lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: RTXXHDKZVSNDOF-XJDOXCRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.42, ALogP 4.04, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): c1ccc(OCCNCC2COC3(CCCCC3)O2)cc1
InChIKey: QOHCMEXFTPJIRF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha1a adrenergic receptor expressed in CHO cell membranes after 30 mins by TopCount liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 291.39, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): Nc1nc2c(s1)COc1ccccc1-2
InChIKey: NVHFPWSBQGIUJA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 204.25, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): N=C(N)N/N=C/c1ccccc1
InChIKey: WNPXUCYRKHVMAD-IZZDOVSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 162.2, ALogP 0.5, HBA 2, HBD 3, PSA 74.26, QED 0.34
Compound (SMILES): CCCCCCCCCCCCO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: YLOJBTIMLDRMEJ-OMTGHCCBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 99.2 nM (pChEMBL 7)
Descriptors: MW 500.64, ALogP 1.16, HBA 7, HBD 6, PSA 189.72, QED 0.09
Compound (SMILES): COC(=O)[C@H](c1ccc2ccccc2c1)[C@H]1CCCCN1
InChIKey: DNRNSIJBSCBESJ-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 283.37, ALogP 3.24, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: PFUSBAPXPQZUIJ-IINAIABHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 81.81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.39, ALogP -2.35, HBA 7, HBD 6, PSA 189.72, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: MJYHESARPKNXPY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 522.59, ALogP 2.22, HBA 8, HBD 4, PSA 182.84, QED 0.25
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1
InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1BR (unknown origin) assessed as inhibition constant
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): COc1ccc2c(Cc3ccc(C(C)(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: KOYOPIKZUCOWJM-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibition of Chitin synthase 1 in Candida albicans (chs3del::hisG/chs3del::hisG) microsomes using UDP-[U14C]-GlcNac as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 482.6, ALogP 5.98, HBA 4, HBD 0, PSA 40.8, QED 0.34
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-AWEZNQCLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-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 = 3791 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIKey: JGFDZZLUDWMUQH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.63, ALogP 7.34, HBA 0, HBD 0, PSA 0, QED 0.18
Compound (SMILES): NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Inhibition of full length recombinant human N-terminal HA-tagged/C-terminal FLAG-tagged TAAR1 expressed in CHOK1 cells assessed as increase in cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.18, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO
InChIKey: UOUAEIUEKYLOBU-VVWMKKEXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.31, ALogP -3.58, HBA 6, HBD 6, PSA 121.38, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2
InChIKey: MULXFGRQRGZGNO-GOTSBHOMSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]apamin from SK3 (unknown origin) expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.61, ALogP 4.65, HBA 6, HBD 0, PSA 43.4, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](CCC[C@@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2
InChIKey: MULXFGRQRGZGNO-DHIUTWEWSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]apamin from SK3 (unknown origin) expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 454.61, ALogP 4.65, HBA 6, HBD 0, PSA 43.4, QED 0.58
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: RTXXHDKZVSNDOF-XJDOXCRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of human Dipeptidylpeptidase IV.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 400.42, ALogP 4.04, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): c1ccc(OCCNCC2COC3(CCCCC3)O2)cc1
InChIKey: QOHCMEXFTPJIRF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from recombinant human alpha1b adrenergic receptor expressed in CHO cell membranes after 30 mins by TopCount liquid scintillation counting method
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.39, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): Nc1nc2c(s1)COc1ccccc1-2
InChIKey: NVHFPWSBQGIUJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.25, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): N=C(N)N/N=C/c1ccccc1
InChIKey: WNPXUCYRKHVMAD-IZZDOVSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 3324 nM (pChEMBL 5.478000164031982)
Descriptors: MW 162.2, ALogP 0.5, HBA 2, HBD 3, PSA 74.26, QED 0.34
Compound (SMILES): COC(=O)[C@H](c1ccc2ccccc2c1)[C@H]1CCCCN1
InChIKey: DNRNSIJBSCBESJ-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 283.37, ALogP 3.24, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: MJYHESARPKNXPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.59, ALogP 2.22, HBA 8, HBD 4, PSA 182.84, QED 0.25
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1
InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1DR (unknown origin) assessed as inhibition constant
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cell membranes after 30 mins
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIKey: JGFDZZLUDWMUQH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.63, ALogP 7.34, HBA 0, HBD 0, PSA 0, QED 0.18
Compound (SMILES): NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activation of rat TAAR1 expressed in Syrian hamster AV12-664 cells assessed as accumulation of cAMP after 30 mins using cAMP XS EA/CL as substrate by luminescence method
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 355.18, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO
InChIKey: UOUAEIUEKYLOBU-VVWMKKEXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human small intestine microsomal maltase using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.31, ALogP -3.58, HBA 6, HBD 6, PSA 121.38, QED 0.28
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: RTXXHDKZVSNDOF-XJDOXCRVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 400.42, ALogP 4.04, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): c1ccc(OCCNCC2COC3(CCCCC3)O2)cc1
InChIKey: QOHCMEXFTPJIRF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha1d adrenergic receptor expressed in CHO cell membranes after 30 mins by TopCount liquid scintillation counting method
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 291.39, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): Nc1nc2c(s1)COc1ccccc1-2
InChIKey: NVHFPWSBQGIUJA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.25, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): N=C(N)N/N=C/c1ccccc1
InChIKey: WNPXUCYRKHVMAD-IZZDOVSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 162.2, ALogP 0.5, HBA 2, HBD 3, PSA 74.26, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: MJYHESARPKNXPY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.59, ALogP 2.22, HBA 8, HBD 4, PSA 182.84, QED 0.25
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1
InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2AR (unknown origin) assessed as inhibition constant
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-AWEZNQCLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of human TAAR1 expressed in Syrian hamster AV12-664 cells co-expressing GalphaS protein assessed as accumulation of cAMP after 30 mins using cAMP XS EA/CL as substrate by luminescence method in presence of RX821002 and alprenolol
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.18, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-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 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: RTXXHDKZVSNDOF-XJDOXCRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 400.42, ALogP 4.04, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): c1ccc(OCCNCC2COC3(CCCCC3)O2)cc1
InChIKey: QOHCMEXFTPJIRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HeLa cell membranes after 30 mins by TopCount liquid scintillation counting method
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 291.39, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): Nc1nc2c(s1)COc1ccccc1-2
InChIKey: NVHFPWSBQGIUJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.25, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1
InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin) assessed as inhibition constant
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as increase in cAMP release after 30 mins by BRET assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.18, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): Nc1nc2c(s1)COc1ccccc1-2
InChIKey: NVHFPWSBQGIUJA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.25, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1
InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2CR (unknown origin) assessed as inhibition constant
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14804
Assay: Inverse agonist activity at human TAAR5 expressed in HEK293 cells by Alphascreen assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.18, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): Nc1nc2c(s1)COc1ccccc1-2
InChIKey: NVHFPWSBQGIUJA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.25, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1
InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 (unknown origin) assessed as inhibition constant
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 355.18, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1
InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5-HT5AR
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) star cells incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 882.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
InChIKey: MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.3, ALogP 3.29, HBA 4, HBD 1, PSA 71.67, QED 0.52
Compound (SMILES): C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: OBDOVFRMEYHSQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.56, ALogP 4.26, HBA 7, HBD 2, PSA 69.21, QED 0.42