lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: UVHZSMZRZLPWTM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.93, ALogP 5.49, HBA 5, HBD 1, PSA 69.56, QED 0.41
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: qHTS 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)C[C@H]21
InChIKey: IUJFZAIAEZRGHJ-VEYUFSJPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG (DuPont-NEN) as radioligand in the presence of (+)-pentazocine (100 nM)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.58, ALogP 4.31, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): O=C(NC1CCCC1)P(=O)(O)O
InChIKey: CYCCYWRSDZSMIF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.14, ALogP 0.82, HBA 2, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): CN1CCC(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O
InChIKey: NLEVDCFBQNJLSW-UHFFFAOYSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 500.62, ALogP 4.61, HBA 6, HBD 0, PSA 59.19, QED 0.39
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: CBFLLWSFCPBXDU-UHFFFAOYSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SPHRCFFKJXRWLW-UHFFFAOYSA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.56, ALogP 3.59, HBA 8, HBD 0, PSA 81.31, QED 0.41
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FVDPLVKCBNWFME-UHFFFAOYSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.52, ALogP 4.66, HBA 6, HBD 0, PSA 62.67, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: KNLXBMUXNMBWBW-UHFFFAOYSA-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 488.57, ALogP 4.2, HBA 7, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-XIFFEERXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): O=C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: RDECIIJACWTCQB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.22, ALogP 1.99, HBA 2, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CC(C)NC(=O)P(=O)(O)O
InChIKey: ZBIIKTYRXGHZSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): O=C(NCC1CCCCC1)P(=O)(O)O
InChIKey: XBMRQHZMWARLEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 221.19, ALogP 1.45, HBA 2, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: DUTDDZFCPPOWFH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: ZVIMMGQTBAKKGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 301.14, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(NC1CCCCC1)P(=O)(O)O
InChIKey: QQRCALUVCOFAOX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 207.17, ALogP 1.21, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCC(CC)NC(=O)P(=O)(O)O
InChIKey: NBDIMGROXSSYHE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.16, ALogP 1.06, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-JYFHCDHNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of progesterone 6-beta-hydroxylase in rat hepatic microsomes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
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), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
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: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for its agonistic activity on 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SQHPLCBBYWXCOO-UHFFFAOYSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 563.64, ALogP 4.45, HBA 8, HBD 1, PSA 93.74, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-BVAGGSTKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of progesterone 6-beta-hydroxylase in rat hepatic microsomes
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
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: Inhibitory concentration against DPP-II [Quiescent cell proline dipeptidase] or DPP-VII
Measurement: IC50 = 68985 nM (pChEMBL 4.159999847412109)
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(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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(F)cc3)nc2n1
InChIKey: SNGDBODRLXYCRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: ALBWWALSEOWKRA-UHFFFAOYSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.51, ALogP 5.32, HBA 5, HBD 0, PSA 57.74, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Compound was tested for binding affinity against cloned Alpha-1D adrenergic receptor from rat brain.
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: VROFQJNNYWWTGM-UHFFFAOYSA-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 485.56, ALogP 4.86, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: DVICNJMXCZEIQX-UHFFFAOYSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: ZAKRNKMZQWVQEU-UFWORHAWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.25, ALogP 4.15, HBA 4, HBD 2, PSA 72.86, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(-c2ccccc2)cc1
InChIKey: PMKGXTGSQFTEEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human cloned 5-HT6 receptor in HeLa cells using [3H]- LSD as radioligand
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.56, ALogP 4.11, HBA 5, HBD 2, PSA 74.33, QED 0.48
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), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse recombinant PI3Kalpha expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Nc1nc2ccc(SC(F)(F)F)cc2s1
InChIKey: PBRVVEXJMLEKMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.27, ALogP 3.49, HBA 4, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N)sc2c1
InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 228.3, ALogP 1.28, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): COc1ccc2nc(N)sc2c1
InChIKey: KZHGPDSVHSDCMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 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): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DUHSDOJNFHLISS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in CHO cell line expressing human Adenosine A2B receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.8, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): Cc1cc(N2CCNCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2n1
InChIKey: MNYODQSAKDAGDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]- mesulergine as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.05, ALogP 4.93, HBA 6, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: GPNAVOJCQIEKQF-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 195.2, ALogP 1.79, HBA 5, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIKey: WNRZHQBJSXRYJK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.68, ALogP 3.2, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): N/N=C(\S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: SSEUFZMKDSZKBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.36, ALogP 2.84, HBA 3, HBD 3, PSA 59.64, QED 0.26
Compound (SMILES): NNc1nc2ccccc2nc1NN
InChIKey: DKEMNWRTZHXCJR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 4, PSA 101.88, QED 0.4
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ULOGPOOAAOSAOC-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration required to inhibit agonist (loperamide) stimulated [35S]GTP-gamma-S, binding to membranes containing the cloned human mu opioid receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.45, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): N/C(=N\O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ASEVLDSPXHBHND-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.75, ALogP 2.36, HBA 3, HBD 3, PSA 87.71, QED 0.35
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: IHTRXNSHXJVZTC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis in presence of H2F
Measurement: Ki = 3816 nM (pChEMBL 5.420000076293945)
Descriptors: MW 418.45, ALogP 1.78, HBA 8, HBD 3, PSA 143.24, QED 0.65
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
InChIKey: WFMXGGGKNJIUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]- mesulergine as radioligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.05, ALogP 4.96, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: WPRCJRKQJRLRHC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with triple (C59R + S108N + I164L) mutations
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 376.87, ALogP 1.84, HBA 4, HBD 3, PSA 75.16, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
InChIKey: XOEZEACRWZTMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]- mesulergine 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): C/N=C(\S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: OHLBEDKVGBHTLP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with triple (C59R + S108N + I164L) mutations
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.83, ALogP 1.7, HBA 4, HBD 3, PSA 75.49, QED 0.34
Compound (SMILES): CCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: SNDLXDNVZFYFQU-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.48, ALogP 4.23, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)cc1
InChIKey: SHILVAMBAMVDBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]- mesulergine as radioligand
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]- mesulergine as radioligand
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]- mesulergine as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cc1ccc2cccc(O)c2n1
InChIKey: NBYLBWHHTUWMER-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: OERJWHNFTHRHHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]- mesulergine as radioligand
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]- mesulergine as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.05, ALogP 4.88, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): O=C(O)c1cc(O)cc(O)c1
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BDCIRXKOEFOKIB-UAFMIMERSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 314.47, ALogP 2.76, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: UVHZSMZRZLPWTM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.93, ALogP 5.49, HBA 5, HBD 1, PSA 69.56, QED 0.41
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, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.5, ALogP 1.02, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): O=C(NC1CCCC1)P(=O)(O)O
InChIKey: CYCCYWRSDZSMIF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.14, ALogP 0.82, HBA 2, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): CN1CCC(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O
InChIKey: NLEVDCFBQNJLSW-UHFFFAOYSA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 500.62, ALogP 4.61, HBA 6, HBD 0, PSA 59.19, QED 0.39
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: CBFLLWSFCPBXDU-UHFFFAOYSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SPHRCFFKJXRWLW-UHFFFAOYSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 489.56, ALogP 3.59, HBA 8, HBD 0, PSA 81.31, QED 0.41
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FVDPLVKCBNWFME-UHFFFAOYSA-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
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.52, ALogP 4.66, HBA 6, HBD 0, PSA 62.67, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: KNLXBMUXNMBWBW-UHFFFAOYSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.57, ALogP 4.2, HBA 7, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-XIFFEERXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: NK3 IC50 determined using [125I]bolton Hunter labeled eledoisin at NK3 receptors from guinea pig cerebral cortex
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): O=C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: RDECIIJACWTCQB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.22, ALogP 1.99, HBA 2, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CC(C)NC(=O)P(=O)(O)O
InChIKey: ZBIIKTYRXGHZSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): O=C(NCC1CCCCC1)P(=O)(O)O
InChIKey: XBMRQHZMWARLEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 221.19, ALogP 1.45, HBA 2, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: DUTDDZFCPPOWFH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: ZVIMMGQTBAKKGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 301.14, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(NC1CCCCC1)P(=O)(O)O
InChIKey: QQRCALUVCOFAOX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.17, ALogP 1.21, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCC(CC)NC(=O)P(=O)(O)O
InChIKey: NBDIMGROXSSYHE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-8 was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 195.16, ALogP 1.06, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-JYFHCDHNSA-N
Target: Cytochrome P450 2A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15149
Assay: Inhibition of cytochrome P450 progesterone 15-alpha hydroxylase
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SQHPLCBBYWXCOO-UHFFFAOYSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 563.64, ALogP 4.45, HBA 8, HBD 1, PSA 93.74, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-BVAGGSTKSA-N
Target: Cytochrome P450 2A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15149
Assay: Inhibition of cytochrome P450 progesterone 15-alpha hydroxylase
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
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 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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: ALBWWALSEOWKRA-UHFFFAOYSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.51, ALogP 5.32, HBA 5, HBD 0, PSA 57.74, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: VROFQJNNYWWTGM-UHFFFAOYSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 485.56, ALogP 4.86, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: DVICNJMXCZEIQX-UHFFFAOYSA-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
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(-c2ccccc2)cc1
InChIKey: PMKGXTGSQFTEEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5-hydroxytryptamine 7 receptor in HEK 293 cells using [3H]-5-CT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 4.11, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N)sc2c1
InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 228.3, ALogP 1.28, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): COc1ccc2nc(N)sc2c1
InChIKey: KZHGPDSVHSDCMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 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): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): Cc1cc(N2CCNCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2n1
InChIKey: MNYODQSAKDAGDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human cloned 5-HT6 receptor in HeLa cells using [3H]- LSD as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 487.05, ALogP 4.93, HBA 6, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: GPNAVOJCQIEKQF-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.2, ALogP 1.79, HBA 5, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 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): NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIKey: WNRZHQBJSXRYJK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.68, ALogP 3.2, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ULOGPOOAAOSAOC-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1 using [3H]naloxone as radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 309.45, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
InChIKey: WFMXGGGKNJIUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human cloned 5-HT6 receptor in HeLa cells using [3H]- LSD as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 487.05, ALogP 4.96, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: WPRCJRKQJRLRHC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 376.87, ALogP 1.84, HBA 4, HBD 3, PSA 75.16, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
InChIKey: XOEZEACRWZTMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human cloned 5-HT6 receptor in HeLa cells using [3H]- LSD as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452.97, ALogP 4.25, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): C/N=C(\S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: OHLBEDKVGBHTLP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 350.83, ALogP 1.7, HBA 4, HBD 3, PSA 75.49, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)cc1
InChIKey: SHILVAMBAMVDBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]- LSD as radioligand
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
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: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human cloned 5-HT6 receptor in HeLa cells using [3H]- LSD as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
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-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human Alpha-2b adrenergic receptor
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11