lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: AOIREBHOLIZUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 3.65, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: KDCOAGQKBBVYDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.9, ALogP 4.19, HBA 6, HBD 0, PSA 42.24, QED 0.5
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: AASFRXJJHSMTFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 360.44, ALogP 3.95, HBA 4, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: DNEUAPIVDBXPFN-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 586.69, ALogP 1.29, HBA 10, HBD 4, PSA 172.6, QED 0.15
Compound (SMILES): CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: URLYEVZCOFLWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.16, HBA 6, HBD 0, PSA 62.97, QED 0.72
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O
InChIKey: HLVVITIHAZBPKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase in human red blood cell
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: MFYVODATWDJWNK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC(C)c1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: YUVNGBZROXQYQH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.42, ALogP 3.68, HBA 6, HBD 1, PSA 116.19, QED 0.42
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccc5ncccc5c4n4cccc34)CC2)cc1
InChIKey: VQMVUGKLGFORBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 4.36, HBA 5, HBD 0, PSA 36.67, QED 0.43
Compound (SMILES): C=CCN1CCN(c2nc3ccc4ncccc4c3n3cccc23)CC1
InChIKey: ILDJOTZORZWBSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 343.43, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.42
Compound (SMILES): CC(C)/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-NFNQMPKISA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 3 using cell membranes prepared from HEK293 cells
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PSGBSWDRJJWEDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 374.46, ALogP 3.94, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn12
InChIKey: NOIZELMBLJHYSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.52, ALogP 3.3, HBA 7, HBD 0, PSA 50.83, QED 0.44
Compound (SMILES): CN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: AJVFZHILGGIADJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1
InChIKey: YVTHPCKJOKJJHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.5, ALogP 4.09, HBA 7, HBD 0, PSA 55.13, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PADMFNVKWGURLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 342.45, ALogP 3.81, HBA 4, HBD 0, PSA 23.78, QED 0.57
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: CZUPUFGAPNROGT-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.65, ALogP 2.7, HBA 10, HBD 3, PSA 152.73, QED 0.19
Compound (SMILES): Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1
InChIKey: YMQVTFAERCACRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(Cc2ccccc2)CC1
InChIKey: UOHLLQFAMONHJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.56, ALogP 4.71, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: SEYPHWUAVBLMMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIKey: KNAYYBRIBNEIAL-WNEUIUNWSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Compound was tested for binding affinity against Ionotropic glutamate receptor ionotropic kainate 1 in HK293 cells using [3H]kainate as radioligand; value according to table 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 313.35, ALogP 2.75, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1
InChIKey: BUOWEEIISDGZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.88, ALogP 4.6, HBA 4, HBD 0, PSA 23.78, QED 0.51
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: ACSDLURGGYXLSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.46, ALogP 3.96, HBA 5, HBD 0, PSA 33.01, QED 0.53
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: YTWMOTHGBHTPOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: WJOCTGQTKHSAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 293.37, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-AUWJEWJLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at H1 receptor in human HeLa cells assessed as inhibition of histamine-induced Ca2+ release by using fura-2AM-based fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: JUSBDZIBILCYFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.46, ALogP 4.26, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): c1cnc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BBZRRZHQHYRCIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 253.31, ALogP 1.29, HBA 5, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): c1cc2c(N3CCNCC3)nc3ccsc3n2c1
InChIKey: XYOILXJZQNPSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 258.35, ALogP 1.96, HBA 5, HBD 1, PSA 32.57, QED 0.72
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QYWDOJXSLBBWLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1
InChIKey: FMWXWOAWFBYPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: NSLCGVDBXCHQFK-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 493.58, ALogP 2.62, HBA 8, HBD 3, PSA 126.43, QED 0.36
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WFPIAZLQTJBIFN-DVZOWYKESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.98, ALogP 4.24, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccc(F)cc4)CC3)c3cccn3c2n1
InChIKey: ARCIIEQRTPPAQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 3.35, HBA 6, HBD 0, PSA 45.9, QED 0.53
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: ZHKBEFRQNFTOHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 357.46, ALogP 3.51, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21
InChIKey: HICFFJZGXWEIHN-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.87, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: JRXNWTIRACLYGX-LJQANCHMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.53, ALogP 2.6, HBA 6, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): CN(C)C1CC(c2ccc(Br)cc2)c2ccccc21
InChIKey: FAVRAXVBHORDCR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.24, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZJFAPZUPMLSMHT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: KJGJYHSHMUFLOA-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 343.41, ALogP 0.73, HBA 6, HBD 4, PSA 118.97, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(C)n1
InChIKey: SZWRRABFHREDHM-CQSZACIVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.49, ALogP 1.59, HBA 7, HBD 3, PSA 120.86, QED 0.5
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O
InChIKey: KQVRGIRNMDCIEB-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1(=O)=O
InChIKey: HEHZCMROVKSJTK-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): O=C(O)/C=C/c1ccccc1O
InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IZQHULBHKPGOAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OC)c1
InChIKey: YHQKAILNGYAYKF-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.56, ALogP 2.23, HBA 8, HBD 3, PSA 126.43, QED 0.39
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12
InChIKey: MXQUEDUMKWBYHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.37, ALogP 2.67, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: USPFJPDEADLGIG-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of dog Cytochrome P450 3A by macrocycles
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.49, ALogP 3.96, HBA 6, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2
InChIKey: NLKNPWNNYCYNKB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Ki-Ras
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 3.91, HBA 6, HBD 0, PSA 74.39, QED 0.42
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OCC)c1
InChIKey: WJPORLWHPJGLSC-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 507.61, ALogP 3.01, HBA 8, HBD 3, PSA 126.43, QED 0.33
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: SPMRKSIEUHZTAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O
InChIKey: MGPQYGIRNDXSAA-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.42, ALogP 2.81, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: KZZUIFPIPUBRFP-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.56, ALogP 2.37, HBA 8, HBD 3, PSA 126.43, QED 0.37
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(N(C)C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: WJBOEJSDTQYWJJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.26, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: APCYYZKHCZUJGB-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 451.5, ALogP 1.59, HBA 8, HBD 3, PSA 126.43, QED 0.43
Compound (SMILES): CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
InChIKey: LJBBMCNHIUJBDU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-WIN 3542875 from DAT in Sprague-Dawley rat brain striatum incubated for 120 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1(=O)=O
InChIKey: WIOHNTSOYPKJIX-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 460.34, ALogP 2.88, HBA 6, HBD 3, PSA 107.97, QED 0.47
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: HTAGYDAMQNRLDD-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 551.62, ALogP 2.31, HBA 10, HBD 3, PSA 152.73, QED 0.2
Compound (SMILES): COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: FEFNNGHDRQMMNY-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 537.59, ALogP 1.92, HBA 10, HBD 3, PSA 152.73, QED 0.22
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: YGLAUESDHXXPSW-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 523.56, ALogP 1.53, HBA 10, HBD 3, PSA 152.73, QED 0.24
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1
InChIKey: DHZBEENLJMYSHQ-OBDNUKKESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): Cc1nc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)sc1C
InChIKey: RNWFVTPNHGOAMY-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC)
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 454.57, ALogP 2.29, HBA 8, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: KFHMLBXBRCITHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: UBVYCNOXGQYSRQ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.35, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(O)CP(=O)(O)O
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 140.03, ALogP -0.75, HBA 2, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XGISVNPAZQTTIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: AVMATARNDBSZRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Fc1cccc(F)c1C1SCc2nc3ccccc3n21
InChIKey: AMLBAOPYPUXEQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with K103N (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.32, ALogP 4.11, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1OC
InChIKey: BVMOBZXSLKAEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 chimeric COS-1 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WNNMRMNAGNMVEW-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RSGKRXYALRQDEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 chimeric COS-1 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-ZDUSSCGKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O
InChIKey: PJQRHOIDKSEWFE-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity of compound was determined against Glutamate receptor (KA2) using cell membranes prepared from HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 213.23, ALogP 0.74, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MDUUPNIBHJWYFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 chimeric COS-1 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.67, ALogP 5.71, HBA 8, HBD 1, PSA 108, QED 0.28
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: RZBANNTZMKJFNR-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against Primase by coupled primase-DNA polymerase-I assay with the two subunit recombinant HSV-1 helicase primase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 296.12, ALogP 3.06, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro antagonistic activity by displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.9, ALogP 4.47, HBA 6, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): COC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C
InChIKey: ATPDRDNAXQXSQJ-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.36, ALogP 3.61, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChIKey: LULNWZDBKTWDGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(C)/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-ZAXDUSRUSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity of compound was determined against KA2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: DRUNXIOYVDSGII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 chimeric COS-1 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 646.79, ALogP 7.41, HBA 8, HBD 2, PSA 120.03, QED 0.14
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: DNEUAPIVDBXPFN-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human whole blood assay (WBA)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 586.69, ALogP 1.29, HBA 10, HBD 4, PSA 172.6, QED 0.15
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O
InChIKey: HLVVITIHAZBPKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase in monkey red blood cell
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: MFYVODATWDJWNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC(C)c1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: YUVNGBZROXQYQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.42, ALogP 3.68, HBA 6, HBD 1, PSA 116.19, QED 0.42
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: CZUPUFGAPNROGT-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human whole blood assay (WBA)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 565.65, ALogP 2.7, HBA 10, HBD 3, PSA 152.73, QED 0.19
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIKey: KNAYYBRIBNEIAL-WNEUIUNWSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Effective concentration against GluR5 expressed in HEK293 cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.35, ALogP 2.75, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-AUWJEWJLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at H1 receptor in human HeLa cells assessed as inhibition of histamine-induced Ca2+ release by using fura-2AM-based fluorescence assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QYWDOJXSLBBWLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WFPIAZLQTJBIFN-DVZOWYKESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.98, ALogP 4.24, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21
InChIKey: HICFFJZGXWEIHN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 334.87, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CN(C)C1CC(c2ccc(Br)cc2)c2ccccc21
InChIKey: FAVRAXVBHORDCR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 316.24, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZJFAPZUPMLSMHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O
InChIKey: KQVRGIRNMDCIEB-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human whole blood assay (WBA)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1(=O)=O
InChIKey: HEHZCMROVKSJTK-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human whole blood assay (WBA)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IZQHULBHKPGOAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Western blot
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12
InChIKey: MXQUEDUMKWBYHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 2.67, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: SPMRKSIEUHZTAA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of from norepinephrine transporter of frozen rat caudate membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(N(C)C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: WJBOEJSDTQYWJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 336.26, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: APCYYZKHCZUJGB-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Ability to suppress the formation of TNF-aplha in human whole blood assay (WBA)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.5, ALogP 1.59, HBA 8, HBD 3, PSA 126.43, QED 0.43
Compound (SMILES): CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
InChIKey: LJBBMCNHIUJBDU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by radioligand binding assay
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: KFHMLBXBRCITHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in A431 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77