lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
InChIKey: XOEZEACRWZTMQK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned Dopamine receptor D3 in CHO cells using [125I]- iodosulpride as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.97, ALogP 4.25, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)cc1
InChIKey: SHILVAMBAMVDBR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned Dopamine receptor D3 in CHO cells using [125I]- iodosulpride as radioligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.57, ALogP 3.74, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@@H](C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: XYJTURUCNQJUDF-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned Dopamine receptor D3 in CHO cells using [125I]- iodosulpride as radioligand
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.05, ALogP 5.01, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: HLVPVEOVTOGVAE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned Dopamine receptor D3 in CHO cells using [125I]- iodosulpride as radioligand
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: OERJWHNFTHRHHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned Dopamine receptor D3 in CHO cells using [125I]- iodosulpride as radioligand
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): CCc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: VRQIPPKZDSCZIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned Dopamine receptor D3 in CHO cells using [125I]- iodosulpride as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 487.05, ALogP 4.88, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: USCDVFNXTCISHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]prozosin from human cloned dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of Glu-tagged PI3K C2-beta by SPA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: USCDVFNXTCISHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 1901.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor receptor
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: USCDVFNXTCISHV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: EGFR Kinase Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Bos taurus
UniProt: E1BI31
Assay: Inhibition of bovine DPP9
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 115820.8 nM (pChEMBL 3.940000057220459)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C receptor expressed in SR-3T3 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity against Acetylcholinesterase (AChE)
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human U87MG cells by ELISA
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 11668.1 nM (pChEMBL 4.929999828338623)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of AX-7503 binding to recombinant Plk3 expressed in HeLa cells by Western blot
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: EGFR T790M Kinase Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat Dopamine receptor D3
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of AX-7503 binding to recombinant Plk1 by Western blot
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant Plk3 assessed as casein substrate phosphorylation
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey: XDXDZDZNSLXDNA-TZNDIEGXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its ability inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-HT 1D-beta receptor in CHO-K1 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: EGFR T790M/L858R Kinase Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27