lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+]
InChIKey: KSPFWIJQADGODS-NHDYRKAGSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-YDLVXVFUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: WNAOOYIEDUVWJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.54, ALogP 4.21, HBA 4, HBD 2, PSA 80.58, QED 0.54
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2
InChIKey: WFDMGKLHBPGAOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2
InChIKey: BAIWKWLUINJQMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YOQJEZKIRDCCPQ-VCHYOVAHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4716 nM (pChEMBL 5.329999923706055)
Descriptors: MW 311.34, ALogP 2.25, HBA 5, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): Clc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: PGPQRKGCHHVFPY-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 280.12, ALogP 3.4, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Clc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: IBCZOXNKMXUTOG-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 280.12, ALogP 3.4, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Fc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: GCANLUVJHHUMQW-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 263.66, ALogP 2.89, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Oc1ccccc1Nc1nc(Cl)nc2[nH]cnc12
InChIKey: JNMZHKPRRPZPKR-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): Oc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: GQQGXGBYWOXQSN-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Oc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: VHUGOHZIGGJTGX-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PXGJPRXHBFMPLD-RGFCBMLDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum
Measurement: Ki = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.57, ALogP 3.97, HBA 5, HBD 1, PSA 66.15, QED 0.68
Compound (SMILES): COc1cccc2c(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c[nH]c12
InChIKey: RSLKSFZREXEPHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 451.54, ALogP 4.21, HBA 4, HBD 2, PSA 80.58, QED 0.54
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2
InChIKey: FMNSGIWMBXUZFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2
InChIKey: WQPHROPLMJSADO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.5, ALogP 4.47, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): Br.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: INNWVRBZMBCEJI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: FHYWNBUFNGHNCP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): COc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: VEMDTFVUDJLJKF-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(F)nc3[nH]cnc23)c1
InChIKey: KJBRXNXZODWCMC-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 259.24, ALogP 2.24, HBA 5, HBD 2, PSA 75.72, QED 0.71
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): CCCN(CCCCn1ccc2c(F)cccc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: FZGWFYACOMWHSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2cc(F)ccc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UVAUNLUVSFGRMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2ccc(F)cc21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JDYYDLOQTJPFPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): CCCN(CCCCn1ccc2cccc(F)c21)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: BJKBVFNZRMPFPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 441.52, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.5
Compound (SMILES): Br.Oc1cc2c(c(-c3ccc4ccccc4c3)c1O)CCNCC2c1ccccc1
InChIKey: HPGVTZSRTOLFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in cells
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 381.48, ALogP 5.2, HBA 3, HBD 3, PSA 52.49, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1cnns1
InChIKey: HFCYZXMHUIHAQI-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 220.26, ALogP 2.18, HBA 4, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3c(F)cccc31)CC1CC1)CO2
InChIKey: RGWFYUYDDNFMLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)CC1CC1)CO2
InChIKey: GGBVFZYNEIARBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3ccc(F)cc31)CC1CC1)CO2
InChIKey: RTBRYAGVXCGXOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cccc(F)c31)CC1CC1)CO2
InChIKey: CDFCDFGLNNVGET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 19.25 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.53, ALogP 4.51, HBA 4, HBD 1, PSA 60.49, QED 0.49
Compound (SMILES): Br.Cc1cccc(-c2c(O)c(O)cc3c2CCN(C)CC3c2cccc(C)c2)c1
InChIKey: WKXBRVOJFDBSLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.5, ALogP 5, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3-c2ccc3ccccc3c2)c1
InChIKey: LWWHHIDFSNZETQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.53, ALogP 5.85, HBA 3, HBD 2, PSA 43.7, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cn1
InChIKey: QATLAOQMVQMMNA-BHGWPJFGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.33, ALogP 4.43, HBA 4, HBD 1, PSA 67.49, QED 0.54
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1
InChIKey: OQWZIAVXCYIZNN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 55 mins
Measurement: IC50 = 7491 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.46, ALogP 2.8, HBA 6, HBD 2, PSA 88.71, QED 0.63
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3c(F)cccc31)C1CCC1)CO2
InChIKey: YMDLBNGECVYLRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 17.35 nM (pChEMBL 7.760000228881836)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2
InChIKey: MRAMSUSGNRFHDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10.78 nM (pChEMBL 7.96999979019165)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2
InChIKey: SSFDPERWQHCWII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 12.83 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cccc(F)c31)C1CCC1)CO2
InChIKey: PYLFJHQGWYOKKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 39.95 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.53, ALogP 4.66, HBA 4, HBD 1, PSA 60.49, QED 0.51
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCC(N3CCCC3)C2)cc1
InChIKey: RWNXKETUEWVUIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG in HEK293 cells assessed as inhibition of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 4.09, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cn1
InChIKey: IKOGHFWBOWBGFE-SRZZPIQSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.78, ALogP 4.07, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of methicillin-resistant Staphylococcus aureus DHFR F98Y/H30N double mutant
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc(-c2ccccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: USMIUYUTXWJTSL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The lead compound, X, has an inhibition constant of 38 nM and modest selectivity (8-fold). All of the biphenyl compounds are more potent than the initial lead compound X and exhibit greater selectivity for the pathogenic enzyme. The most potent racemic compound, D(rac), a 5′-biphenyl derivative, is also the most selective of the racemic compounds (944-fold). The single R enantiomer of this 5′-biphenyl analog is the most potent (1.1 nM) and most selective (1273-fold) of all known compounds tested against the Cryptosporidium DHFR enzyme.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: HRBJVYYIBYQKRV-TYZXPVIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.45, ALogP 3.24, HBA 3, HBD 3, PSA 80.14, QED 0.62
Compound (SMILES): CCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UFSULTLEIKMZQU-OMOCHNIRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: HOYKNPXNYUOCRM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O
InChIKey: NWUSHDACDTZXCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.49, ALogP 3.44, HBA 5, HBD 2, PSA 110.32, QED 0.46
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: JHBYRHQSNOLZKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 475.94, ALogP 4.09, HBA 5, HBD 2, PSA 110.32, QED 0.42
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-NFGXINMFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): COc1cc(-c2c(C)cccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: XZXVRKHUCSXVBM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The lead compound, X, has an inhibition constant of 38 nM and modest selectivity (8-fold). All of the biphenyl compounds are more potent than the initial lead compound X and exhibit greater selectivity for the pathogenic enzyme. The most potent racemic compound, D(rac), a 5′-biphenyl derivative, is also the most selective of the racemic compounds (944-fold). The single R enantiomer of this 5′-biphenyl analog is the most potent (1.1 nM) and most selective (1273-fold) of all known compounds tested against the Cryptosporidium DHFR enzyme.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1cc(-c2c(C(C)C)cccc2C(C)C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: VOTVRUAOKKCDKI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The lead compound, X, has an inhibition constant of 38 nM and modest selectivity (8-fold). All of the biphenyl compounds are more potent than the initial lead compound X and exhibit greater selectivity for the pathogenic enzyme. The most potent racemic compound, D(rac), a 5′-biphenyl derivative, is also the most selective of the racemic compounds (944-fold). The single R enantiomer of this 5′-biphenyl analog is the most potent (1.1 nM) and most selective (1273-fold) of all known compounds tested against the Cryptosporidium DHFR enzyme.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(OC)c2C1
InChIKey: JEIPZRACKXFYIK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 414.5, ALogP 5.1, HBA 3, HBD 1, PSA 37.49, QED 0.56
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)CC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: RBRHSYULRVRCBX-UHUGOGIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.54, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)s1)n2CCC(N)=O
InChIKey: QAFHWLBRECIPAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.53, ALogP 3.37, HBA 7, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: ILVXQPRFMVXZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.52, ALogP 3.5, HBA 6, HBD 2, PSA 110.32, QED 0.45
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O
InChIKey: XHDJLFMWGGDHMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.44, ALogP 2.43, HBA 7, HBD 2, PSA 136.35, QED 0.46
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O
InChIKey: ANPULBVRORHAGO-VABKMULXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.64, ALogP 5.47, HBA 5, HBD 1, PSA 81.7, QED 0.15
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC(C)=O
InChIKey: VSAGFURGDFIYMO-HJOGWXRNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.66, ALogP 5.86, HBA 5, HBD 1, PSA 81.7, QED 0.18
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-CQSZACIVSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The lead compound, X, has an inhibition constant of 38 nM and modest selectivity (8-fold). All of the biphenyl compounds are more potent than the initial lead compound X and exhibit greater selectivity for the pathogenic enzyme. The most potent racemic compound, D(rac), a 5′-biphenyl derivative, is also the most selective of the racemic compounds (944-fold). The single R enantiomer of this 5′-biphenyl analog is the most potent (1.1 nM) and most selective (1273-fold) of all known compounds tested against the Cryptosporidium DHFR enzyme.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(=O)NC)c2C1
InChIKey: VZLIWDYGGZDESG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.52, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(=O)NC)c2C1
InChIKey: VZLIWDYGGZDESG-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 441.52, ALogP 4.45, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: FTFDKAXJKYPQQO-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 409.51, ALogP 4.05, HBA 3, HBD 2, PSA 71.35, QED 0.59
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CC(CCOC(=O)c1ccccc1)N(C)C.Cl
InChIKey: XKYPBBXBNHNEGY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): COc1cccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 15 mins by ELISA
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: WGWHJLDAXAFZNG-CLFYSBASSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.33, ALogP 2.52, HBA 3, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey: YSONDVUDUHZIBU-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 306.71, ALogP 3.51, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): CC(C)NCC(O)COc1ccc2c(c1)CCCN2Cc1ccccc1
InChIKey: JUVWASPQEPNQTK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at adrenergic beta-2 receptor
Measurement: EC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 354.49, ALogP 3.38, HBA 4, HBD 2, PSA 44.73, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: IKWFQXGEZRZQLT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.28, ALogP 4.37, HBA 6, HBD 1, PSA 123.58, QED 0.6
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1
InChIKey: ATGWUPYXIYFRKP-WQLSENKSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.37, ALogP 3.33, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc2ccccc12
InChIKey: KHWBBJGNDBRXEW-WQLSENKSSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.37, ALogP 3.33, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIKey: VHOZFHYPZOTVKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3c[nH]c4ccccc34)CCNC2)cc1
InChIKey: DUCJOVLKXCHFKO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)nc1
InChIKey: ABAOWFCFAADMKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Fc1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: RBNFIIOAQFISLC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.37, ALogP 3.78, HBA 1, HBD 2, PSA 27.82, QED 0.76
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: AXGALHYEZXVPRS-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from rat GnRH receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.59, ALogP 4.66, HBA 7, HBD 2, PSA 102.56, QED 0.24
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3Cl)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: VPAUFXIBDRBNIX-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 598.05, ALogP 5.17, HBA 7, HBD 2, PSA 102.56, QED 0.22
Compound (SMILES): COc1cccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)c1
InChIKey: NPBACWUTGOBPGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 306.41, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): c1ccc(CCC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: IYTYICIRVUHWDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 290.41, ALogP 4.03, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Cn1ccc2cc(C3(Cc4ccccc4)CCNC3)ccc21
InChIKey: OSXVIZKTSFAUPG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 290.41, ALogP 3.65, HBA 2, HBD 1, PSA 16.96, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: JIQNPRNQHOWEMG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): N#Cc1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: OSAULANLOUKVQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 301.39, ALogP 3.51, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): NC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: CRTQNTKRJCYBET-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.41, ALogP 2.74, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): N#CC(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: RRLHIEVDUMVEBI-FQEVSTJZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 479.97, ALogP 3.09, HBA 6, HBD 3, PSA 128.05, QED 0.55
Compound (SMILES): N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)c(F)c1
InChIKey: IRJUSGUHNFMVCK-OAQYLSRUSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 56 by 1H/13C-HSQC 2D NMR spectroscopy
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 486.48, ALogP 3.03, HBA 6, HBD 3, PSA 153.79, QED 0.4
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CNC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: WQZFFUKLKSSLDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 333.44, ALogP 3, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: XBZYPUYXVGRGJR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 347.46, ALogP 3.34, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2ccc(C3(Cc4ccccc4)CCNC3)cc12
InChIKey: GVFNSRVEVUSCRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.39, ALogP 3.51, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): CC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: YOAPWCHKPSMTER-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 200.28, ALogP 2.42, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): CCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: PNEAEOHMGHCGPC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 228.34, ALogP 3.2, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: FIIZGBLPZZYXCS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 242.37, ALogP 3.59, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): CCCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: OUBMDYCXTDANEM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 278.38, ALogP 3.07, HBA 4, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn[nH]1
InChIKey: JVOYAZCLPXVADL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 258.33, ALogP 2.58, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: WLGSNIINFUDWJC-PESPDQJRSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 526.04, ALogP 2.65, HBA 6, HBD 3, PSA 124.57, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)Nc1ccc(Oc2ccc(OC)cc2)c(C(=O)NCc2csc(-c3cccs3)n2)c1
InChIKey: JRGQZQQTSQNVKL-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.65, ALogP 5.15, HBA 8, HBD 3, PSA 101.58, QED 0.27
Compound (SMILES): OB(O)c1ccc(Oc2ccccc2)cc1
InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Carbonic anhydrase pre-incubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 214.03
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QCQZFHOGRCQNIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.69, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1
InChIKey: WQXHZCYCKCQFQP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.46, ALogP 4.71, HBA 4, HBD 1, PSA 62.66, QED 0.56