRHY-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1
InChIKey: KOWVJDFMEZKDDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: GCIXFQFILPSHQY-WMZOPIPTSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Binding affinity towards human Caspase-9
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 414.46, ALogP 1.91, HBA 5, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of radiolabeled RS 102221 from human 5HT2C receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NBFZVLQBKCNVGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: QCJIDMPIJUWNKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJUSHLPQKJYNMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C/C=C1/c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: DISSGPVGANAWAA-ZUWFHJRGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.45, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NLYUVFZOJUSMNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 304.44, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CNC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)C(C)C
InChIKey: GENCGRYQOPIGLR-BONVTDFDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 30 mins before Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate addition measured 1 hr after substrate addition by fluorescence based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 479.38, ALogP 0.04, HBA 6, HBD 4, PSA 150.9, QED 0.21