lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccc(F)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: XXIGJGUCZPOAQV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 391.46, ALogP 2.99, HBA 4, HBD 4, PSA 86.63, QED 0.52
Compound (SMILES): COc1cc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIKey: JPPOVCVCMLFFCR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.5, ALogP 2.57, HBA 6, HBD 5, PSA 116.09, QED 0.4
Compound (SMILES): CC(c1ccc(O)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: GBDLVTPTPMZHQV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.47, ALogP 2.56, HBA 5, HBD 5, PSA 106.86, QED 0.45
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O
InChIKey: SMIKIPXIDLITMP-LEWJYISDSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.89, ALogP 4.21, HBA 5, HBD 2, PSA 85.17, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: JAAZJNRRIZXSHL-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.43, ALogP 2.56, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1OC
InChIKey: QWQQFQAYTHDNGP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.53, ALogP 2.87, HBA 6, HBD 4, PSA 105.09, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCc3cc(Cl)ccc3OCCc3ccccc3)CC2)n1.O=C(O)C(=O)O
InChIKey: GHMLJSUFXILHDS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 450.03, ALogP 5.42, HBA 4, HBD 0, PSA 28.6, QED 0.44
Compound (SMILES): Cc1ccccc1C(C)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: ZZUNCDMEACMLMW-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.5, ALogP 3.16, HBA 4, HBD 4, PSA 86.63, QED 0.52
Compound (SMILES): C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@@H]21
InChIKey: RRAWYIITFCQESJ-HIFRSBDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(CC3CC3)[C@H]1C2
InChIKey: ZZPRPPYBWAPLEI-ZBFHGGJFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 257.38, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3)CC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: KTZALEDBTTXFSI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.57, ALogP 4.68, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCN2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: RJYIHDORWSQAKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 345.87, ALogP 3.84, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: ZFALKZBYVRAJHK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(OC)c(OC)c2)c1.O=C(O)C(=O)O
InChIKey: BXXDYPKFMOLOMU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 415.57, ALogP 5, HBA 5, HBD 0, PSA 40.16, QED 0.43
Compound (SMILES): CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: GNBOIGBQIBQOIA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonist activity in guinea pig ileum whole segment
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.48, ALogP 4.28, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIKey: TVZCRIROJQEVOT-LSDHHAIUSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 286.33, ALogP 1.75, HBA 4, HBD 1, PSA 73.56, QED 0.85
Compound (SMILES): CCC(C)(C)/N=C(\NC#N)Nc1cccnc1
InChIKey: HKZNADVVGXKQDL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 231.3, ALogP 2.11, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): NCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: BPZGZNLONLANFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in endothelium-Denuded rings of guinea pig Aorta
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.43, ALogP 3.68, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccccc1
InChIKey: HCUAWJNHCZEMJS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 239.23, ALogP 2.19, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C)CC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: ZMDNTXJUQVHZCU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 323.46, ALogP 2.95, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: OSMAYXRZVUSNEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 436, ALogP 5.11, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): CCCN(CCC)CCCCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: WJTLZZWQBJEIMA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388, ALogP 6.41, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCC(c1ccccc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: VSQPNZDSQUXZGW-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 387.5, ALogP 3.24, HBA 4, HBD 4, PSA 86.63, QED 0.5
Compound (SMILES): COc1ccc(CCN2CCOCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: UBLJGKOZBAGJOZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.45, ALogP 3.19, HBA 4, HBD 0, PSA 30.93, QED 0.74
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(OC)cc2)c1.O=C(O)C(=O)O
InChIKey: FOYZESNRYVBKAG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.55, ALogP 4.99, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2cccc(Cl)c2)c1.O=C(O)C(=O)O
InChIKey: RPTPXJOKAYFSPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.97, ALogP 5.63, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: WLAVDSLNRBIYHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.99, ALogP 4.51, HBA 5, HBD 0, PSA 41.49, QED 0.49
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: IBWJAERAEAWNNL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.5, ALogP 4.94, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): c1ccc(C(CCc2nc(CCN3CCCC3)c[nH]2)c2ccccc2)cc1
InChIKey: HKZSTMPUPMSPLU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonist activity in guinea pig ileum whole segment
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 359.52, ALogP 4.81, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@@H]1C2
InChIKey: SRCYZESDHGJOSG-IEBWSBKVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 293.41, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.86
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: GMBGUJQNZWBFLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.96, ALogP 4.12, HBA 5, HBD 0, PSA 41.49, QED 0.55
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-DPUNPDONSA-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 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): NCCc1ccc(O)cc1
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 930.15 nM (pChEMBL 6.03000020980835)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): NCCCc1ccccc1
InChIKey: LYUQWQRTDLVQGA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: HGVATHGWPMHMRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)NCC(=O)O
InChIKey: DWVAKFQCCFXMLC-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 267.35, ALogP 1.54, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cc(Cl)ccc2OCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: FYBRGRIVSJSKEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 465.04, ALogP 5.72, HBA 4, HBD 0, PSA 24.94, QED 0.38
Compound (SMILES): CCCN(CCC)CCCc1cc(Br)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: GTASCBJLCBUHMR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.42, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): NCCc1c[nH]c(C(c2ccccc2)c2ccccc2)n1
InChIKey: IZVUQTNTFFLRBB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonist activity in guinea pig ileum whole segment
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 277.37, ALogP 3.09, HBA 2, HBD 2, PSA 54.7, QED 0.75
Compound (SMILES): O=C(O)COc1cccc2c1CCCC2CCn1cc(C(c2ccccc2)c2ccccc2)cn1
InChIKey: TUIWEMPPYBITOW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for its binding affinity against Prostaglandin I2 receptor using conventional ligand assay by the displacement of [3H]-iloprost from human platelets
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.58, ALogP 6.04, HBA 4, HBD 1, PSA 64.35, QED 0.33
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3ccccc3)cn1)=C2
InChIKey: JJCAKGUDOJOESH-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for its binding affinity against Prostaglandin I2 receptor using conventional ligand assay by the displacement of [3H]-iloprost from human platelets
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.54, ALogP 5.56, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: XTGXNLMSCLNMCQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 359.94, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: BYUZMYLEQQKCFK-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 464.54, ALogP 5.84, HBA 7, HBD 0, PSA 63.22, QED 0.31
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: VWDQOANNNFERQH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.5, ALogP 4.94, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): NCCc1c[nH]c(CC(c2ccccc2)c2ccccc2)n1
InChIKey: HJHFHKLECBMBFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonist activity in guinea pig ileum whole segment
Measurement: EC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 291.4, ALogP 3.29, HBA 2, HBD 2, PSA 54.7, QED 0.73
Compound (SMILES): COc1ccc(CCN2CCN(c3ccccn3)CC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: MDDMOLDBRNDGGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 417.55, ALogP 4.08, HBA 5, HBD 0, PSA 37.83, QED 0.52
Compound (SMILES): COc1cccc(CCN2CCCC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: FWJHBTKTJMOATF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.45, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C(O)COc1cccc2c1CCC=C2CCn1cc(C(c2ccccc2)c2ccccc2)cn1
InChIKey: JXPPDPACPBMCMW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Compound was tested for its binding affinity against Prostaglandin I2 receptor using conventional ligand assay by the displacement of [3H]-iloprost from human platelets
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.57, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.33
Compound (SMILES): Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
InChIKey: IYNXMRJUAJBGGM-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10509 nM (pChEMBL 4.980000019073486)
Descriptors: MW 238.25, ALogP 2.07, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): C/C(=C/N(O)Cc1ccccc1)C(=O)c1ccc(F)cc1
InChIKey: MKBVIXHKCZWPPB-QBFSEMIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-Lipoxygenase of rat basophilic leukemia cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.32, ALogP 3.8, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): O=C(/C=C\N(O)c1ccccc1)c1ccc(F)cc1
InChIKey: WEWXVHLHMGVBBL-KHPPLWFESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 257.26, ALogP 3.42, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCN(CCC)C1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]spiperone from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(O)/C=C\C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZZYCZRUJXOZHRM-QXMHVHEDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 253.3, ALogP 3.37, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OC)c2C1
InChIKey: SPOMVKJPPZWHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: LNHARUPAMWOKJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCCN(CCC)CCCc1cccc(OC)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: GKFKOYURCUYGFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): CCCN(CCC)CCc1cccc(F)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: IFZFFUIWJAICCA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 343.49, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccccc1
InChIKey: OMOHDUGKQSTKSR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64632 nM (pChEMBL 4.190000057220459)
Descriptors: MW 268.23, ALogP 2.4, HBA 4, HBD 0, PSA 80.52, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1cc(Br)cc(Br)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: ADIYGXKJAHTEAK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 483.29, ALogP 6.5, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCN2CCCC2)c1.O=C(O)C(=O)O
InChIKey: KFLNPJIWSWGFPP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 329.87, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1ccc(CCN2CCCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: KCVJFFPTBQROJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 325.45, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: BCKJSQOYHXNBMR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 373.97, ALogP 6.02, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CON(/C=C\C(=O)c1ccc(F)cc1)Cc1ccccc1
InChIKey: UOZHGUVLIGGFAC-QXMHVHEDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 285.32, ALogP 3.59, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): C/C(=C/C(=O)c1ccc(F)cc1)N(O)Cc1ccccc1
InChIKey: JPSKTAJUFHZZII-QBFSEMIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.32, ALogP 3.8, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): O=C(/C=C\N(O)C1CCCCC1)c1ccc(F)cc1
InChIKey: ZHWUMBJLOKAFHW-KHPPLWFESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 263.31, ALogP 3.55, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: GOSZSQGDIWWAPO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 345.91, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccn3)CC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: DQXBDVRJYPBDMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.55, ALogP 4.08, HBA 5, HBD 0, PSA 37.83, QED 0.52
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(O)c2O)C1
InChIKey: JQHSYAQISCFWOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for affinity against cloned mammalian dopamine autoreceptor (DA) D2 receptors expressed in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCCN(CCC)CCc1ccc(OCCc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIKey: XNUXPIAPBUDRRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CN(O)/C=C\C(=O)c1ccc(F)cc1
InChIKey: JFOPCOSRXCOPTC-SREVYHEPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 195.19, ALogP 1.84, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: MAIMGXZJGPLZBX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.97, ALogP 4.72, HBA 4, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): COc1cccc(CCN2CCOCC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: NRPXSJZJVOOGLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 341.45, ALogP 3.19, HBA 4, HBD 0, PSA 30.93, QED 0.74
Compound (SMILES): CCCN(CCC)CCc1ccccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: GNLAKDYDPGNZJF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.5, ALogP 4.97, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: OFKUBWQAJFTGJP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.39, ALogP 6.28, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): O=C(/C=C\N(O)Cc1ccccc1)c1ccc(F)cc1
InChIKey: ZUJYYCSNLSCOIM-KHPPLWFESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.29, ALogP 3.41, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): COc1ccc(CCN2CCN(c3ccccc3)CC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: XUJKBKCSNKNPPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 416.57, ALogP 4.68, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): CCCN(CCC)C1CCc2c(cccc2OC)C1
InChIKey: HQGWTXXZVBZBPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(=O)ON(/C=C\C(=O)c1ccc(F)cc1)Cc1ccccc1
InChIKey: GPZMNMSAHDMJBH-QXMHVHEDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.33, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-CABCVRRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCCN(CCC)CCc1cc(Br)ccc1OCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: KGPWXNZEKROXND-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.42, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CCCN(CCC)CCc1cc(Br)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: MZSXMPBOBHNGLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.39, ALogP 5.74, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChIKey: HWHLPHFTCZRUQD-PFONDFGASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.39, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.38
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: XPJNBXBKIULUEV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.01, ALogP 5.72, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): CCCN(CCC)CCc1ccc(OCCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIKey: YEVHOFCKXUZOJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CCN(C)[C@H]21
InChIKey: MNWULZIBRBDECY-ZANVPECISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CC(C)C(N)C(=O)O
InChIKey: KZSNJWFQEVHDMF-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 117.15, ALogP 0.05, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): COc1ccc2c(c1OC)C[N+]1([O-])CCc3cc4c(cc3C1C2)OCO4
InChIKey: FCFHJJYTYOPPEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.39, ALogP 3.1, HBA 5, HBD 0, PSA 59.98, QED 0.61
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-HIFRSBDPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: HSVCPJGWRKWRKT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.26, ALogP 2.97, HBA 7, HBD 0, PSA 99.21, QED 0.65
Compound (SMILES): COc1cc(OC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
InChIKey: SJVAVJFCYQMQJM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 446.26, ALogP 2.97, HBA 7, HBD 0, PSA 99.21, QED 0.65
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: VZTUIEROBZXUFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCCC3)c1Cl)C2=O
InChIKey: KJGWBXNNTCTAHR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 587.48, ALogP 4.22, HBA 9, HBD 0, PSA 111.68, QED 0.36
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O
InChIKey: QNKLTIIDWGBTQS-BLTLMDCKSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.9, ALogP 6.36, HBA 4, HBD 2, PSA 87.49, QED 0.26
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)O
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 133.1, ALogP -1.13, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): CCCCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: WEWBWUMLTYFQDQ-RVDMUPIBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.55, ALogP 6.59, HBA 5, HBD 1, PSA 85.72, QED 0.15
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: VOHHZFYDRVUHCT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 444.29, ALogP 3.74, HBA 6, HBD 0, PSA 89.98, QED 0.65
Compound (SMILES): CCOc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: DOXWWHJSAFYKMP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 430.26, ALogP 3.35, HBA 6, HBD 0, PSA 89.98, QED 0.68
Compound (SMILES): CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)C2=O
InChIKey: IZLFKAHQLHNYGM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 603.48, ALogP 3.46, HBA 10, HBD 0, PSA 120.91, QED 0.35
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
InChIKey: HTXZXSFUUKMNIE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 416.24, ALogP 2.96, HBA 6, HBD 0, PSA 89.98, QED 0.71
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: QOPFKXVYVLMQQY-LFIBNONCSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 409.44, ALogP 5.41, HBA 4, HBD 1, PSA 76.49, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: XGDMPCXGTASNNX-NTCAYCPXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.44, ALogP 5.41, HBA 4, HBD 1, PSA 76.49, QED 0.33
Compound (SMILES): CCCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: GWGJNFCRDFADLX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 474.32, ALogP 3.75, HBA 7, HBD 0, PSA 99.21, QED 0.56
Compound (SMILES): CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: LQZZDTNFUXBHTE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 460.29, ALogP 3.36, HBA 7, HBD 0, PSA 99.21, QED 0.61
Compound (SMILES): CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
InChIKey: WKZKWZCJHPDWSD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 474.32, ALogP 3.75, HBA 7, HBD 0, PSA 99.21, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of fetal Bovine serum AChE
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
InChIKey: PIJVFDBKTWXHHD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): N#Cc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIKey: RHGRRGBOSFJRBE-MXOVAJDFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.45, ALogP 5.88, HBA 4, HBD 1, PSA 73.98, QED 0.33
Compound (SMILES): O=C(NC1=CC=CC2C(=O)C=C(c3nn[nH]n3)OC12)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: GEOTZKLBJDSZEX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of MERS-CoV papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.53, ALogP 3.41, HBA 7, HBD 2, PSA 119.09, QED 0.45
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CC[N+](C)(C)[C@H]21
InChIKey: XUQPWMFRKQMTJR-HZMBPMFUSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human erythrocytes
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 277.34, ALogP 1.93, HBA 3, HBD 1, PSA 47.56, QED 0.8