lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1
InChIKey: LGUXLRSWEKEXMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 306.43, ALogP 4.59, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Clc1ccc2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: LFYYNWGHAXPDIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.81, ALogP 4.77, HBA 3, HBD 0, PSA 29.27, QED 0.69
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1
InChIKey: MXPPQWXYSRGIMR-UZLBHIALSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.53, ALogP 2.38, HBA 4, HBD 4, PSA 114.53, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(-c2ccc(S(N)(=O)=O)cc2)coc1=O
InChIKey: VUELNKHOACUCIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)coc2=O)cc1
InChIKey: ROWUKXFOSRSTCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 329.38, ALogP 2.81, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: ZRSUANFPMBWMDZ-YKSBVNFPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.66, ALogP 1.93, HBA 6, HBD 4, PSA 127, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: GPKYERMOQBHGRC-KDOFPFPSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.5, ALogP 1.84, HBA 4, HBD 4, PSA 114.53, QED 0.38
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LJZGVNXOVBOMKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 270.38, ALogP 3.18, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): Clc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1
InChIKey: JWSNGTPFUMQTQE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Clc1ccc2[nH]c(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: FTCUBQDATNLTBT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.83, ALogP 4.51, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCO/C(O)=C1\CN2CCCC(C2)C1=O
InChIKey: QXLHEORBUDQVTH-PKNBQFBNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M2 using [3H]QNB radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 211.26, ALogP 1.09, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: CBYPWAIEESKRSM-CZUORRHYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 405.52, ALogP 2.23, HBA 5, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DRJJNSWSNAOHJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.33, ALogP 2.76, HBA 5, HBD 1, PSA 95.3, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: WTSWMDMCVUDWNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 349.8, ALogP 3.15, HBA 5, HBD 0, PSA 69.28, QED 0.73
Compound (SMILES): CN(CCc1cc(Cl)c(Cl)cc1I)CCN1CCCC1
InChIKey: YREMDYBBCZPYRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 427.16, ALogP 4.17, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1
InChIKey: ASYJQHKPLFUJFY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD3 expressed in CHO cells
Measurement: Ki > 4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1[N+](=O)[O-]
InChIKey: ZYLJMKJAAPUELC-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) enzyme
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 261.23, ALogP 2.19, HBA 5, HBD 1, PSA 97.51, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-AQJXLSMYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1182.31
Compound (SMILES): CNC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: UTMWGWRRRXPAQY-PBHICJAKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.5, ALogP 1.51, HBA 5, HBD 4, PSA 112.46, QED 0.38
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)C2SC1
InChIKey: RTXOFQZKPXMALH-WSVATBPTSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIKey: FXHUVTFENQWEEA-ZFNIRRNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against drug-resistant HIV(G48V) mutant protease
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 866.07, ALogP 4.37, HBA 10, HBD 7, PSA 204.42, QED 0.05
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: USGVPHMVQJFJJD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 292.34, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): N[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: HFHBATSYSPNHFQ-HNNXBMFYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.41, ALogP 1.93, HBA 4, HBD 4, PSA 92.42, QED 0.61
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)NCc1ccccc1
InChIKey: BCORPMHFJPQWGD-WOJBJXKFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CC1CCN(CCCCCc2ccccc2)CC1
InChIKey: UKNHUIXLSVIRTO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 245.41, ALogP 4.13, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): N[C@@H](CS)C(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: FLFJJCYCOPXMEA-AWEZNQCLSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.25, HBA 4, HBD 4, PSA 92.42, QED 0.64
Compound (SMILES): CCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: LUKGVLGXYXKAAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain, using [3H](-)-sulpiride as radioligand.
Measurement: Ki = 2902 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): FCCCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: FFENYFYUTQOUSD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 347.31, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: FYGGOGPIPBSHEF-IEBWSBKVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 399.49, ALogP 2.17, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): c1ccc(-c2nc(NC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1
InChIKey: LJIQXEUCYVPWRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.49, ALogP 6.5, HBA 3, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: USFNQSYWKLKGHX-RTBURBONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 399.49, ALogP 2.17, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: NDJSPXLINRRDIS-DYVFJYSZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 388.47, ALogP 1.64, HBA 4, HBD 5, PSA 123.32, QED 0.31
Compound (SMILES): [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(Cl)ccc21
InChIKey: IQTXCNFLPRCWSR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.75, ALogP 2.9, HBA 5, HBD 0, PSA 57.13, QED 0.4
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccc(O)cc1
InChIKey: DEDGVHPWRWYTIC-IXCJQBJRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 531.65, ALogP 4, HBA 5, HBD 5, PSA 127.76, QED 0.17
Compound (SMILES): COc1ccc(N2C(=O)CC3C(NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: OEPYGXGGFXLPRT-JNLGVIEDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.67, ALogP 4.12, HBA 6, HBD 3, PSA 133.07, QED 0.39
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccncc1
InChIKey: HJPHCDCNWWBUEA-GCJKJVERSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): C[C@@H](Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: AEXWSMVZORVWML-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 5.47, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): c1ccc(-c2nc(NCCC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1
InChIKey: HQPGYRVHOIKOIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 6.93, HBA 3, HBD 1, PSA 37.81, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl
InChIKey: KWPACVJPAFGBEQ-IKGGRYGDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.97, ALogP 0.1, HBA 5, HBD 5, PSA 154.4, QED 0.14
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: OUMHWPMKRPJGKY-XDAJTCOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 515.65, ALogP 4.82, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): c1ccc(-c2nc(NCC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1
InChIKey: YTQAYZOZKKCSRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 6.54, HBA 3, HBD 1, PSA 37.81, QED 0.35
Compound (SMILES): c1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: WXCHSHPXEPXKFN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@H](Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: AEXWSMVZORVWML-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 5.47, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: NEFLBYBCIDVAIQ-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against drug-resistant HIV(G48V) mutant protease
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 823.99, ALogP 2.21, HBA 8, HBD 8, PSA 219.85, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: QARZZZNSPSIMMW-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against drug-resistant HIV(G48V) mutant protease
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 784.96, ALogP 1.73, HBA 8, HBD 7, PSA 204.06, QED 0.13
Compound (SMILES): C=CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-VOBHOPKGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: OWKBKQWITFNVIC-ZJZGAYNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity against enkephalin delta receptor using [3H]DPDPE as ligand in rat cerebrum in vitro
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 668.74, ALogP 0.66, HBA 8, HBD 7, PSA 205.74, QED 0.12
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1
InChIKey: CQWPZSWNLBUMFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Compound was tested for its binding affinity against human histamine H3 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.58, ALogP 5.98, HBA 4, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
InChIKey: MFTQITSPGQORDA-NEPJUHHUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.49, ALogP -0.8, HBA 5, HBD 4, PSA 174.66, QED 0.19
Compound (SMILES): N=C1SCCN1Cc1ccc(Cl)nc1
InChIKey: WJLMZDWUGGHQEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of [3H]alpha-BGT binding to alpha7 nicotinic acetylcholine receptor in Homo sapiens (human) SH-SY5Y cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 227.72, ALogP 2.22, HBA 3, HBD 1, PSA 39.98, QED 0.79
Compound (SMILES): CSc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZYJPSJQXODTXBZ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 198.68, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): C=COc1cncc(N2CCCNCC2)c1
InChIKey: DWHQCXVYIKBENZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 219.29, ALogP 1.4, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): N=C1NCCN1Cc1ccc(Cl)nc1
InChIKey: UEQZFAGVRGWPDK-UHFFFAOYSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Binding affinity to salt water mollusc Aplysia californica AChBP Y55W mutant assessed as [3H]acetamiprid binding by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 210.67, ALogP 1.07, HBA 2, HBD 2, PSA 52.01, QED 0.72
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WUEDXQPULXUQHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 332.49, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: XYWCAOFTBSFDJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards mouse LtK- cells transfected with human D2 receptor using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 476.42, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: UMZQUWRHZNAVMN-ILBGXUMGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 512.65, ALogP 2.26, HBA 6, HBD 4, PSA 120, QED 0.19
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1
InChIKey: NEACQHJUFCVZIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 346.36, ALogP 1.75, HBA 6, HBD 1, PSA 104.53, QED 0.77
Compound (SMILES): C[n+]1ccc(-c2ccccc2)cc1
InChIKey: FMGYKKMPNATWHP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (basolateral to cell) in OCT1-expressing MDCK cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 170.24, ALogP 2.18, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-GUYCJALGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(NC1CNC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-FZCLLLDFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CCCN1CC[C@@]2(CC)c3cc(O)ccc3O[C@H]2C1
InChIKey: YJSKGKXTENWDAY-HOTGVXAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 261.36, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN(CCC)CC1CCc2ccc3[nH]ccc3c2C1
InChIKey: KCNLBXIMJJIDHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 284.45, ALogP 4.39, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 1 hr by scintillation counting assay
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1
InChIKey: LWHRQCDZIRQSAN-KAYWLYCHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.63, ALogP 4.26, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(c3cccc(O)c3)C(=O)CC12
InChIKey: VGNCKRZLUHVQGZ-BQCMWAFGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.64, ALogP 3.82, HBA 6, HBD 4, PSA 144.07, QED 0.36
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccn1
InChIKey: HYGHKRXESWZJHZ-JPYJTQIMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 479.58, ALogP 2.51, HBA 5, HBD 5, PSA 136.21, QED 0.2
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1F
InChIKey: SOCFAPJBKSNKPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.35, ALogP 1.89, HBA 6, HBD 1, PSA 104.53, QED 0.76
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCn1ccnc1
InChIKey: YUPQCEGDWHZIJW-GCJKJVERSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.59, ALogP 2.16, HBA 6, HBD 5, PSA 141.14, QED 0.14
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1Cl
InChIKey: HAHUTJAVRAAKRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.81, ALogP 2.41, HBA 6, HBD 1, PSA 104.53, QED 0.75
Compound (SMILES): C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: VJILEYKNALCDDV-OIISXLGYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.36, ALogP 3.49, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(O)cc1
InChIKey: SMZZZWJJIWYSNC-DVECYGJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.59, ALogP 2.82, HBA 5, HBD 6, PSA 143.55, QED 0.17
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12
InChIKey: UMQUQWCJKFOUGV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes assessed as intrinsic Kd by liquid scintillation counting
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 279.34, ALogP 0.98, HBA 4, HBD 4, PSA 90.14, QED 0.66
Compound (SMILES): CCCCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2OC)c(F)c1
InChIKey: QNGALSSOBDBQON-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 707.86, ALogP 8, HBA 9, HBD 1, PSA 125.82, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: QKNPCCKKMYTRGV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 679.81, ALogP 7.08, HBA 9, HBD 1, PSA 125.82, QED 0.13
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCN2C(=O)c3ccccc3C2=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: HEMRWRORJFHTRV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 746.86, ALogP 6.56, HBA 10, HBD 1, PSA 153.97, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: FNOSMWSPVAMRRG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 732.83, ALogP 6.17, HBA 10, HBD 1, PSA 153.97, QED 0.11
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: QZRDSGNFNCBFPU-HXOBKFHXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.59, ALogP 2.95, HBA 5, HBD 6, PSA 152, QED 0.14
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C#N
InChIKey: INNRTYATIQKSRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 365.4, ALogP 4.2, HBA 7, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): CCc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1
InChIKey: NPFSJHMTRJMHMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 344.39, ALogP 2.31, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): Nc1nc(CC(=O)O)cs1
InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 158.18, ALogP 0.35, HBA 4, HBD 2, PSA 76.21, QED 0.65
Compound (SMILES): Cc1cccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)c1
InChIKey: VDJKUOJXTDRTKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1c1nc(-c2ccccc2)no1
InChIKey: ZODKVUAJGZFKTD-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B virus sialidase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.33, ALogP 0.61, HBA 7, HBD 3, PSA 140.57, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1
InChIKey: MGXJLOSAFVXSRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): COc1cc(N2CCCNCC2)cnc1Cl
InChIKey: GAGCCMIPRTXYNT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 241.72, ALogP 1.54, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): COC(=O)C(Cc1ccccc1)N1C(=O)CC2C(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: MEVBGKDSBORGRF-NWSXLFDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.73, ALogP 3.69, HBA 7, HBD 3, PSA 150.14, QED 0.31
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1ccccn1
InChIKey: NNLKMQXTQXTMET-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.69, ALogP 5.71, HBA 10, HBD 2, PSA 150.86, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccn1
InChIKey: FNRRTPCWYWKARV-VGSWGCGISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCO
InChIKey: QCPAJDRNULDARS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.58, ALogP 4.06, HBA 8, HBD 2, PSA 119.87, QED 0.46
Compound (SMILES): CN(C)CCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: NVQQPFHYIOOQAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.66, HBA 4, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): CN(C)CCCSc1nc(-c2ccccc2)nc2ccccc12
InChIKey: MRBGUWVSIXXHDV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 323.46, ALogP 4.34, HBA 4, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): c1ccc(-c2nc(SC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1
InChIKey: AWMGMAZKFOTOHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 7.18, HBA 3, HBD 0, PSA 25.78, QED 0.23
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccnc1
InChIKey: BOHIPQBVCFMFFK-GCJKJVERSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): CN1CCC(Oc2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: GPUMIJSCGJDVBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.77, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CN(C)CCCOc1nc(-c2ccccc2)nc2ccccc12
InChIKey: IYPFGLILNVSZHP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.63, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase L100I/K103N double mutant
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3[nH]cc(Cl)c23)cc1
InChIKey: QAUQDDYMIUOZRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for inhibition against human carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): Oc1cncc(N2CCCNCC2)c1
InChIKey: MJRZXRNJFQLHHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 193.25, ALogP 0.59, HBA 4, HBD 2, PSA 48.39, QED 0.68
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIKey: PJVJLPSYNZOOCE-JWQCQUIFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 475.59, ALogP 3.74, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): C1=C(c2cccnc2)CC2CCCC1N2
InChIKey: VUROYLWVIMGNBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 200.29, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COCCOc1cncc(N2CCCNCC2)c1
InChIKey: SIPSUTQRUBWRRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 251.33, ALogP 0.91, HBA 5, HBD 1, PSA 46.62, QED 0.79
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2cccs2)c(F)c1
InChIKey: GZYGFQFOMPTHIF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 703.86, ALogP 8.16, HBA 9, HBD 1, PSA 116.59, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2cccs2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: GVBCDDWHWJXZHB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 731.91, ALogP 8.8, HBA 9, HBD 1, PSA 116.59, QED 0.11
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2Oc2ccccc2)c(F)c1
InChIKey: LKUWPBMJUJRUDE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 727.86, ALogP 8.62, HBA 9, HBD 1, PSA 125.82, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)C(C)(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LTHDVPBTMSEPHD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 733.9, ALogP 8.3, HBA 9, HBD 1, PSA 133.66, QED 0.1
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1
InChIKey: FFEXFXFAIZBMGO-BWKNWUBXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 551.64, ALogP 2.8, HBA 6, HBD 6, PSA 161.65, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: GRDGNNDMWJNVER-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.16, ALogP 7.52, HBA 3, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](Cc1cccc2cccnc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: URVVMIUWONGKFU-IAGOWNOFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 400.48, ALogP 1.57, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2)cc1
InChIKey: GHHGHECKSJIOSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.33, ALogP 1.88, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: SFLNPNDXGQBNLC-CQSZACIVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62