lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIKey: PJWMINWCBXFJAI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.61, ALogP 3.57, HBA 4, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(O)cccc2C1
InChIKey: ZGSHIAJEAFZHNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 423.6, ALogP 3.79, HBA 5, HBD 1, PSA 39.18, QED 0.7
Compound (SMILES): CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2c(O)cccc2C1
InChIKey: VBPWMWMHKVCXQD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 462.47, ALogP 5.09, HBA 4, HBD 1, PSA 29.95, QED 0.62
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-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 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 5.608 nM (pChEMBL 8.25)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIKey: FZSPJBYOKQPKCD-VIFPVBQESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: ZPFXAOWNKLFJDN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1955.6 nM (pChEMBL 5.710000038146973)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 2091 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1049.7 nM (pChEMBL 5.980000019073486)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccncc1
InChIKey: WRHZTTISLCLBBE-OQLLNIDSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.24, ALogP 1.24, HBA 4, HBD 1, PSA 67.24, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccccc1
InChIKey: FEHWEDNVSQUYNH-XNTDXEJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 225.25, ALogP 1.85, HBA 3, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1
InChIKey: AGJBLWCLQCKRJP-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Br)cc1
InChIKey: HVMRJFFCKYXQOK-CXUHLZMHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.15, ALogP 2.61, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: SSGCHTFAHFBUJG-OQLLNIDSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cccs1
InChIKey: OVTBJOBSMVRHJS-MDWZMJQESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-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 = 8799.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIKey: RUJBDQSFYCKFAA-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 382.46, ALogP 4.44, HBA 6, HBD 0, PSA 61.64, QED 0.74
Compound (SMILES): CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
InChIKey: ZUXABONWMNSFBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding of Compound 102 to Dopamine D2 Receptors (Membrane Preparation): The ability of Compound 102 to bind the dopamine D2 receptor in a membrane preparation was examined. Medium was removed from dopamine D2 receptor cells and washed with PBS. A lysis buffer (250 mM sucrose, 1 nM EDTA, 10 mM Tris HCl buffered at pH 7.2 plus protease inhibitors) was added and cells scrapped using a plate scrapper. Cells were homogenized with 20 manual up and down strokes in a glass homogenizer. Intact cells, nuclei, and cell debris were removed by centrifugation of the homogenate at 500×g for 10 minutes at 4° C., the supernatant was removed, and the pellet resuspended in assay buffer.Membrane preparations were incubated with 3H spiperone until equilibration. Separation of bound from free radioligand was carried out using a Packard Filtermate Harvester and glass filter plates. Radioactivity was measured using a Packard Topcount. To 20 μL of D2 membranes were mixed 20 μL of 3H spiperone and 10 μL test compound or reference ligand in binding buffer in a nonbinding 96 well plate, and incubated for <120 minutes. Prior to filtration, a 96 well harvest filter plate was coated with 0.33% polyethyleneimine for 30 minutes and then washed with assay buffer. The binding reaction was transferred to the filter plate and washed three times with wash buffer, dried, scintillant added, and radioactivity counted on a Topcount NXT.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.83, ALogP 2.03, HBA 4, HBD 1, PSA 30.87, QED 0.87
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: XHEXBBPSQHCXFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 565.78, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): CC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FCEIDPNJEFCNEY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.73, ALogP 5.02, HBA 5, HBD 2, PSA 101.57, QED 0.42
Compound (SMILES): CC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): CC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: PBLMAPNZDLBYOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 565.18, ALogP 5.68, HBA 5, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): Cc1ccc(CC(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: MBFLALIYFBMPJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 537.72, ALogP 4.23, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: NJQVVEQQDASVGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 502.68, ALogP 4.34, HBA 5, HBD 2, PSA 101.57, QED 0.47
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: JWXHFGHEMXYZOR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 520.67, ALogP 4.48, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(Cl)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: UJUTVGATQFTSHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 537.12, ALogP 5, HBA 5, HBD 2, PSA 101.57, QED 0.42
Compound (SMILES): COc1cc(C(C)C(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: OYGOFWNPGFKSDH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 532.7, ALogP 4.35, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: KEBSGEOWFWZBNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 516.7, ALogP 4.52, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: FOJDWLDFVVPKDW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 534.69, ALogP 4.66, HBA 5, HBD 2, PSA 101.57, QED 0.43
Compound (SMILES): COc1cc(C(C)(C)C(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: ZWXVCXZXXCMLFX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 546.73, ALogP 4.53, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): Cc1ccc(CC(CNC(=O)C2(c3ccc(NS(C)(=O)=O)cc3)CC2)COC(=O)C(C)(C)C)cc1C
InChIKey: CXTIQQLCXJJMIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 514.69, ALogP 4.27, HBA 5, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): Cc1ccc(CC(CNC(=O)C2(c3ccc(NS(C)(=O)=O)c(F)c3)CC2)COC(=O)C(C)(C)C)cc1C
InChIKey: BZSPLBLRORRSLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 532.68, ALogP 4.41, HBA 5, HBD 2, PSA 101.57, QED 0.44
Compound (SMILES): COc1cc(C2(C(=O)NCC(COC(=O)C(C)(C)C)Cc3ccc(C)c(C)c3)CC2)ccc1NS(C)(=O)=O
InChIKey: SNACNEOXLOPRQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 544.71, ALogP 4.28, HBA 6, HBD 2, PSA 110.8, QED 0.41
Compound (SMILES): C[C@@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJHJNIOBCLQUIS-MJGOQNOKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 492.61, ALogP 3.87, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): C[C@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJHJNIOBCLQUIS-HKUYNNGSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 492.61, ALogP 3.87, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): C[C@@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJHJNIOBCLQUIS-IEBWSBKVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.61, ALogP 3.87, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJHJNIOBCLQUIS-PKOBYXMFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 492.61, ALogP 3.87, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): C[C@@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-CTNGQTDRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): C[C@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-FPOVZHCZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): C[C@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: PBLMAPNZDLBYOS-FPOVZHCZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.18, ALogP 5.68, HBA 5, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): C[C@@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-TZIWHRDSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-PZJWPPBQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: PBLMAPNZDLBYOS-PZJWPPBQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 565.18, ALogP 5.68, HBA 5, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: IITCVPTZKLXSKQ-ZSVIJTOTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNC1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25122
Assay: Inhibition of rat voltage-gated K channel 3.1 expressed in CHO cells by patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
InChIKey: CBEQULMOCCWAQT-WQRHYEAKSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.4, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): c1ccc2c(c1)CCNCC2
InChIKey: MWVMYAWMFTVYED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 147.22, ALogP 1.37, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): C[C@H]1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 229.25, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 229.25, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H]1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1cc2c(cc1Cl)CCNCC2C
InChIKey: JIFVFWNAYPDOBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1cc2c(cc1Cl)[C@@H](C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1cc2c(cc1Cl)[C@H](C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)c(F)c21
InChIKey: LSYBMYCVSJZAMI-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO)ccc1O
InChIKey: OGFXBIXJCWAUCH-KPHUOKFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 after 30 mins by fluorometric assay
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 360.41, ALogP 2.02, HBA 6, HBD 4, PSA 99.38, QED 0.65
Compound (SMILES): CC[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: DNLSOPHLIKCIIV-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 209.72, ALogP 2.98, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CC[C@@H]1CNCCc2ccc(Cl)cc21
InChIKey: DNLSOPHLIKCIIV-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 209.72, ALogP 2.98, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CC1(C)CNCCc2ccc(Cl)cc21
InChIKey: VLULSRBHNANFHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 209.72, ALogP 2.76, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): C[C@H](N)Cc1cccc(C(F)(F)F)c1
InChIKey: MLBHFBKZUPLWBD-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor (unknown origin) assessed as stimulation of phospho-inositide hydrolysis by IP hydrolysis assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 203.21, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1
InChIKey: DMGWDGVBODDSLT-RTBURBONSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 544.53, ALogP 7.43, HBA 6, HBD 2, PSA 88.52, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIKey: BOZRFEQDOFSZBV-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.49, ALogP 5.68, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccccc1C(F)(F)F
InChIKey: PMXGIZSRXMYXOR-NHCUHLMSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.49, ALogP 6.7, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OMVIMIJGNZGGRI-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.49, ALogP 6.7, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1cccc(F)c1
InChIKey: OIYCWZRYZVULOR-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 446.48, ALogP 5.82, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1cccc(Cl)c1
InChIKey: NMTNXSFVPYVROS-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.93, ALogP 6.33, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: WOHJKWLVYWTJDJ-NHCUHLMSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.48, ALogP 6.84, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2F)cc1
InChIKey: DNQIMMFBUCNLFX-FGZHOGPDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.5, ALogP 5.83, HBA 4, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1
InChIKey: FIXXEIAIMXXMQZ-DNQXCXABSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.5, ALogP 5.55, HBA 4, HBD 3, PSA 119.29, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: HCWAEJBFWIPTDG-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.49, ALogP 6.7, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccc2c(c1)OCO2
InChIKey: RZNCBRKGQQQKBQ-FGZHOGPDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.5, ALogP 5.41, HBA 5, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O
InChIKey: ORJDDOBAOGKRJV-AWEZNQCLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
InChIKey: URFCJEUYXNAHFI-ZDUSSCGKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 by EROD assay
Measurement: IC50 = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NC1CCc2c1cccc2N1CCCC1
InChIKey: UOHCGMBECWOBEU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 361.45, ALogP 3.97, HBA 3, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1OC
InChIKey: WMXBQSRSJSTSOW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.27, ALogP 3.51, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12
InChIKey: TYOYXJNGINZFET-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Blockade of N-arachidonoyl-dopamine-induced activation of TRPV1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.45, ALogP 4.67, HBA 2, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CCC(C)CNc1nc(C#N)nc2c1ncn2C1CCCC1
InChIKey: ZTSOFSLXLDHJPG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.39, ALogP 3.27, HBA 6, HBD 1, PSA 79.42, QED 0.92
Compound (SMILES): CCC(C)CNc1nc(C#N)nc2c1ncn2Cc1ccccc1
InChIKey: GNSCEXSWZIAABK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 320.4, ALogP 3.2, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): CCCn1cnc2c(NC3CCCCC3)nc(C#N)nc21
InChIKey: ZHUNGDQXZYMKSH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.37, ALogP 2.85, HBA 6, HBD 1, PSA 79.42, QED 0.93
Compound (SMILES): N#Cc1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1
InChIKey: ROMRXCCECCWMGR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.43, ALogP 3.95, HBA 6, HBD 1, PSA 79.42, QED 0.92
Compound (SMILES): N#Cc1nc(NC2CCCCC2)c2ncn(Cc3ccccc3)c2n1
InChIKey: MJSSCFDEXZRCPV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 332.41, ALogP 3.49, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): CCCCCCNc1nc(C#N)nc2c1ncn2CCCC
InChIKey: RYFPWQCGYLXDJP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 23280 nM (pChEMBL 4.630000114440918)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 79.42, QED 0.72
Compound (SMILES): CCCCCCNc1nc(C#N)nc2c1ncn2C1CCCC1
InChIKey: BVRSLBXWPHKSJG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 28440 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.42, ALogP 3.81, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): CCCCCCNc1nc(C#N)nc2c1ncn2CC1CCCCC1
InChIKey: NUYBDXDVNLSODU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.48, ALogP 4.27, HBA 6, HBD 1, PSA 79.42, QED 0.73
Compound (SMILES): CCCCCCNc1nc(C#N)nc2c1ncn2Cc1ccccc1
InChIKey: NLJNMPOTDLUDMP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.43, ALogP 3.74, HBA 6, HBD 1, PSA 79.42, QED 0.63
Compound (SMILES): CCCCn1cnc2c(NC(C)c3ccccc3)nc(C#N)nc21
InChIKey: GNQZKFRLHCGMDC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 320.4, ALogP 3.67, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): CC(Nc1nc(C#N)nc2c1ncn2C1CCCC1)c1ccccc1
InChIKey: IUCQWDIIMRIVIR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 332.41, ALogP 3.99, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CC(Nc1nc(C#N)nc2c1ncn2Cc1ccccc1)c1ccccc1
InChIKey: WORNFRHADBIESE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.42, ALogP 3.92, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): COc1ccc(CNc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIKey: OQBOMLCSQVWCDY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.41, ALogP 3.43, HBA 7, HBD 1, PSA 88.65, QED 0.76
Compound (SMILES): CCCCn1cnc2c(NCc3cccc(C)c3)nc(C#N)nc21
InChIKey: VPPYZABEIKRCIY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 320.4, ALogP 3.42, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): Cc1cccc(CNc2nc(C#N)nc3c2ncn3C2CCCC2)c1
InChIKey: SYHDEJTZCFKEDF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 332.41, ALogP 3.73, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): Cc1cccc(CNc2nc(C#N)nc3c2ncn3CC2CCCCC2)c1
InChIKey: DYRCMJNRMRURAG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.47, ALogP 4.2, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): Cc1cccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)c1
InChIKey: RQZKMGQIIYHOMZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 354.42, ALogP 3.67, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): CCCCn1cnc2c(NCc3ccccc3)nc(C#N)nc21
InChIKey: OJVVVZACBFLFEJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 306.37, ALogP 3.11, HBA 6, HBD 1, PSA 79.42, QED 0.76
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIKey: CZGLTILLPOGJQV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 318.38, ALogP 3.43, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: VVLPZPSTQWLQHU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 340.39, ALogP 3.36, HBA 6, HBD 1, PSA 79.42, QED 0.6
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(Cl)cc3)nc(C#N)nc21
InChIKey: JEHKBLKZIKUZHP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.82, ALogP 3.76, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: LHGWBSNUEPWJCY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 352.83, ALogP 4.08, HBA 6, HBD 1, PSA 79.42, QED 0.76
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CC3CCCCC3)c2n1
InChIKey: KEEIQIFZIITAFA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.88, ALogP 4.54, HBA 6, HBD 1, PSA 79.42, QED 0.7