lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: HSWWFIPPMAFLPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-fused human MLK3
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.52, ALogP 4.58, HBA 4, HBD 2, PSA 63.49, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2Cc1ccc(Cl)cc1
InChIKey: AFCLEMNPGSUBDT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.78, ALogP 1.41, HBA 6, HBD 2, PSA 72.68, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
InChIKey: DYLHJNWFUXMPCG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.6, ALogP 4.77, HBA 7, HBD 0, PSA 87.28, QED 0.44
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FBIBREHNRFMLIZ-PVHODMMVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.63, ALogP 3.05, HBA 4, HBD 2, PSA 95.74, QED 0.46
Compound (SMILES): CC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: YBCXRFXRMKTZQS-ZNZIZOMTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 504.61, ALogP 2.66, HBA 4, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C)C1=O
InChIKey: GQPNXZXCXCXNAT-MUEKUWCCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.58, ALogP 2.27, HBA 4, HBD 2, PSA 95.74, QED 0.53
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIKey: VEWBFNJDWKCEPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.28, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C(C)C)C1=O
InChIKey: SUZIFVSOOKUPKE-PVHODMMVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.63, ALogP 2.9, HBA 4, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O
InChIKey: HJSDVHQHZYTQEH-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 560.67, ALogP 3.22, HBA 4, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)C
InChIKey: SCWYPKQWJXXMFD-NGDRWEMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 602.75, ALogP 4.25, HBA 4, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
InChIKey: VTKKYXSRNMKYHV-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.7, ALogP 2.85, HBA 5, HBD 2, PSA 108.05, QED 0.34
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCC(=O)N1
InChIKey: NSBYFZXDVSHNEF-WDSZSSPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.73, ALogP 2.48, HBA 5, HBD 3, PSA 127.92, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cscn1
InChIKey: NOMHNUFAKKUFFP-GGCFSWKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 629.76, ALogP 3.97, HBA 6, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1
InChIKey: BKDGLTMSFYSIAO-RTOKGZNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1
InChIKey: NVXVBSBXBTZZNU-RTOKGZNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1
InChIKey: BUTABXHVJVEFTF-RTOKGZNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)N
InChIKey: RDQOUEKWQGRDRJ-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 603.74, ALogP 2.94, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CC1
InChIKey: GEDCOLLODBJRNS-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 601.72, ALogP 2.69, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCC1
InChIKey: DUSMRMPLECSLRG-NGDRWEMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.75, ALogP 3.08, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCCC1
InChIKey: WOWDZBDFXRWMIV-AYQJTBPPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 629.78, ALogP 3.47, HBA 5, HBD 3, PSA 124.84, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC
InChIKey: JICSVJQEGDFDBH-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 589.71, ALogP 2.42, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC
InChIKey: AHYGIWNTGDKMRR-SUAIOLNFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 603.74, ALogP 2.81, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
InChIKey: RQHOEQDAYOKRHG-JVVMDBNWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 615.75, ALogP 2.96, HBA 5, HBD 3, PSA 110.85, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1
InChIKey: DEMSFZJYAYNEHZ-ZRTHHSRSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 629.78, ALogP 3.35, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1
InChIKey: DZBWWVGXDVRUHV-RTOKGZNSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 629.78, ALogP 3.2, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: SYYCZXDFWBANLC-WLPVSNDTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 677.82, ALogP 3.92, HBA 5, HBD 3, PSA 110.85, QED 0.22
Compound (SMILES): CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from dopamine D4 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.02, ALogP 4.75, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIKey: OGXCCWPSBAOWEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.82, ALogP 3.54, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: FHERKDAGTCJXFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.83, ALogP 6, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: GMJBSGFSLCGHEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.85, ALogP 6.39, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RYOHTLPDVCSHSF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: SXVZDDYARZWATR-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.29, ALogP 4.89, HBA 4, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCCC2c1ccccc1
InChIKey: LTSQOGQDXSXTPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.44, ALogP 2.33, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
InChIKey: HQZBFDAIHIKVRO-CXAGYDPISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: ZOZCBLGQKDOWFZ-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.69, ALogP 4.76, HBA 4, HBD 3, PSA 56.4, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: MNEXDVSJIUQQRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1
InChIKey: XNOPUGWJDVUCJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: IDVXTFYPPUNLDO-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membranes after 60 mins by gamma counting method
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 469.31, ALogP 2.01, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: RXQPWAXTLUQACC-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual electrophysiology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.46, ALogP 4.01, HBA 7, HBD 1, PSA 76.31, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOCC3)nncc2c1
InChIKey: OZELIFLDRWQKKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 9685 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.47, ALogP 3.33, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: OYVCLLCTQUHVCE-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 4831 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.5, ALogP 3.72, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2ccc3c(N4CCOCC4)nncc3c2)c1
InChIKey: KNLFQURAVAITLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.03, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)nncc2c1
InChIKey: PRMZAUJLQXIACS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 5954 nM (pChEMBL 5.21999979019165)
Descriptors: MW 361.45, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C
InChIKey: IOIMDJXKIMCMIG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 3.21, HBA 3, HBD 4, PSA 91.49, QED 0.45
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): c1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: RKRVRTJVCWZOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cell membrane after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: OMRGMEMGXQGGKE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 2.24, HBA 5, HBD 1, PSA 59.27, QED 0.77
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GWXXZRJKZRKCOK-MOROJQBDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 526.36, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: PZWWYAHWHHNCHO-FGHAYEPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from DOR in rat brain membrane measured after 2 hrs
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1062.29
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](O)[C@@](F)(CO)C3)c[nH]c12
InChIKey: VFUSATHXTREUCA-UFBFGSQYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled assay
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 282.27, ALogP -0.87, HBA 5, HBD 4, PSA 105.24, QED 0.59
Compound (SMILES): NC(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from rat recombinant iGluR6(V,C,R) receptor expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.4, ALogP -0.04, HBA 9, HBD 6, PSA 213.28, QED 0.26
Compound (SMILES): C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IERDGZPVSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human GluN2B expressed in Xenopus laevis oocytes assessed as reduction in glutamate and glycine stimulated ion flux by two-electrode voltage clamp assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZUBCUEXAMNVTMP-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 720.24, ALogP 0.28, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-ZWDYZTTJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 735.85, ALogP 0.78, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21
InChIKey: KWQTWTSUJDYVIO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.46, ALogP 1.32, HBA 10, HBD 3, PSA 151.13, QED 0.39
Compound (SMILES): CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1
InChIKey: ZKHLFXGNCPJHKW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.43, ALogP 5.95, HBA 3, HBD 2, PSA 36.95, QED 0.45
Compound (SMILES): CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1
InChIKey: NXZXRPKKYIPBNO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 phosphorylation in human Cal33 cells by Western blot analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.42, ALogP 3.61, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
InChIKey: FXTBDJZGDJJCQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.37, ALogP 3.83, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)O
InChIKey: PETHBUJXGHVGGK-YFKPBYRVSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 257.27, ALogP -1.3, HBA 6, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2sccc21)C(=O)O
InChIKey: XTASTURWHDUENT-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1
InChIKey: VXIOVOURIXSOTD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 5.08, HBA 4, HBD 2, PSA 77.04, QED 0.61
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNC3)c21
InChIKey: ATYOXMQKXVJYSG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.47, ALogP 1.19, HBA 10, HBD 3, PSA 137.14, QED 0.53
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12
InChIKey: FCDSTYYADHPQEM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 4.11, HBA 8, HBD 1, PSA 76.81, QED 0.38
Compound (SMILES): Cc1cc(NCCN2CCCCC2)c2ccc3ccccc3c2n1
InChIKey: QITUAKDIBCEXLI-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 4.59, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC
InChIKey: VHSBBVZJABQOSG-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.39, ALogP 2.28, HBA 5, HBD 3, PSA 70.95, QED 0.65
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCNC3)c21
InChIKey: KGPGFQWBCSZGEL-CYBMUJFWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21
InChIKey: JHMAEWUXAYBMPA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.61, ALogP 2.82, HBA 11, HBD 3, PSA 146.37, QED 0.2
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1
InChIKey: JOQXWQAZSGUWDV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.48, ALogP 2.62, HBA 8, HBD 4, PSA 166.68, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: DIFKFIKRWZMOHH-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.91, ALogP 4.32, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)N(CCN(C)C)Cc4ccco4)sc3c2c1
InChIKey: GZVKFJBGMUZJMD-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.96, ALogP 5.21, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): CN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1
InChIKey: QFKQUMBUFVKQBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.36, ALogP 1.35, HBA 6, HBD 1, PSA 82.07, QED 0.9
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: JFGQRULHEDULON-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 289.38, ALogP 3.03, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: MLJNEZGRUHNCDZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.83, ALogP 3.68, HBA 5, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: DCYZSPHKXACGQZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 334.38, ALogP 2.93, HBA 7, HBD 2, PSA 114.91, QED 0.56
Compound (SMILES): COc1ccc(OC)c(Sc2c(C)[nH]c3nc(N)[nH]c(=O)c23)c1
InChIKey: IKLXSHDEPYGLRG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 332.39, ALogP 2.31, HBA 6, HBD 3, PSA 106.02, QED 0.68
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: XCUXAMZFZYDIPS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.27, ALogP 4.33, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: KSZCLJVWTZYNHV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.27, ALogP 4.33, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: TWUJXLORHMDNAN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 3845.62 nM (pChEMBL 5.420000076293945)
Descriptors: MW 382.4, ALogP 2.93, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): CN(C)/C=C/C=C1C(=O)CCCC1=O
InChIKey: NTATWNGYBCNGDV-XBXARRHUSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7283 nM (pChEMBL 5.139999866485596)
Descriptors: MW 193.25, ALogP 1.31, HBA 3, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1
InChIKey: GXPQVRIHPFBPOG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 280.34, ALogP 1.01, HBA 6, HBD 2, PSA 90.86, QED 0.85
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PXTOBFKTYOPTQD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.45, ALogP 4.18, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: YBAWMCIYEPWXPM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 290.37, ALogP 2.42, HBA 6, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
InChIKey: DJDBVVIJYBSLIT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 307.38, ALogP 3.17, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): O=C(O)C1Nc2ccccc2C2C=CCC12
InChIKey: WRJCENKZISEXPF-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.25, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: GKNPSSNBBWDAGH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): c1ccc(OCCNC[C@@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): N=C(N)Nc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: WNJKNADHWJKYGZ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16590 nM (pChEMBL 4.78000020980835)
Descriptors: MW 263.3, ALogP 2.6, HBA 3, HBD 3, PSA 87.68, QED 0.49
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cc1
InChIKey: QTEYPAXEBVFYCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.75, ALogP 3.42, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIKey: DXGLGDHPHMLXJC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3)nncc2c1
InChIKey: LQXUFIFTFVOCHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 5.16, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1
InChIKey: GQXMJOSCBRZMKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 5524 nM (pChEMBL 5.260000228881836)
Descriptors: MW 393.49, ALogP 5.47, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: ITESNYBWKVFAEV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.91, ALogP 3.97, HBA 4, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3)nc(N)n2)CC1
InChIKey: GXRZHULPUGZJMQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in HEK293T cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 298.39, ALogP 1.42, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1
InChIKey: NIJGWJIOMPHDBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.35, ALogP 1.48, HBA 5, HBD 1, PSA 58.28, QED 0.89
Compound (SMILES): Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1C(=O)O
InChIKey: ARODOYFAWYMBKK-CNHKJKLMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.06, ALogP 4.67, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): CN1CCN(c2cc(-c3ccc(Cl)cc3)nc(N)n2)CC1
InChIKey: YYUPHZVTHXGIJI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to histamine H4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 303.8, ALogP 2.13, HBA 5, HBD 1, PSA 58.28, QED 0.92