lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1ccccc1Cc1cnc(N)nc1N
InChIKey: XFUNKGSOGJBGBX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.3, ALogP 1.38, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2cccs2)CC1
InChIKey: LITPRQCZKYZWLV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): Cc1ccccc1Cc1cnc(N)nc1N
InChIKey: VRTCFOPMHZILGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): Cc1cc(C(=O)CCN2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: YSLWZIPXUKUGDR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.48, ALogP 3.47, HBA 5, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OFSAJYZMIPNPHE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 195.22, ALogP 0.78, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): CCN(Cc1ccccc1)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: OWMPDKILHXPMPQ-KOEQRZSOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.96, ALogP 5.94, HBA 3, HBD 0, PSA 53.51, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc(CNCC2CCc3ccc(O)cc3O2)cc1
InChIKey: BQXSZWOFZDBFBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 285.34, ALogP 2.58, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): Nc1cccc(OCCCNCC2COc3ccc(O)cc3O2)c1
InChIKey: XQRSLRUXPXVCRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.38, ALogP 2.17, HBA 6, HBD 3, PSA 85.97, QED 0.53
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccn3)CC2)CC1)c1ccccc1
InChIKey: MNTHFSDLZXHALL-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibition of forskolin-stimulated cAMP accumulation in GH4C1 cells transfected with the human Dopamine D2 receptor
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 392.55, ALogP 3.58, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Oc1ccc(CC(c2ccc(O)cc2)C(F)(F)C(F)(F)F)cc1
InChIKey: GIUJCBHHSDJLCS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.27, ALogP 4.62, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Oc1ccc(CC(c2ccc(O)cc2)C(F)(F)F)cc1
InChIKey: FGHONHDQVXCIHF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 282.26, ALogP 3.99, HBA 2, HBD 2, PSA 40.46, QED 0.89
Compound (SMILES): C#CC(c1ccc(O)cc1)C(C#C)c1ccc(O)cc1
InChIKey: SNPIZVSBDKYJEJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 262.31, ALogP 3.23, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): c1ccc(C(c2ccccc2)n2ccnc2)cc1
InChIKey: MAZMHPQDNYKCOI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 125.03 nM (pChEMBL 6.900000095367432)
Descriptors: MW 234.3, ALogP 3.52, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)Nc2nc(C(F)(F)F)cs2)c1Cl
InChIKey: LZVOJINPOXPCMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.88, ALogP 5.29, HBA 4, HBD 2, PSA 46.51, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)n2ccnc2)cc1
InChIKey: YDEDTTNPPLIECO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.3, ALogP 3.34, HBA 6, HBD 0, PSA 104.1, QED 0.53
Compound (SMILES): O=C(CCN1CCN(c2cccc3ccccc23)CC1)c1ccsc1
InChIKey: AEEDQVJYSPEPSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 350.49, ALogP 4.3, HBA 4, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C(NC1CC1)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ZUHXBQBLHMWREE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 358.4, ALogP 4.58, HBA 4, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: BLWGATCPXZBNFN-XAYXJRQQSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.1, ALogP 7.88, HBA 3, HBD 0, PSA 53.51, QED 0.18
Compound (SMILES): CO/N=C/[C@H]1CN2CC[C@H]1C2
InChIKey: IQCCZGULZZAZRT-JMJMLWOWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 154.21, ALogP 0.57, HBA 3, HBD 0, PSA 24.83, QED 0.43
Compound (SMILES): CO/N=C(\C#N)C12CCCN(CC1)C2
InChIKey: WJIDIDMJHVMZSA-FMIVXFBMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity is evaluated, using quinuclidinyl benzilate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 193.25, ALogP 1, HBA 4, HBD 0, PSA 48.62, QED 0.49
Compound (SMILES): O=C(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIKey: BKHOZXQSWUVULC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.55, ALogP 5.45, HBA 4, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccsc2)CC1
InChIKey: IIWGHTTYGJACPE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 476.56, ALogP 6.11, HBA 5, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccsc2)CC1
InChIKey: SJDOWHACSUFKQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 332.47, ALogP 3, HBA 5, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): O=C(N[C@H]1CC[C@H]2C[C@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIKey: OVQXIVRARLGKOO-NAVOZUGXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibition of forskolin-stimulated cAMP accumulation in GH4C1 cells transfected with the human Dopamine D2 receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.59, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)n1ccnc1
InChIKey: VLTAZYMLCONRAD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 303.19, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIKey: GYQDSVOBBUBGLL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 303.19, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Nc1ncc(Cc2ccccc2I)c(N)n1
InChIKey: OWELOMASCPVSLB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 326.14, ALogP 1.84, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccsc1
InChIKey: PXJRWPJLTNUQTJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccsc1
InChIKey: MKCNVRNKIVAEJX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: BMCJIJVSZOIIOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.89, ALogP 3.65, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2ccsc2)CC1
InChIKey: TUKPFOLZAUJUKD-KNTRCKAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 345.47, ALogP 3.15, HBA 6, HBD 1, PSA 48.3, QED 0.5
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ASUZPWSCVLEOFK-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro-5-4864 from rat cerebral cortex peripheral benzodiazepine receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 474.35, ALogP 6.21, HBA 3, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: MHBSCCHOLYAAGS-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro-5-4864 from rat cerebral cortex peripheral benzodiazepine receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.93, ALogP 5.56, HBA 4, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccccc2)Oc2cccnc2-n2cccc21
InChIKey: KWIRXYGAYVTROX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.43, ALogP 4.57, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccsc1
InChIKey: RQNONIVDXRQTQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1C#N
InChIKey: UMDZTWFRNJDGSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.28, ALogP 3.8, HBA 4, HBD 2, PSA 70.3, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccsc2)CC1
InChIKey: REUOHKJICOUHLG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 330.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccccc1
InChIKey: IIBKYEGOAYTTFM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OSWCBMIHTMACBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.44, ALogP 2.85, HBA 6, HBD 1, PSA 79.08, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WZVIUKBSLYMFSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.42, ALogP 3, HBA 6, HBD 0, PSA 75.92, QED 0.42
Compound (SMILES): CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CS(=O)(=O)Oc1ccccc1Cc1cnc(N)nc1N
InChIKey: STTOQXCQEZPPBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 294.34, ALogP 0.57, HBA 7, HBD 2, PSA 121.19, QED 0.79
Compound (SMILES): S=C(NCCC1=NC2C=CC=CC2N1)Nc1ccc(Br)cn1
InChIKey: KUNGOWDLUVFODX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 378.3, ALogP 2.39, HBA 4, HBD 3, PSA 61.34, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc3c(c2)OCO3)c2ccsc2)CC1
InChIKey: WQAAOVBGEWCQHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.58, ALogP 4.82, HBA 7, HBD 0, PSA 43.4, QED 0.49
Compound (SMILES): COc1ccc(C(CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: YMXILHSRXXPJAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 500.56, ALogP 6.06, HBA 5, HBD 0, PSA 34.17, QED 0.36
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3c[nH]cn3)=CCC12
InChIKey: YFXHASVNZFBIDX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human Cytochrome P450 17
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)n2ccnc2)cc1
InChIKey: CBOUDDGIOBMHGX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.28, ALogP 3.8, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Clc1ccc(C(c2ccccc2)n2ccnc2)cc1
InChIKey: IVFZDCRXVIUCNX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.75, ALogP 4.17, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
InChIKey: BLUAFEHZUWYNDE-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 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): Nc1ncc(Cc2ccccc2OCc2ccccc2)c(N)n1
InChIKey: ABJYILXBTKBIBK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: HDMIEYWFCFYJJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.83, ALogP 2.32, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)n2ccnc2)cc1
InChIKey: HAMZGTBINCMYSZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 262.36, ALogP 4.14, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CCCCCCOc1ccccc1Cc1cnc(N)nc1N
InChIKey: LACLHRYBUASBLN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC(C)C)C(C(=O)O)c2ccccc2)cc1
InChIKey: NTURMOAHSWNKGC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 470.62, ALogP 5.95, HBA 5, HBD 1, PSA 71.25, QED 0.33
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(C(=O)O)c2ccccc2)c(C)c1
InChIKey: UKUWMWGBWCUYLK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.56, ALogP 5.23, HBA 5, HBD 1, PSA 71.25, QED 0.42
Compound (SMILES): C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)C(C(=O)O)c1ccccc1
InChIKey: HWCWYBOVBXPNII-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.6, ALogP 5.79, HBA 5, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(C(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIKey: JFNNJJCONRRYES-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 336.74, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): CC1=C(CCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: JXMRBOOZUWPZPG-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: In vitro inhibition of human Glutathione Reductase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 272.3, ALogP 3.03, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): O=C(OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21)N1CCC1
InChIKey: SRKZOWMKFZJRPN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 358.4, ALogP 4.54, HBA 4, HBD 0, PSA 43.7, QED 0.68
Compound (SMILES): CN1CCN(C(=O)OC2=C(c3ccccc3)Oc3ccccc3-n3cccc32)CC1
InChIKey: VHPGHALYSSHBTF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.47, ALogP 4.08, HBA 5, HBD 0, PSA 46.94, QED 0.65
Compound (SMILES): CNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: AQEQDRMOPNZVGH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 332.36, ALogP 4.05, HBA 4, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: NBNTWDUNCHRWMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.21, ALogP 4.67, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1ccc(C(c2ccc(Cl)cc2)n2ccnc2)cc1
InChIKey: FCDZKZLCSZAFRA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 298.77, ALogP 4.18, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): C/C(=N/O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: ACDJOQACBODKNC-XKZIYDEJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 4.9, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC2CC2)C(C(=O)O)c2ccccc2)cc1
InChIKey: FGABYXXTYUSGCF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.6, ALogP 5.7, HBA 5, HBD 1, PSA 71.25, QED 0.34
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: QUMFNBUYHPAERD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.92, ALogP 4.74, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2ccc(C)s2)CC1
InChIKey: VNMIKYPIYOIFPP-CAPFRKAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 359.5, ALogP 3.46, HBA 6, HBD 1, PSA 48.3, QED 0.49
Compound (SMILES): Oc1ccccc1N1CCN(CCC(O)c2ccc3ccccc3c2)CC1
InChIKey: LKSRGMMIWINIRJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.47, ALogP 3.79, HBA 4, HBD 2, PSA 46.94, QED 0.72
Compound (SMILES): COc1ccc(C(c2ccc(C)cc2)n2ccnc2)cc1
InChIKey: YHCDAJQYADLADQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 278.36, ALogP 3.84, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)n2ccnc2)cc1
InChIKey: RJDZAWKSEGPSMJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 294.35, ALogP 3.54, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KHBBXDUMTOKHAJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 546.63, ALogP 7.71, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: LLNFVVXSTGRSIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 402.54, ALogP 4.61, HBA 4, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: GBDIJVHQBLKFLL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.52, ALogP 4.76, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): Brc1ccc(C(c2ccc(Br)cc2)n2ccnc2)cc1
InChIKey: JGWHLLPCZCZCRY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.09, ALogP 5.05, HBA 2, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2ccc(C)s2)CC1
InChIKey: IMZCHCXDRQUXNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.5, ALogP 3.31, HBA 5, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)C(C)C
InChIKey: OSWTUQCVSFYKDC-JFSACEIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.53, ALogP 2.87, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccccn3)CC2)c2ccccc2)cc1
InChIKey: BFUZKYZYAVZLHQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.5, ALogP 5.43, HBA 4, HBD 0, PSA 28.6, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)OC
InChIKey: CCSRLCFDJHFSOS-RZTGEYPLSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of Selectin L binding
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 829.17, ALogP 7.64, HBA 10, HBD 6, PSA 200.95, QED 0.03
Compound (SMILES): OC(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: QZNPFNGTMMEWLR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 297.4, ALogP 2.33, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: BQRNMHGSNMYICH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.39, ALogP 2.48, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)Cc2ccccc2)C(=O)O)cc1
InChIKey: VSCUBCGPKBGSHX-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 579.76, ALogP 5.68, HBA 4, HBD 2, PSA 107.02, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cn1
InChIKey: MFXQSYUHIXQSHA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.45, ALogP 3.05, HBA 5, HBD 2, PSA 95.92, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(N)nc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUHBXCAJKDTUGH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.44, ALogP 2.63, HBA 5, HBD 3, PSA 112.71, QED 0.63
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CC[C@H]1C2
InChIKey: COFRKLYXCWVCKM-JZGIUJARSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 179.22, ALogP 0.46, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): COc1ccccc1Cc1cnc(N)nc1N
InChIKey: NIFKTKFMMVWORC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): NC(=O)COc1ccccc1Cc1cnc(N)nc1N
InChIKey: VCZLYBCGKCGTLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.3, ALogP 0.1, HBA 6, HBD 3, PSA 130.14, QED 0.71
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1OC
InChIKey: BUKTZZDIPVJPGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.3, ALogP 3.94, HBA 4, HBD 2, PSA 55.74, QED 0.43
Compound (SMILES): C[C@@]12CCc3c(sc4cc(O)ccc34)[C@H]1CC[C@H]2O
InChIKey: BFURSXBSEDPUOS-XNRPHZJLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cn1cccc1CC/N=C(\S)Nc1ccc(Cl)cn1
InChIKey: ZSZWKTOHWQELQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.81, ALogP 3.01, HBA 3, HBD 2, PSA 42.21, QED 0.52
Compound (SMILES): C[C@]12CCc3c(sc4cc(O)ccc34)[C@H]1CC[C@@H]2O
InChIKey: BFURSXBSEDPUOS-INWMFGNUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 274.38, ALogP 3.8, HBA 3, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O
InChIKey: RYWZPRVUQHMJFF-KSZLIROESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): COc1ccc(C(O)CCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: OKSIZZBSWZAKPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 356.47, ALogP 2.95, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N/O)c2ccc(C)s2)CC1
InChIKey: VNMIKYPIYOIFPP-SILNSSARSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.5, ALogP 3.46, HBA 6, HBD 1, PSA 48.3, QED 0.49
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: Inhibitory concentration against Plasmodium falciparum glutathione reductase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.33, ALogP 3.42, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): C/C(=N/O)C1=CC=C2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: GCZNCFBHXOGSAA-XKZIYDEJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 4.82, HBA 3, HBD 1, PSA 49.66, QED 0.43
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCC=O
InChIKey: LHIDWAHKSIFHFJ-RUINGEJQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 362.45, ALogP 1.85, HBA 4, HBD 2, PSA 92.34, QED 0.7
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)CC(C)C
InChIKey: IMOSLUWKGNEVCI-NOXARIMGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.56, ALogP 3.26, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): CN(C)c1ccc(CC/N=C(\S)Nc2ccc(Br)cn2)c(F)c1C#N
InChIKey: ATPNNLDEQIZTCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.33, ALogP 3.86, HBA 4, HBD 2, PSA 64.31, QED 0.44
Compound (SMILES): COc1ccc(F)c(F)c1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: YWRMGNFFDSLFNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.26, ALogP 4.07, HBA 3, HBD 2, PSA 46.51, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@]3(C)Cl
InChIKey: PPKSCHXFPJKNHD-BCRJPVCJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 346.9, ALogP 4.24, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(Cc4nccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WKVGPQBRJBFDSN-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 531.64, ALogP 4.16, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)c2ccco2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: UIQCNEYBEDSLMK-UNMCSNQZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 514.54, ALogP 3.63, HBA 7, HBD 3, PSA 134, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3Cc3nccs3)cc2)c2ccccc2n1
InChIKey: RNWQPFKNMGJQAE-OZXSUGGESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 531.64, ALogP 4.3, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3CC3CC3)cc2)c2ccccc2n1
InChIKey: XORDSICOUVZNCB-AHWVRZQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 488.59, ALogP 4.06, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2c(O)cccc2C1=O
InChIKey: LFIAVEOALIPIMK-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: In vitro inhibition of Plasmodium falciparum Glutathione Reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.33, ALogP 3.12, HBA 4, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): CCN1CCC[C@H](C(=O)NO)[C@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: ODDGTPKMNMBICU-UPVQGACJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 462.55, ALogP 3.67, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C)C=O
InChIKey: OLGUEGSEWSHKEY-NOBWMKPMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.48, ALogP 2.24, HBA 4, HBD 2, PSA 92.34, QED 0.69
Compound (SMILES): O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: NCLLHIIDGKNHRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.84, ALogP 3.74, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2cc(C)sc2C)CC1
InChIKey: XUCDKYNDDOUUDO-DYTRJAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.52, ALogP 3.76, HBA 6, HBD 1, PSA 48.3, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JNLVNYQWIZOKGL-UNMCSNQZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 434.5, ALogP 2.93, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc3ccccc3n2)N=C(c2ccccc2)c2ccccc21
InChIKey: JLPAWQQFBRNSBM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.49, ALogP 4.2, HBA 4, HBD 2, PSA 86.69, QED 0.51
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YGXNEKGXSLNWFW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.44, ALogP 3.56, HBA 5, HBD 2, PSA 116.94, QED 0.49
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2ccccn2)n2ccnc2)cc1
InChIKey: NZRRSFAGOFPYPR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.28, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: OOTVLKSCGYKBDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: ZWOVBVVGJSVBEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HEK293 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: JRKSHNSHXXMBFL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.33, ALogP 4.41, HBA 3, HBD 2, PSA 73.8, QED 0.6
Compound (SMILES): CCCCCCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: DJEVJRYRHKTJOE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against Acyl-coenzyme A:cholesterol acyltransferase in macrophages
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.54, ALogP 6.97, HBA 3, HBD 1, PSA 37.81, QED 0.37