lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: OKHXBJLIBJDJMV-KQWISETMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 4 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1602.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: OHFMRHZLQMSCRN-VKYCMGGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 4 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: FLQGGHIOZAPIQO-JDFSLKTNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 4 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1552.76
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase K103N mutant assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: DOXJXXFTEWRETQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.48, ALogP 4.37, HBA 9, HBD 4, PSA 107.88, QED 0.36
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: BJNCGWGKNWXUIL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.46, ALogP 4.28, HBA 8, HBD 3, PSA 95.85, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: CUTRRQNUXLUQCJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.46, ALogP 3.96, HBA 8, HBD 2, PSA 87.06, QED 0.53
Compound (SMILES): CC(C)N(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: AODUHZPEXFCKHF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.49, ALogP 4.35, HBA 8, HBD 2, PSA 87.06, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to mGluR1
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: MTEOAQVTLKPFRA-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2)o1
InChIKey: GEHXWVPLQWJJQM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.43, ALogP 5.72, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: HFYMEXOYISDCMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.34, ALogP 3.36, HBA 5, HBD 1, PSA 91.61, QED 0.64
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: AOIKKLIBKSSHQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]astemizole binding to Potassium channel HERG
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.68, ALogP 6.19, HBA 6, HBD 1, PSA 72.16, QED 0.23
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of IL-8 release by HEK293 cells expressing PKC-beta2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of IL-8 release by HEK293 cells expressing PKC-beta2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of IL-8 release by HEK293 cells expressing PKC-beta2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: GTYYDEJOAHEDLZ-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity determined against human Chymotrypsin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.5, ALogP 5.08, HBA 8, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of IL-8 release by HEK293 cells expressing PKC-beta2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1
InChIKey: ZLUOAFAJSUPHOG-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity determined against human Chymotrypsin
Measurement: Ki > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: LMIPLKOPDQGFNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]astemizole binding to Potassium channel HERG
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of IL-8 release by HEK293 cells expressing PKC-beta2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of IL-8 release by HEK293 cells expressing PKC-beta2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: KOVNFJBXMBASSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]astemizole binding to Potassium channel HERG
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 581.68, ALogP 5.42, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-KYJUHHDHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)C
InChIKey: IIHVBDVYBDSPPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC(=N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XKNLDUVCXUEIJO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against kallikrein
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.36, ALogP 5.32, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: ZDOVFDLIJJGVQM-APNXPRSCSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 836.99, ALogP 0.21, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: RAUPUVQHUFXDQT-IYLLGVDMSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of carboxypeptidase A (unknown origin) assessed as reduction in degradation of N-(4-methoxyphenylazoformyl)-Phe-OH using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 851.02, ALogP 0.6, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-DDDALXFXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-MDMVXOTPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1570.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: QBYHLGIJWBFDGJ-IIJHQOGRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 4 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1609.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: OHFMRHZLQMSCRN-VKYCMGGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 4 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: FLQGGHIOZAPIQO-JDFSLKTNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 4 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1552.76
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: DOXJXXFTEWRETQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms tyrosine kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.48, ALogP 4.37, HBA 9, HBD 4, PSA 107.88, QED 0.36
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: BJNCGWGKNWXUIL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms tyrosine kinase
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 378.46, ALogP 4.28, HBA 8, HBD 3, PSA 95.85, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: CUTRRQNUXLUQCJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms tyrosine kinase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.46, ALogP 3.96, HBA 8, HBD 2, PSA 87.06, QED 0.53
Compound (SMILES): CC(C)N(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: AODUHZPEXFCKHF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms tyrosine kinase
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 392.49, ALogP 4.35, HBA 8, HBD 2, PSA 87.06, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: MTEOAQVTLKPFRA-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsome FAAH assessed as reduction in 4-pyren-1-ylbutanoic acid release after 60 mins by reverse phase HPLC-based fluorescence method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in HEK293 cells by [3H]anandamide carbon filtration assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: JYUGYSAVKIDZKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FADBMGBZPIJMIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: GTYYDEJOAHEDLZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity determined against human urokinase
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 559.5, ALogP 5.08, HBA 8, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1
InChIKey: ZLUOAFAJSUPHOG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity determined against human urokinase
Measurement: Ki > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-KYJUHHDHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-MDMVXOTPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1570.8
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase Y181C mutant assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADGRF1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in HEK293 cells preincubated for 5 mins before substrate addition by [3H]anandamide carbon filtration assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FADBMGBZPIJMIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]resiniferatoxin from human Transient receptor potential vanilloid 1 receptor; (n=2)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]astemizole binding to Potassium channel HERG
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: GTYYDEJOAHEDLZ-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity determined against human activated protein C
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 559.5, ALogP 5.08, HBA 8, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]astemizole binding to Potassium channel HERG
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1
InChIKey: ZLUOAFAJSUPHOG-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity determined against human activated protein C
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]astemizole binding to Potassium channel HERG
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-DDDALXFXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activation of human adenosine A2B receptor
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-MDMVXOTPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1570.8
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase Y188L mutant assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in HEK293 cells preincubated for 30 mins before substrate addition by [3H]anandamide carbon filtration assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Potassium channel HERG
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1
InChIKey: ZLUOAFAJSUPHOG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibitory concentration against Fibroblast growth factor receptor 2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha expressed in HEK293T cell membrane fractions using PNP butyrate as substrate preincubated for 20 mins followed by substrate addition by colorimetric surrogate substrate assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in HEK293 cells preincubated for 60 mins before substrate addition by [3H]anandamide carbon filtration assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma using [gamma-33P]-ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma using [gamma-33P]-ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma using [gamma-33P]-ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of DAGLalpha in mouse brain proteome pre-incubated for 30 mins followed by ABP MB064 probe addition for 15 mins by ABPP assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma using [gamma-33P]-ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35