lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCO)C1
InChIKey: ZSNOBCQCTZOWGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at human M2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.48, ALogP 0.68, HBA 9, HBD 1, PSA 86.17, QED 0.51
Compound (SMILES): COc1nsc(OCCOCCOCCOCCOc2nsnc2C2C=CCCN2C)n1
InChIKey: PUNXWODWMDLZDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human M5 receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.6, ALogP 1.84, HBA 13, HBD 0, PSA 110.18, QED 0.26
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human wild type CB1R expressed in CHO cells
Measurement: IC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ccccc12
InChIKey: NHBIWLQQJPSMNP-CABCVRRESA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 307.31, ALogP 1.61, HBA 4, HBD 1, PSA 84.64, QED 0.81
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR in DPX2 cells after 24 hrs by microplate reader relative to control
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: XDAOLTSRNUSPPH-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.49, ALogP 4.97, HBA 9, HBD 0, PSA 101.12, QED 0.3
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C subunit
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIKey: IRSCQMHQWWYFCW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 255.23, ALogP -1.97, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12
InChIKey: VRZVKIJRJRBQJT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.45, ALogP 4.03, HBA 6, HBD 2, PSA 101.66, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: GIBZLWRPPUSMTC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.43, ALogP 4.24, HBA 6, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ANUHLKPVOXDYSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against Abl kinase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 552.46, ALogP 6.18, HBA 8, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibitory activity against rat 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OLIIUAHHAZEXEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of His6-tagged ROCK2 (2 to 543 residues) (unknown origin) using peptide as substrate incubated for 15 mins in presence of ATP by immunoblotting analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-AZXBVUDKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibitory activity against rat 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): O=C(CN1CC[C@H](C(F)(F)F)C1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YCPHGDKLMMKHEC-FRWGEJJCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibitory activity against rat 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 1.93, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C
InChIKey: BVCMDMYFMGSYTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.77, ALogP 4.58, HBA 3, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIKey: VMEGFMNVSYVVOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.45, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC(Oc2ccccc2F)C1
InChIKey: XNSQYEZFDGACIR-CXAITDPASA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibitory activity against rat 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.48, ALogP 2.33, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3
InChIKey: BPEXEDGEGUHCBA-WDOFSTQFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibitory activity against rat 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 2.26, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): CC(C)(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DLVMQSXQUZPAKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Clc1ccc(C(CC2CCCC2)C2CCCCN2)cc1
InChIKey: IHBJHYKTBCSULK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 291.87, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(CC2CCCCC2)C2CCCCN2)cc1
InChIKey: ZTZXXNVAKZPHBL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.89, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COc1cccc(C(CC(C)C)C2CCCCN2)c1
InChIKey: ZBCBLJHLBKPDBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)CC(c1ccc(C(C)C)cc1)C1CCCCN1
InChIKey: OYPZJIHQZRPSNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DJLLHNLJLSEKHJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: BMRJUXFHOOHDBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 223.75, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)C2CCCCN2)cc1
InChIKey: SOCRIYWOGGANHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 299.85, ALogP 4.81, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C(CCc2ccccc2)C2CCCCN2)cc1
InChIKey: QUVNADBNAUIISW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.87, ALogP 5.2, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(CCCc2ccccc2)C2CCCCN2)cc1
InChIKey: FZAYBHQQLZFDLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.9, ALogP 5.59, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCC(CC)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ISSWMAXVWUPHQN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(C2CCCC2)C2CCCCN2)cc1
InChIKey: ZHNMSSREJSABQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 277.84, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)CC(c1cccc(Cl)c1)C1CCCCN1
InChIKey: BRQZSYKMAXVFLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: CJUVIUZOUUBMJB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 237.77, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: OICPVJMMZDEJMO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 251.8, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: SSUIQPFKMQJHGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.8, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ZYPXTTXHMBCKFT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 265.83, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: MXBQNIQYUCTYND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 300.27, ALogP 5.27, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1C
InChIKey: FRKGVKAPAMAQSO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.3, ALogP 5.61, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(C(CC(C)C)C2CCCCN2)cc1
InChIKey: HWQHDSKQNMHWMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: JUKMAYKVHWKRKY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: USGRALLMTYXJMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 286.25, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: CCEQAXVCJWOVQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 300.27, ALogP 5.41, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: UWHKVOABKKOHHU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: PAZWPXLTYQROKI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 279.86, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: XANSRGJYZPYJFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-YAMJKISESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-KKSWQRHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-RXFVQNAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-QOIWPSRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-LDRAPDDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-KDWYPSCJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1032.17
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2
InChIKey: DHCOPPHTVOXDKU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of adenosine A3 receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 339.47, ALogP 4.1, HBA 6, HBD 0, PSA 48.53, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-RXFVQNAMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Activity at human CCK2 receptor expressed in HEK293 cells assessed as level of [3H]inositol produced relative to control
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-AYMWOJQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1032.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: VHURVYZHODPCCB-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43219
Assay: Binding affinity to GIPR in rat liver membrane
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 566.49, ALogP 7.39, HBA 3, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): N[C@@]1(C(=O)O)C[S+]([O-])[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: PYCDNJSXQRXRFH-BPOMBSSQSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGluR3 assessed as effect on cAMP production in RGT cells
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 219.22, ALogP -1.77, HBA 4, HBD 3, PSA 123.68, QED 0.47
Compound (SMILES): CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-XPUUQOCRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.52, ALogP 0.09, HBA 7, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KJADKKWYZYXHBB-XBWDGYHZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: GGYBWFRTPPVUAZ-HOTGVXAUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.44, ALogP 0.6, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: SCOVLRMEIYKGOU-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.44, ALogP 1.57, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: MITLEGOYVUMBJH-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 357.45, ALogP 1.66, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: HTUPONJUVMCVCW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: KQNYTTDHCMFOME-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.68, ALogP 5.87, HBA 6, HBD 1, PSA 78.01, QED 0.3
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: ZCDHAHOTIYZFKF-HOTGVXAUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.41, ALogP 1.18, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): C[C@H]1CN2CCN(C(=O)c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: CJMYGZTZUKJGEF-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWHIDELHAOMALD-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.51, ALogP 3.88, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-QYAKYFNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(C)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: KFASSAPEPBYWOW-RMVZNSSTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity assessed as inhibition of BW373U86-stimulated [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: FNOMTMVRTBHRET-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 441.36, ALogP 5.19, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): BrCC(Br)C1CCC(Br)C(Br)C1
InChIKey: PQRRSJBLKOPVJV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.8, ALogP 4.47, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-nitrophenol as substrate treated for 96 hrs followed by substrate addition by spectrophotometric method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Nc1nc2[nH]cnc2c(=O)[nH]1
InChIKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for inhibition of purine nucleoside phosphorylase using human erythro lysate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 151.13, ALogP -0.77, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): Nc1nc(O)c2[nH]nnc2n1
InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 152.12, ALogP -0.96, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIKey: MYFOCPUZNAPZSE-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 425.49, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: PGDYOGMNQCUWMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.66, ALogP 1.64, HBA 14, HBD 0, PSA 119.41, QED 0.25
Compound (SMILES): COc1nsnc1OCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: IMKYINSUEJXTJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.5, ALogP 1.59, HBA 11, HBD 0, PSA 91.72, QED 0.55
Compound (SMILES): COc1nsnc1OCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: DMFXETUOWLUQID-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.55, ALogP 1.61, HBA 12, HBD 0, PSA 100.95, QED 0.42
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCO)C1
InChIKey: ZSNOBCQCTZOWGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.48, ALogP 0.68, HBA 9, HBD 1, PSA 86.17, QED 0.51
Compound (SMILES): COc1nsc(OCCOCCOCCOCCOc2nsnc2C2C=CCCN2C)n1
InChIKey: PUNXWODWMDLZDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at human M2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.6, ALogP 1.84, HBA 13, HBD 0, PSA 110.18, QED 0.26
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation counting
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: XDAOLTSRNUSPPH-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.49, ALogP 4.97, HBA 9, HBD 0, PSA 101.12, QED 0.3
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIKey: IRSCQMHQWWYFCW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.23, ALogP -1.97, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12
InChIKey: VRZVKIJRJRBQJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human recombinant androgen receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.45, ALogP 4.03, HBA 6, HBD 2, PSA 101.66, QED 0.58
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ANUHLKPVOXDYSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Antiproliferative activity against Lck-transformed rat fibroblast cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.46, ALogP 6.18, HBA 8, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of casein kinase 1
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OLIIUAHHAZEXEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-AZXBVUDKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-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 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C
InChIKey: BVCMDMYFMGSYTP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.77, ALogP 4.58, HBA 3, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CC(C)(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DLVMQSXQUZPAKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Clc1ccc(C(CC2CCCC2)C2CCCCN2)cc1
InChIKey: IHBJHYKTBCSULK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 291.87, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(CC2CCCCC2)C2CCCCN2)cc1
InChIKey: ZTZXXNVAKZPHBL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 305.89, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COc1cccc(C(CC(C)C)C2CCCCN2)c1
InChIKey: ZBCBLJHLBKPDBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87