lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(C)=O
InChIKey: BCGHKURMNAHJEA-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.5, ALogP 6.61, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCNCCCCN)C(=O)O
InChIKey: QOMWTFAFMDSEDH-ULQDDVLXSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 459.59, ALogP -0.22, HBA 7, HBD 7, PSA 196.87, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YBJFLDODKPSJPR-AVGNSLFASA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 388.47, ALogP -0.59, HBA 6, HBD 6, PSA 184.84, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCCNCCCN)C(=O)O
InChIKey: YFFPGILLFURGLT-JYJNAYRXSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 445.56, ALogP -0.61, HBA 7, HBD 7, PSA 196.87, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCN)C(=O)O
InChIKey: NZQGXDSCMFIXES-SRVKXCTJSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 374.44, ALogP -0.98, HBA 6, HBD 6, PSA 184.84, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: AUIUPLGGDKKRNX-SRVKXCTJSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.48, ALogP -1.67, HBA 6, HBD 7, PSA 223.22, QED 0.1
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: ABGHTQVGZLITLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 409.7, ALogP 4.67, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: XGGONOBOZIOZOA-GUBZILKMSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP -1.73, HBA 6, HBD 6, PSA 179.05, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCN)C(=O)O
InChIKey: APCWUTMJBRRZIT-DCAQKATOSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 360.41, ALogP -1.37, HBA 6, HBD 6, PSA 184.84, QED 0.25
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1c(C(=O)NO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MCHQWZGOSNWJTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 396.66, ALogP 4.93, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)s1
InChIKey: APCFEGJUKJTYCB-ONNFQVAWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 233.75, ALogP 2.37, HBA 3, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2
InChIKey: JUXYQVLOCMVIJF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was evaluated for binding affinity against human Dopamine receptor D3 transfected in CHO cell membranes to stimulate [3H]thymidine uptake
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 480.44, ALogP 5.97, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: WLYQLQVFJXFMJD-WLRTZDKTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 262.17, ALogP 2.96, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N/C(S)=N/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: OMVGKAWQTXZISA-UUILKARUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 248.14, ALogP 2.57, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): O=C(CCCCCc1ccccc1)C(F)(F)F
InChIKey: OYIOJJUJKLHWGM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 244.26, ALogP 3.92, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(CCCCCCc1ccccc1)C(F)(F)F
InChIKey: LKXJGCHERZYPOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 258.28, ALogP 4.31, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): O=C(CCCCCCCc1ccccc1)C(F)(F)F
InChIKey: BAGRIDDIIFOCBK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 272.31, ALogP 4.7, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: LDXAPIWITLZXNM-DEOSSOPVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 511.55, ALogP 3.75, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: MYUYYJFZKXHBBD-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.54, ALogP 3.37, HBA 4, HBD 3, PSA 86.36, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): CCCCCCC(=O)C(F)(F)F
InChIKey: DPXNESFWZZBKJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 182.19, ALogP 3.09, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CCCCCCCC(=O)C(F)(F)F
InChIKey: NDQOKFMZSIKVBG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 196.21, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ZMEBUTVJAGSXAU-RRDHAXPNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1037.19
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: FKGMYQLIIAUAEG-WAYDFHHGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 981.08, ALogP -0.48, HBA 11, HBD 14, PSA 391.43, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: FAIJOLLBIRKGMK-YNYTUOIJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1009.16
Compound (SMILES): NCCCCCCCCc1c[nH]cn1
InChIKey: IXZDLPYKIIELLK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of guinea pig by the displacement of [3H]mepyramine, bound to membranes of CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 195.31, ALogP 2.25, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): NCCCCCCc1c[nH]cn1
InChIKey: QDMPFGBUXBHFTH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 167.26, ALogP 1.47, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)C(F)(F)F
InChIKey: ZKJPGCCWKBTIBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 224.27, ALogP 4.26, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C(O)c1ccc(O)cc1O
InChIKey: UIAFKZKHHVMJGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(Cl)c1
InChIKey: MKKISLULTIRJOZ-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 241.75, ALogP 2.7, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: QRZDLEJRUISZCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.82, ALogP 7.12, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): Cc1c(C(=O)NN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JTJORYHEPQPVJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.68, ALogP 4.41, HBA 4, HBD 2, PSA 72.94, QED 0.39
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)N(C)C(=O)N1C
InChIKey: JNWYRENLYPYLET-SANMLTNESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 514.59, ALogP 4.8, HBA 3, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: RVTBBZNNLYWUCX-NTEUORMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory concentration against cruzain of Trypanosoma cruzi
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 276.19, ALogP 3.35, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): NCCCc1c[nH]cn1
InChIKey: IHDFTEVCMVTMSP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): Cc1c(-c2ccccc2Cl)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: BQYLCESBRUFPJL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(CNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: VDVSSKIIVMPSPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against [3H]- CPX binding (post-Xanthine)
Measurement: Kd = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 451.48, ALogP 1.29, HBA 8, HBD 2, PSA 135.92, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: OLUIVMRSUSSFJF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 365.45, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.74
Compound (SMILES): Oc1nc(-c2ccccc2)cn1C1CCN(Cc2ccccc2)CC1
InChIKey: ULAAUNIOEAKYBR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.44, ALogP 4.09, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(O)n(C3CCN(Cc4ccccc4)CC3)c2C)cc1
InChIKey: VYIBPAZWROJPIT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 361.49, ALogP 4.71, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(O)n(C3CCN(Cc4ccccc4)CC3)c2C)cc1
InChIKey: JSOOBIHCFROWDG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.49, ALogP 4.41, HBA 5, HBD 1, PSA 50.52, QED 0.72
Compound (SMILES): Cc1c(C(=O)NC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CSFJAMJQXZFBLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 422.74, ALogP 5.95, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: BCSKTPXLEUWETE-PNIVNVQDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 931.08, ALogP 1.13, HBA 11, HBD 11, PSA 311.24, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NLKUJNGEGZDXGO-XVKPBYJWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 252.27, ALogP -0.15, HBA 4, HBD 4, PSA 112.65, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: CSNGNSGPJGKNGF-PEURKWGASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1085.25
Compound (SMILES): CCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: SHOWUJOJRJIEAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.72, ALogP 5.56, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1ccccc1
InChIKey: MKDJCTAYFLKGEM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2 adrenergic receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 251.33, ALogP 3.03, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: QOOWRKBDDXQRHC-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing HeLa cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 217.27, ALogP -0.97, HBA 4, HBD 4, PSA 118.44, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: BQXKNSNMZOPNLD-RANNHXKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1117.23
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl.Cl
InChIKey: MVNXETBTTGVOLO-VZBZPWRVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: DTDJSCVMRMPHSY-YAQHVWCZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 954.12, ALogP 1.9, HBA 10, HBD 11, PSA 306.8, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: HECLSELVNRJUPJ-PEURKWGASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1110.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LCDWSUSRECLAGB-GYABJUTGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 1021.15
Compound (SMILES): COC(=O)N1C(=O)N(C)C(C)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: GPVSQYKLAUEUBR-AREMUKBSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.6, ALogP 4.94, HBA 5, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FKGMYQLIIAUAEG-IWYPZQBHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 981.08, ALogP -0.48, HBA 11, HBD 14, PSA 391.43, QED 0.02
Compound (SMILES): CCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: ZSPZNVMNSATHGF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration against Triacylglycerol hydrolase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 252.32, ALogP 5.04, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: IWOQWCKSTOAOMQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibitory concentration against human Dopamine receptor D4.2 in CHO cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 435.63, ALogP 4.64, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: ACXCLVVRXJUJEC-VWLOTQADSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.57, ALogP 4.46, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C1=O
InChIKey: ACUBKRQETGSILZ-AREMUKBSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 550.59, ALogP 3.96, HBA 5, HBD 1, PSA 103.47, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QVFYVVPXPHGRPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.77, ALogP 6.19, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: UMLUCOPZERDAMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.77, ALogP 6.34, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: UYWFSEXEAMKGLC-AREMUKBSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 525.58, ALogP 4.33, HBA 4, HBD 2, PSA 88.47, QED 0.53
Compound (SMILES): N#Cc1ccccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: ZRWCHZNUZHLTHH-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.53, ALogP 3.46, HBA 4, HBD 3, PSA 97.26, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NOC(=O)Cc1cc(=O)oc2cc(O)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OINFPVXXMDBRDU-FMIBWVSXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for GST- Src-SH2 domain in ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 979.84, ALogP -0.16, HBA 16, HBD 12, PSA 421.13, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-YTQITFJLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl SH2 domain binding PDGF receptor
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SLIGZKCYNJYEBT-HZVOAMQSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for GST- Src-SH2 domain in ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 665.7, ALogP -0.74, HBA 9, HBD 9, PSA 277.63, QED 0.08
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: WWSQNSZOZLXYNN-RUZDIDTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 493.56, ALogP 3.85, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: SEMGUZQVJIXJHC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.44, ALogP 3.15, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): Cc1c(C(=O)NCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SEPJSDDWJRTZIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 452.77, ALogP 5.31, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: XYXNUQHJTZCNJL-OTTDYNEPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1067.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: UDFGXERNWSSYPF-GARNQQMTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1083.17
Compound (SMILES): Cc1c(C(=O)NNCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OBZZFGRUAYSGAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.79, ALogP 5.7, HBA 4, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: VEYJKJORLPYVLO-RYUDHWBXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Biological activity was measured against Angiotensin I converting enzyme
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 280.32, ALogP 0.49, HBA 4, HBD 4, PSA 112.65, QED 0.61
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: LDXAPIWITLZXNM-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 511.55, ALogP 3.75, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1C
InChIKey: JNWYRENLYPYLET-AREMUKBSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.59, ALogP 4.8, HBA 3, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: ACXCLVVRXJUJEC-RUZDIDTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 500.57, ALogP 4.46, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): O=C(O)Cn1ccc(C(=O)c2ccccc2)c1
InChIKey: NFEXRSVGIRNYEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): Cc1c(C(=O)NCCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NLXMPBZCLYDHPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.74, ALogP 4.92, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CC(=O)N1C(=O)N(C)C(C)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: JLIUDRVXSXMEGO-HHHXNRCGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 542.6, ALogP 4.72, HBA 4, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1
InChIKey: CHSVWGZALFVOMB-RUZDIDTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.57, ALogP 4.46, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: BATHQYAQIQGDNM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 347.46, ALogP 4.4, HBA 4, HBD 1, PSA 41.29, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IFEQRVFNHZESHM-IHDKKPDCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1140.27
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VJBDOTLBLPVVTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.77, ALogP 4.78, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MULBSGRUZZRZRP-CNPLJXGKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1054.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIKey: KYJHQSMYCIORJD-JXTWLXLKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1011.11
Compound (SMILES): N#CC1(c2ccc(F)cc2)CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: YVYVBMJSGUJZBA-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 497.52, ALogP 3.41, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@@H]2CCCNC2)c2ccccc12
InChIKey: XHHLNSWTGQCLAS-MHZLTWQESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.24, ALogP 6.79, HBA 6, HBD 1, PSA 49.74, QED 0.25
Compound (SMILES): O=C1NC=C(C(=O)NCCCN2CCC(O)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: HFLJPWVGDQIPJB-JOCHJYFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 488.51, ALogP 2.83, HBA 4, HBD 4, PSA 93.7, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DNUSSGXYBREKAM-RANNHXKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1101.23
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: UUTGTTDZMUFZGA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: ZCDDPEAAEDRNJF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)n(-c2ccccc2)c(=O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: JICSUTQEGNUBOG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 423.56, ALogP 5.45, HBA 4, HBD 0, PSA 30.17, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)N/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: PHIVDHYJHQIRIB-WOCDQNSKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for GST- Src-SH2 domain in ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 895.81, ALogP 0.41, HBA 13, HBD 13, PSA 384.85, QED 0.04
Compound (SMILES): Cc1c(-c2ccccc2)n(C)c(=O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: BXEHOLVBINGZIE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 361.49, ALogP 4, HBA 4, HBD 0, PSA 30.17, QED 0.7
Compound (SMILES): O=C(Nc1nccc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: FDQXLORJWMWFGU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D4 stably expressed in HEK393 cell lines
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 360.46, ALogP 4.02, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): N#Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: QCNCXPPJUJSUHJ-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1D adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.54, ALogP 3.14, HBA 5, HBD 3, PSA 121.05, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MUFXDFWAJSPHIQ-XDTLVQLUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.35, ALogP 0.88, HBA 4, HBD 4, PSA 112.65, QED 0.6
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 474.34, ALogP 5.1, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCCCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: MDUGTPMCNLQBPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 451.79, ALogP 5.84, HBA 4, HBD 2, PSA 58.95, QED 0.35
Compound (SMILES): CCCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: ARUKUAWRYPZUPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.76, ALogP 5.45, HBA 4, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): CCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: OIYSBANBFORQTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 6061 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.73, ALogP 5.06, HBA 4, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LIBMVZSNXFIDIR-PDSARRMPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 1041.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: IWSUNBYVEYOHFF-PEURKWGASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1109.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: HECLSELVNRJUPJ-STTPMUQHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 1110.24
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCCc4ccccc4)CC3)C1CO2
InChIKey: WYFPZXUWZCKNMJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 451.57, ALogP 3.07, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): N=C(N)c1ccc(N2CCCCN(c3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: XPIYAMCDVRTICO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of trypsin.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.43, ALogP 2.48, HBA 3, HBD 4, PSA 123.29, QED 0.5