lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c(OC)c1
InChIKey: XEFNHJDWTZIITP-XVNBXDOJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2
InChIKey: IYFITMLPVWGURC-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 400.36, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-HBHMOHGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1361.67
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: IVOKQVGXYBLLMY-QPJJXVBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 268.31, ALogP 3.61, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nccc3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: NDJZAYOUWMPEFL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O
InChIKey: LOYXTWZXLWHMBX-VOTSOKGWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: MIAHOWFGIYZPJD-JNXKOWIVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 740.95, ALogP 3.08, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JDHZLXUKZZJJGJ-UBALQFROSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 726.92, ALogP 2.69, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3n2)CC1.O=C(O)C(=O)O
InChIKey: GRMAOEIUWPBJCU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccccc2I)CC1.O=C(O)C(=O)O
InChIKey: AEAUTYCNVOCIMR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.36, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C=O)cc2)CC1.O=C(O)C(=O)O
InChIKey: VUEAQHGGISPMKO-UEIGIMKUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 421.54, ALogP 3.24, HBA 5, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c(O)c1
InChIKey: IULVGTQOZKYHCS-QHHAFSJGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIKey: MOXMIFPWNKAOTO-RSGUCCNWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 438.53, ALogP 3.34, HBA 6, HBD 1, PSA 87.95, QED 0.26
Compound (SMILES): COc1cc(Cc2cnc(N)cc2N)cc(OC)c1O
InChIKey: KJACNYSLBZOBLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase enzyme purified from Escherichia coli at 1x10E6 M
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 275.31, ALogP 1.56, HBA 6, HBD 3, PSA 103.62, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C#N)cc2)CC1.O=C(O)C(=O)O
InChIKey: LALQZVFPAIKSEX-UEIGIMKUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 418.54, ALogP 3.3, HBA 5, HBD 1, PSA 68.6, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZUYCOHOWONUYTD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 393.49, ALogP 4.26, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)cc1
InChIKey: XBMUFQALKMIYCY-KXEZBXAJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 464.59, ALogP 4.6, HBA 4, HBD 2, PSA 96.36, QED 0.4
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(CCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: CPHBHPJSMLOFHV-MBAGFTIUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 557.07, ALogP 5.13, HBA 5, HBD 2, PSA 124.87, QED 0.26
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-GHTZIAJQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(I)c2)CC1.O=C(O)C(=O)O
InChIKey: YKYMLHCGSNRFGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 493.39, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): OC(CN(Cc1ccccc1C(F)(F)F)c1cccc(F)c1)C(F)(F)F
InChIKey: GRTUUSGOMZUDOM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.29, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCC1CCc3ccccc31)C(=O)C2
InChIKey: DZAYYWWKNAJEMF-MYKUNDNFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.53, ALogP 3.42, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: DGFHBIFTYBORIK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2I)CC1
InChIKey: BRNFEWAEDMSDHL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 493.39, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: AJSXSWPVSPYVGO-GORDUTHDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: LCKIMAYTFGNSOJ-SRMNXDGMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: HDOMQIFKMBGCMT-YCRREMRBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 298.34, ALogP 3.78, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cc1cccc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: XWBSQXHFWGRZEU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.33, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(C)=O)c2)cc1
InChIKey: ZBAGZGHBYQNLID-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 390.53, ALogP 4.56, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: CDEOOMRKYGZADT-VNTWQREPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 575.13, ALogP 6.86, HBA 4, HBD 1, PSA 87.57, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)cc1OC
InChIKey: BQWHVCQNBBFWPH-HCBMXOAHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 510.61, ALogP 4.31, HBA 6, HBD 2, PSA 114.82, QED 0.33
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(OC)c2)cc1
InChIKey: UWERJSHTOGBZDV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIKey: SJUYCGYJRSRZHG-JLHYYAGUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 461.53, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): Cc1ccccc1CN(CC(O)C(F)(F)F)c1cccc(F)c1
InChIKey: KSXYSMZIGGNOHL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.32, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Cc2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIKey: QANCXJPVGKFWAH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.55, ALogP 3.72, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1ccc(CN(CC(O)C(F)(F)F)c2cccc(F)c2)cc1
InChIKey: RFLDKZIVRVSDAK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 327.32, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN(C)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: YOKVZXZOOHPMFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 387.29, ALogP 3.5, HBA 6, HBD 2, PSA 65.97, QED 0.68
Compound (SMILES): CN(CC(O)C(O)C(O)C(O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: OUDUEUZRZJNOKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 494.35, ALogP 0.4, HBA 10, HBD 6, PSA 155.09, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: GCNSQAISKHRWNO-XNQAQSEHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 726.92, ALogP 2.74, HBA 6, HBD 3, PSA 148.23, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(I)cc2)CC1
InChIKey: MPTLULQFGUQHHY-JLHYYAGUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.43, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): OC(CN(Cc1ccccc1)c1cccc(F)c1)C(F)(F)F
InChIKey: JIADVIXXPMXDSB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.29, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCOP(=O)(CNC(=O)[C@H](C)NC(=O)CCC(=O)O)N1CCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: KYQSRUIDADOUMM-JAQYNKNISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: The compound was evaluated for its binding affinity against Human Cyclophilin hCyp-18 Peptidyl-prolyl isomerase
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 674.65, ALogP 2.4, HBA 9, HBD 5, PSA 226.38, QED 0.09
Compound (SMILES): COc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: KDGMLUXIGGDXHG-GORDUTHDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): Cc1ccc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)cc1
InChIKey: PWNNIAOUGAYQKY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.33, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(CC=C(C)C)CC2)c2ccccc2)cc1
InChIKey: OKBFNGNTOSTHRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 416.61, ALogP 6.03, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3c2-c2ccccc2C3=O)CC1
InChIKey: VUDZLQDQARJUEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 469.59, ALogP 4.24, HBA 5, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GLUXRABXTHAEQS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.38, ALogP 5.66, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1.O=C(O)C(=O)O
InChIKey: MGCHMUOOTWGJPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468, ALogP 4.94, HBA 5, HBD 1, PSA 57.95, QED 0.45
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
InChIKey: XMOCLSLCDHWDHP-WFASDCNBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-CTNGQTDRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P11412
Assay: Inhibition of yeast G6PD
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: LITALOXXZWFTOC-QKBRSHRXSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 285.43, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: ANUABCOACWDBIY-YCRREMRBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 283.33, ALogP 3.06, HBA 4, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: IXYHLIIXLGOBCH-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Cc2cccc3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: LRGZWDARPJAFMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.55, ALogP 3.72, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C(O)Cc1cccc2c(=O)c([N+](=O)[O-])c(-c3ccccc3[N+](=O)[O-])oc12
InChIKey: QZDDFQLIQRYMBV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory concentration of compound towards cell surface aminopeptidase N (APN/CD13)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.27, ALogP 2.9, HBA 7, HBD 1, PSA 153.79, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIKey: RNNLSPMQBZAALE-RSGUCCNWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 472.43, ALogP 4.19, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): Cc1ccccc1N(Cc1cccc(C(F)(F)F)c1)CC(O)C(F)(F)F
InChIKey: PVHFDXXMOKWIHQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.33, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Cc2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIKey: WIGWGCWARGBQCH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 431.58, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: HPZHSYBCGLDRCT-DHIUTWEWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O=C(CCCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: DGDSZKSHJGFASX-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.47, ALogP 4.77, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CN(C)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: NKFXJPZLZAATIU-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 283.33, ALogP 3.06, HBA 4, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: SSOWWRZHHOATBM-KRXBUXKQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PNKQYVNKYVDKMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 416.49, ALogP 5.37, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cccc2C)cc1
InChIKey: VRGXOXPEPQLCSM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 376.54, ALogP 4.97, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC1(C)SCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UOSSMWCZZLPGFI-JRVZRWKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 617.77, ALogP 1.88, HBA 7, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CC1(C)OCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KFYZLWKPGNVHJO-JRVZRWKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 601.7, ALogP 1.17, HBA 7, HBD 5, PSA 177.08, QED 0.21
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1COCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ORMSJQUHXUMXHG-MTIUMXNOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 573.65, ALogP 0.39, HBA 7, HBD 5, PSA 177.08, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc3ccccc23)cc1
InChIKey: CPHAHFDIIAGWSH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 398.55, ALogP 5.51, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)cc2)cc1
InChIKey: HTVVGBNPROJDLV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 382.94, ALogP 5.01, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: RMBNUUQDVHFRTK-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: HHKVOYUYPYZFHJ-SOFGYWHQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 351000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CCCCCCCCCCCCc1cc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)on1
InChIKey: UHYMJXLLIFFCJR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 530.8, ALogP 10.16, HBA 3, HBD 1, PSA 55.13, QED 0.18
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: OCLFNCNUYRWKPS-NZRVNVCISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 598.16, ALogP 4.99, HBA 6, HBD 1, PSA 100.04, QED 0.26
Compound (SMILES): O[C@@H](CN1CCC2(CCc3ccccc32)CC1)c1cccc(Br)c1
InChIKey: DXHPZDGAIGSHFQ-FQEVSTJZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.33, ALogP 4.46, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O[C@H](Cc1ccc(Br)cc1)CN1CCC2(CCc3ccccc32)CC1
InChIKey: HCSIFMJMQWPSRN-HXUWFJFHSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.36, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: BBYBEVWKNIHAKF-WHBJEBMZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 664.85, ALogP 1.86, HBA 6, HBD 2, PSA 139.44, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: HUSOEKZRXWYYDV-RSGUCCNWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZIAICQQANCNQNU-JLHYYAGUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 411.52, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: QUWNCOXZYVRIJF-IERUDJENSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 393.53, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: SFJPQQAKXJGNOP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.03, ALogP 4.9, HBA 5, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: UCVFOYIRJYVIDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.52, ALogP 3.13, HBA 6, HBD 1, PSA 75.02, QED 0.43
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CSCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BQZWGQLQEYSNLS-MTIUMXNOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 589.72, ALogP 1.1, HBA 7, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc[n+]([O-])c1
InChIKey: RZPYZQQWTKIEQB-ZXKDJJQISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501, ALogP 4.18, HBA 4, HBD 2, PSA 110.41, QED 0.23
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: FZZMVSWCYIOLSW-ZXKDJJQISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 448.95, ALogP 5.39, HBA 3, HBD 2, PSA 79.29, QED 0.41
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-RXVVDRJESA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q11203
Assay: Inhibition of ST3N (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C1COCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZURPUXZFLMGRAQ-FDWBJODVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 523.59, ALogP -0.35, HBA 7, HBD 4, PSA 168.29, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: XWTFLDJHWKPIDX-XBXARRHUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: PQYKZTSUHGGIBP-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(O)c1
InChIKey: WZCFLOPLJCNJKN-GQCTYLIASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: XTKDAFGWCDAMPY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc3ccccc3c1)CC2
InChIKey: LDJTXQYJKDLGCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 370.5, ALogP 5.16, HBA 3, HBD 0, PSA 17.4, QED 0.45
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1cccc3ccccc13)CC2
InChIKey: IJGKULPBSUOGBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.5, ALogP 5.16, HBA 3, HBD 0, PSA 17.4, QED 0.45
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(N)cc1)CC2
InChIKey: QEOFCXKCKVVHLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.45, ALogP 3.59, HBA 4, HBD 1, PSA 43.42, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: BIHVYLXXSXHZID-ALQBPHJJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 766.94, ALogP 2.15, HBA 7, HBD 4, PSA 176.91, QED 0.27
Compound (SMILES): CCCCN(CC(=O)O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: NYKWQOQMCWKKTC-CVDCTZTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 574.7, ALogP 1.31, HBA 6, HBD 5, PSA 185.99, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)CCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: LCCWMVVEPXAGPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 395.55, ALogP 3.35, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2coc3ccccc3c2=O)CC1.O=C(O)C(=O)O
InChIKey: RHYVDKFQIKMMKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.52, ALogP 3.13, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)c(Cl)c2)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: PRUSBXSQROGXKV-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: XPKURONBKQLLCO-NNEDNOOKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 780.97, ALogP 1.98, HBA 7, HBD 4, PSA 167.26, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]ccc2-c2ccc(F)cc2)cc1
InChIKey: RKXPJRNZVATIAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 12670 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.37, ALogP 3.89, HBA 2, HBD 1, PSA 49.93, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C1CSCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QQZPILBERQPLAU-FDWBJODVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 539.66, ALogP 0.37, HBA 7, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): CC1(C)SCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BTJYLQHHMOJNBP-UYRQCKRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 567.71, ALogP 1.15, HBA 7, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCCc4ccccc43)CC1)[C@H](O)C2
InChIKey: TVMYQBSAKPQDBA-JNKRKRSOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.62, ALogP 3.87, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCCc4ccccc43)CC1)[C@@H](O)C2
InChIKey: TVMYQBSAKPQDBA-QYNLNAJJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.62, ALogP 3.87, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): COc1ccc(OCCCN2CCc3c(c4ccccc4n3C)C2)cc1
InChIKey: RZKWGELIDXAZFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.46, ALogP 4.01, HBA 4, HBD 0, PSA 26.63, QED 0.63
Compound (SMILES): CCCCCCCCCCCCc1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)o1
InChIKey: NJRUBTKSRGNMQD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.79, ALogP 9.55, HBA 4, HBD 1, PSA 68.02, QED 0.18
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZATUMBDJTUZBMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.83, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCCCCCCCCCCc1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)o1
InChIKey: UCQQLMCMDBWDNK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 537.7, ALogP 7.33, HBA 7, HBD 1, PSA 95.71, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CC2c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: JQGQNHSLCANFGS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 407.56, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1.O=C(O)C(=O)O
InChIKey: VLNQYVLKJNYJKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.06, ALogP 4.88, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO-K1 cell membranes expressing human dopamine receptor D2
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO-K1 cell membranes expressing human dopamine receptor D2
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79