lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: ACDYFMOSSUKHJD-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 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
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(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 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.6, ALogP 3.79, HBA 5, HBD 1, PSA 39.18, QED 0.7
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
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: 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 = 2981.7 nM (pChEMBL 5.53000020980835)
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: Ki = 1.351 nM (pChEMBL 8.869999885559082)
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: 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 = 39810.72 nM (pChEMBL 4.400000095367432)
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: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 133.5 nM (pChEMBL 6.880000114440918)
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), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Xenopus oocyte heterologically expressing alpha-1C subunit
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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: 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 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: Ki = 1111 nM (pChEMBL 5.949999809265137)
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 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 = 5011.87 nM (pChEMBL 5.300000190734863)
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: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 331.2 nM (pChEMBL 6.480000019073486)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
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: 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 = 17782.8 nM (pChEMBL 4.75)
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: 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 = 219.1 nM (pChEMBL 6.659999847412109)
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: 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 = 3162.3 nM (pChEMBL 5.5)
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 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 = 5011.87 nM (pChEMBL 5.300000190734863)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
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: 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 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: 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 382.46, ALogP 4.44, HBA 6, HBD 0, PSA 61.64, QED 0.74
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: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 565.78, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.28
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: Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 537.72, ALogP 4.23, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-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 = 6309.57 nM (pChEMBL 5.199999809265137)
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: 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 = 17000 nM (pChEMBL 4.769999980926514)
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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
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-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in dog ventricular myocytes
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
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 = 3981.07 nM (pChEMBL 5.400000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B 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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B 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-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
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: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B 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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
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 intracellular calcium level by calcium mobilization 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(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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse recombinant DGAT1 expressed in Sf9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 428.49, ALogP 5.68, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
InChIKey: URFCJEUYXNAHFI-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 1491 nM (pChEMBL 5.829999923706055)
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: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.45, ALogP 3.97, HBA 3, HBD 3, PSA 73.05, QED 0.66
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 pH 5.5-induced activation of TRPV1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 19050 nM (pChEMBL 4.71999979019165)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.88, ALogP 4.54, HBA 6, HBD 1, PSA 79.42, QED 0.7
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: XWFQZSCSHNDSBG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.84, ALogP 4.01, HBA 6, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): N#Cc1nc(NCCc2ccccc2)c2ncn(Cc3cccnc3)c2n1
InChIKey: DQRYWCIRYCHUDT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.41, ALogP 2.8, HBA 7, HBD 1, PSA 92.31, QED 0.57
Compound (SMILES): CCCCn1cnc2c(NCCc3ccccc3)nc(C#N)nc21
InChIKey: ZEBCPVCHEGBUSK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.4, ALogP 3.15, HBA 6, HBD 1, PSA 79.42, QED 0.72
Compound (SMILES): N#Cc1nc(NCCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: ZEDKWPPQXLMPKJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.42, ALogP 3.4, HBA 6, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(OC)cc3)nc(C#N)nc21
InChIKey: POVXXMYAQGIGCL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.4, ALogP 3.12, HBA 7, HBD 1, PSA 88.65, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: OYSZBLDJZXWWEI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.42, ALogP 3.37, HBA 7, HBD 1, PSA 88.65, QED 0.56
Compound (SMILES): Cc1ccc(CNc2nc(C#N)nc3c2ncn3CCCO)cc1
InChIKey: DBHAVZJJDUOEBA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 322.37, ALogP 2, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(C)cc3)nc(C#N)nc21
InChIKey: VZJXSBONGBQGBX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.4, ALogP 3.42, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): Cc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: NCGRBTKXMFCNAP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.42, ALogP 3.67, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(CCCO)c2n1
InChIKey: OSKOJPCCSWWEKX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.35, ALogP 1.69, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(CC3CCCCO3)c2n1
InChIKey: WPDTYPDQZJAERM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.41, ALogP 2.88, HBA 7, HBD 1, PSA 88.65, QED 0.76
Compound (SMILES): COc1ccc(Cn2cnc3c(NCc4ccccc4)nc(C#N)nc32)cc1
InChIKey: PXLXYOHPKUEUNC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.42, ALogP 3.37, HBA 7, HBD 1, PSA 88.65, QED 0.56
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: BHLKXLASADGJLD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.39, ALogP 4.38, HBA 6, HBD 1, PSA 79.42, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2ccc(F)cc2)c2ncn(CCCCO)c2n1
InChIKey: JLNFUUXMZSXOJU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.36, ALogP 2.22, HBA 7, HBD 2, PSA 99.65, QED 0.64
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(F)cc3)nc(C#N)nc21
InChIKey: PKADZNWDJRRLAV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.36, ALogP 3.25, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): N#Cc1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: KWJDHYVDTMIHFW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.38, ALogP 3.5, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccnc3)c2n1
InChIKey: SZXMCUMCONYTJU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.82, ALogP 3.41, HBA 7, HBD 1, PSA 92.31, QED 0.57
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCO)c2n1
InChIKey: YUWVGFWHMXEGHR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 342.79, ALogP 2.35, HBA 7, HBD 2, PSA 99.65, QED 0.71
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCCO)c2n1
InChIKey: QWXBQVLCGICJIY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.82, ALogP 2.74, HBA 7, HBD 2, PSA 99.65, QED 0.63
Compound (SMILES): COc1ccc(Cn2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)cc1
InChIKey: UWOVVXWNOFSGLE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.86, ALogP 4.02, HBA 7, HBD 1, PSA 88.65, QED 0.52
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: QTENGKOQSSJELW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.83, ALogP 5.03, HBA 6, HBD 1, PSA 79.42, QED 0.47
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(Br)cc3)nc(C#N)nc21
InChIKey: FBLDERZZYCKZFZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.27, ALogP 3.87, HBA 6, HBD 1, PSA 79.42, QED 0.7
Compound (SMILES): N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: MXHVKVPLTDAATO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.29, ALogP 4.12, HBA 6, HBD 1, PSA 79.42, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(CCCc3ccccc3)c2n1
InChIKey: VZFKQGQRHAXYCZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.34, ALogP 4.71, HBA 6, HBD 1, PSA 79.42, QED 0.44
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCO)c2n1
InChIKey: OIVPGGBPPXWQMY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.21, ALogP 2.61, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: FSQIUURXINGUNK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.26, ALogP 4.42, HBA 6, HBD 1, PSA 79.42, QED 0.69
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(Cc3ccccc3)c2n1
InChIKey: LDNVKJRESPSQKU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.28, ALogP 4.67, HBA 6, HBD 1, PSA 79.42, QED 0.52
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCO)c2n1
InChIKey: BDSGZPUKZJAYIB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 377.24, ALogP 3, HBA 7, HBD 2, PSA 99.65, QED 0.69
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CC(O)CO)c2n1
InChIKey: GYSGSKCYLYNDPC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.23, ALogP 1.97, HBA 8, HBD 3, PSA 119.88, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCCCO)c2n1
InChIKey: XGGNEKDNMIBGDR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.29, ALogP 3.78, HBA 7, HBD 2, PSA 99.65, QED 0.55
Compound (SMILES): COCOCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: HNTREUQTSRXEKO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.26, ALogP 3.24, HBA 8, HBD 1, PSA 97.88, QED 0.45
Compound (SMILES): COCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: ZPWRCRYJTMZRFV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.26, ALogP 3.65, HBA 7, HBD 1, PSA 88.65, QED 0.62
Compound (SMILES): COC(CCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21)OC
InChIKey: OQXFJGHHNAQMAE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.29, ALogP 3.63, HBA 8, HBD 1, PSA 97.88, QED 0.55
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: MQXAYLIDIPHGSK-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.42, ALogP 0.71, HBA 7, HBD 5, PSA 180.4, QED 0.35
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1
InChIKey: PTOPHNKCVGRPMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 254.29, ALogP 1.66, HBA 4, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccncc1
InChIKey: UHQJMYLAQDCABI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 255.28, ALogP 1.06, HBA 5, HBD 2, PSA 89.59, QED 0.72
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(F)cc1
InChIKey: PLSZFXLJFLVLAG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 272.28, ALogP 1.8, HBA 4, HBD 2, PSA 76.7, QED 0.75
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)cc1
InChIKey: GTIHLDIWCZTTKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 288.74, ALogP 2.32, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Br)cc1
InChIKey: FPMKGRSJBZZZBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 333.19, ALogP 2.43, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JWOUCMFFGRSADU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 299.29, ALogP 1.57, HBA 6, HBD 2, PSA 119.84, QED 0.56
Compound (SMILES): COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c32)cc1
InChIKey: JRTRRGFUCMJTIT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 284.32, ALogP 1.67, HBA 5, HBD 2, PSA 85.93, QED 0.77
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(OC(F)(F)F)cc1
InChIKey: DKSFRNKMCVGKTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 338.29, ALogP 2.56, HBA 5, HBD 2, PSA 85.93, QED 0.77
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1
InChIKey: KMUVSVLIGVBDRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 323.18, ALogP 2.97, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Br)cc(Br)c1
InChIKey: GJPQXCRNUUHPBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 412.08, ALogP 3.19, HBA 4, HBD 2, PSA 76.7, QED 0.68
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: VGXXUYUHCCAXLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 323.18, ALogP 2.97, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): COc1cc(/C=C/c2ccccc2)oc(=O)c1
InChIKey: DKKJNZYHGRUXBS-BQYQJAHWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.25, ALogP 2.82, HBA 3, HBD 0, PSA 39.44, QED 0.81
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: WXHDDLDHALOYBD-IOPUJYQWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 981.16, ALogP -0.85, HBA 12, HBD 13, PSA 332.22, QED 0.05
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VVRYKLAVRKNGHY-VUBFVVBWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1027.24
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CCCC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: CEZMHJBDTNBHJJ-BFEZXMBISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 983.18, ALogP -0.63, HBA 12, HBD 13, PSA 332.22, QED 0.06
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1
InChIKey: MQSZRBPYXNEFHF-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIKey: IDGCPAFIELNTPI-PZJWPPBQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.46, ALogP 3.95, HBA 3, HBD 2, PSA 76.64, QED 0.66