lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc2c(c1)CNCC2
InChIKey: OYODEQFZAJVROF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 212.09, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CN1C2CCC1[C@H](C(=O)C(F)(F)F)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BZEWSQBMUDXXBU-FKZOYECMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]mazindol from dopamine transporter
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.76, ALogP 4.04, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN1C2CCC1[C@H](C(O)C(F)(F)F)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FSULAQVXMVICFX-DMRFDLNASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]mazindol from dopamine transporter
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.78, ALogP 3.83, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CN1C2CCC1[C@@H]([C@@H](O)C(F)(F)F)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FSULAQVXMVICFX-FJGURNMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]mazindol from dopamine transporter
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 333.78, ALogP 3.83, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QFMFYDYACBTMIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 1.67, HBA 6, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCC2CCCc3c(OC)cccc32)CC1
InChIKey: FKAHRAYTSLFRRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C2CCCc3cccc(OC)c32)CC1
InChIKey: FQRDAWJJGHRRCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata synaptic membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.58, ALogP 3.45, HBA 5, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: HGOXUQUWFDSTAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata synaptic membranes
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.56, ALogP 3.41, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-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 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
InChIKey: BIIVYFLTOXDAOV-TYJDENFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): c1cc2c(c(N3CCNCC3)c1)OCCO2
InChIKey: WVLHGCRWEHCIOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 220.27, ALogP 0.87, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: UWPBQLKEHGGKKD-GZTJUZNOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
InChIKey: DEQLGSOHGTZKFB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2
InChIKey: CQRVSNCDRSTFOM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 347.46, ALogP 2.58, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C3CCc4cccc(Cl)c4C3)CC2)C1=O)c1ccccc1
InChIKey: XDBSOVFDSPYHQJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.07, ALogP 5.22, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: HNOKHIURIJOQKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 237.31, ALogP 2.76, HBA 2, HBD 1, PSA 42.82, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KGYMINZNPVBXCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 243.27, ALogP 2.45, HBA 3, HBD 2, PSA 70.96, QED 0.63
Compound (SMILES): c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
InChIKey: HGKAMARNFGKMLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 309.41, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): COc1cccc(C(=O)CCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: ZWHFVXLGTWFJQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata synaptic membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 382.5, ALogP 3.88, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): O=C1N(CCO)CN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2
InChIKey: WYIKDGQRKDCMOA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 439.99, ALogP 3.33, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): O=C1N(Cc2ccccc2)CN(c2ccccc2)C12CCN(C1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: RZYITGJRSITIGE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.5, ALogP 6.19, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): COc1cccc(C(=O)CCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XGXUWJSIDSMGFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata synaptic membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.48, ALogP 3.49, HBA 5, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: OPHRUEOXIZROLM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 422.48, ALogP 3.28, HBA 6, HBD 0, PSA 60.98, QED 0.65
Compound (SMILES): COc1ccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)cc1
InChIKey: MLKDONXIFXRJQV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.53, ALogP 3.01, HBA 7, HBD 0, PSA 70.21, QED 0.64
Compound (SMILES): CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: ZDRFDHHANOYUTE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.32, ALogP -0.84, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: UPXJKNQVKALXKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity was measured at the cloned human Dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 347.46, ALogP 3.81, HBA 4, HBD 0, PSA 20.64, QED 0.7
Compound (SMILES): CN(C)CCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: RMMYVKPVLLBYDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(OS(=O)(=O)C(F)(F)F)cccc2OS(=O)(=O)C(F)(F)F)c1-3
InChIKey: PNFSZBQKXYOEES-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 607.55, ALogP 5.56, HBA 7, HBD 0, PSA 89.98, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2ccncc2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: UPLOQONPZIFQRI-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 467.57, ALogP 5.74, HBA 4, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor mu 1
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: IUENQRYBZHHPBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 212.3, ALogP 2.89, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CN[C@H](CS)CCC(=O)O
InChIKey: ZIGWTPVREAUSPY-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 163.24, ALogP 0.37, HBA 3, HBD 3, PSA 49.33, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2ncc[nH]2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: WKLYKVGIWYWSHH-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.55, ALogP 5.07, HBA 4, HBD 4, PSA 107.11, QED 0.28
Compound (SMILES): N[C@@H](CS)CCC(=O)O
InChIKey: AOIHJKREJFPKDL-SCSAIBSYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 149.22, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.5
Compound (SMILES): N[C@H](CS)CCC(=O)O
InChIKey: AOIHJKREJFPKDL-BYPYZUCNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.5
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: GRGCFVNQPFBNIA-JAMMHHFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 4.12, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: CCSCYJFJDDPPKK-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.48, ALogP 5.12, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: IABCSXAJRAMENM-PWUWZPNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to displace [3H]-Mazindol from dopamine receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 261.8, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): C=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC=C)c1=O
InChIKey: PKXGLVDAOOCYSL-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki > 1930 nM (pChEMBL 5.714000225067139)
Descriptors: MW 438.48, ALogP 2.46, HBA 9, HBD 0, PSA 89.51, QED 0.48
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C)c2C1
InChIKey: LHGMAZXBORAQSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 245.41, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCc2cccc(CO)c2C1
InChIKey: CLSQJKUQFIXCRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.41, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: JQKFCNUCPHRFHS-KZRDDEGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity against delta2 opioid receptor using [3H]DSLET as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: ZUVCBMUGYDVTKR-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 414.46, ALogP 2.13, HBA 9, HBD 0, PSA 89.51, QED 0.59
Compound (SMILES): NC(CS)CC1CCC(C(=O)O)CC1
InChIKey: RLDUDDHTMXECQI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 217.33, ALogP 1.52, HBA 3, HBD 3, PSA 63.32, QED 0.63
Compound (SMILES): NC(CS)c1cccc(C(=O)O)c1
InChIKey: XXFXAJCNQGKIDX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 197.26, ALogP 1.31, HBA 3, HBD 3, PSA 63.32, QED 0.64
Compound (SMILES): NC(CC(=O)NO)Cc1ccccc1
InChIKey: KCSLYCLCRVWUOZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory potency against aminopeptidase N (APN)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 194.23, ALogP 0.45, HBA 3, HBD 3, PSA 75.35, QED 0.48
Compound (SMILES): CCC1(CC)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: CZKZCZAZGXEUOT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 324.35, ALogP 4.83, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CC1(C)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: MRXWVIQNUDAZDD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.29, ALogP 4.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCCC3c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZTMLPPUXYPZSFW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.33, ALogP 6.94, HBA 3, HBD 2, PSA 45.15, QED 0.37
Compound (SMILES): Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: APEZAWGOFKUHCA-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 350.47, ALogP 5.29, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): OC(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): CC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: JTJFHBTZULUOQN-PWUWZPNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]mazindol from dopamine transporter
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 263.81, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12
InChIKey: XVWPFYDMUFBHBF-CLOONOSVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.65, ALogP 4.49, HBA 6, HBD 4, PSA 93.45, QED 0.25
Compound (SMILES): NC(CS)Cc1cccc(C(=O)O)c1
InChIKey: DVXKPHBACCWBAL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 211.29, ALogP 1.18, HBA 3, HBD 3, PSA 63.32, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
InChIKey: WSYVCAZLQKSAFH-LGTSYYJHSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.45, ALogP 3.39, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: UAZUOYAUJDOLHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 266.82, ALogP 3.65, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIKey: JNAHSSCHKKAPHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-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 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: UCEMKOZZXFXATD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against PR (progesterone receptor)
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 300.41, ALogP 4.47, HBA 4, HBD 1, PSA 45.38, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: WBCLDSQCYODIIE-FYXKBQMPSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 562.98, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: UHFICAKXFHFOCN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1ccc(CCNCC2CCc3ccccc3C2)cc1
InChIKey: NJWKVUCAVMYELV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.43, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OMTBQCJYPXKIRM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 488.43, ALogP 7.18, HBA 2, HBD 1, PSA 41.99, QED 0.31
Compound (SMILES): CCC(CO)NCCNC(CC)CO
InChIKey: AEUTYOVWOVBAKS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Compound was tested for its ability to displace vasopressin from human Vasopressin V1a receptor
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.59, ALogP 3.85, HBA 6, HBD 0, PSA 88.62, QED 0.61
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1cc2c(cc1-c1cccc(-c3ccc(C(=O)O)cc3)n1)C(C)(C)CCC2(C)C
InChIKey: ACSZYKRTELLCHB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid gamma receptor
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.53, ALogP 6.77, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CN1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: NKSLZFJLSABSEY-NSCUHMNNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 548.56, ALogP 4.08, HBA 6, HBD 4, PSA 140.18, QED 0.26
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)c1
InChIKey: DROPCIKBXHBPQC-OWOJBTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 592.57, ALogP 3.53, HBA 7, HBD 5, PSA 177.48, QED 0.18
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: CKMZSMXCKBCJMY-NSCUHMNNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 576.57, ALogP 4, HBA 6, HBD 4, PSA 157.25, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC1CCN(C)CC1
InChIKey: CGRPEMVYTZGPEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(nc(C(C)C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1
InChIKey: WEDXGJRTVPRDEG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.63, ALogP 5.39, HBA 7, HBD 3, PSA 147.15, QED 0.13
Compound (SMILES): CCc1nc2c(N(C)C)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: YKLCRAZHXKMIBV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 511.67, ALogP 4.99, HBA 6, HBD 3, PSA 107.25, QED 0.24
Compound (SMILES): O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
InChIKey: JXZZEXZZKAWDSP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: MVCLSAMNMAWXFQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.28, ALogP 3.45, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: SWIHGAFGYUTAOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.8, ALogP 4.2, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: WPCUQWCGLJALCN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 410.49, ALogP 4.55, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KIWKXIDEBINNAK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 493.35, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JHOVCAXRUUWNJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 400.86, ALogP 2.95, HBA 5, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)ccc21
InChIKey: RDZLKLMLMNESPG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing retinoic acid gamma receptor
Measurement: AC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 384.52, ALogP 7.07, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SZTNZABXFFPBMM-PKUSAGTQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 622.77, ALogP 6.82, HBA 7, HBD 2, PSA 117.3, QED 0.1
Compound (SMILES): COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OC/C=C/CN1CCCC1
InChIKey: DIZVEEIWWJAIEW-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 433.49, ALogP 4.42, HBA 7, HBD 1, PSA 83.3, QED 0.53
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OCC(F)(F)F)c2)CC1
InChIKey: VGSQHYIAUDIJTE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human Vasopressin V1a receptor by using functional assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 589.61, ALogP 4.71, HBA 6, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2[N+](=O)[O-])CC1
InChIKey: YNYVXZDENRCRMJ-ZDIRTLHWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.52, ALogP 3.84, HBA 6, HBD 4, PSA 141.36, QED 0.21
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C(C)=C/c3cccc(C(=N)N)c3)cc2[N+](=O)[O-])CC1
InChIKey: QSDWNTLRSZADID-YUGVOMFCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.54, ALogP 4.23, HBA 6, HBD 4, PSA 141.36, QED 0.21
Compound (SMILES): CN1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: RUYKLYHEIHLGDA-NSCUHMNNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.49, ALogP 4.29, HBA 5, HBD 4, PSA 94.6, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIKey: VEOIWTSZBRXBQG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.94, ALogP 5.29, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: PBESGEKOQIKSKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.33, ALogP 4.8, HBA 6, HBD 2, PSA 68.3, QED 0.53
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cc(N)ccc1OC
InChIKey: BZFKMFXKXIVGFZ-BUUKXYNASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.58, ALogP 4.74, HBA 6, HBD 2, PSA 89.39, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: CRUGEYOXRXIBLR-NSCUHMNNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 512.55, ALogP 3.62, HBA 6, HBD 4, PSA 128.74, QED 0.32
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2)CC1
InChIKey: LQGGRNZLSKPEHI-GIMFDSGOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.52, ALogP 3.94, HBA 4, HBD 4, PSA 98.22, QED 0.42
Compound (SMILES): C=CCc1cc(CCC(=O)OCC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: FBPJEWKDFUWVKV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.49, ALogP 2.72, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding constant for BTK kinase domain
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3436 nM (pChEMBL 5.460000038146973)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1ccc(N)cc1
InChIKey: GADRBFBQHSQFMY-ZCVNEZMMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cc(N)ccc1O
InChIKey: CHFMVKWHQQCVHZ-YNSYCDMWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 433.56, ALogP 4.44, HBA 6, HBD 3, PSA 100.39, QED 0.23
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C(C)=C/c1cccc(N)c1
InChIKey: MAGOMFOPKFSHPL-HLFXFWDMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 431.58, ALogP 5.12, HBA 5, HBD 2, PSA 80.16, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: ZZMFJJDBKSYGRM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity was tested on cloned rat Alpha-1D adrenergic receptor
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.58, ALogP 3.09, HBA 9, HBD 1, PSA 112.27, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCc1nc2c(N)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: MGSRMRUPRLHNCT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.62, ALogP 4.51, HBA 6, HBD 4, PSA 130.03, QED 0.18
Compound (SMILES): Cc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@H](NC(=O)C(C)(C)C)CN1C
InChIKey: ZNMWUMGOSWLWOH-HDUJFRAXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 339.48, ALogP 3.35, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: YBTGTVGEKMZEQX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.28, ALogP 3.95, HBA 8, HBD 1, PSA 86.98, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](C)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VDUMTSIKQQNNNR-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory concentration against R120A mutant murine Prostaglandin G/H synthase 2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cccc(N)c1
InChIKey: HBSLGUNANPXFOE-GDQKNDLDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1cccc(-c2cccc(C(=N)N)c2)c1
InChIKey: ZKBVWSCAGDYYEK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: DUCNHKDCVVSJLG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 511.62, ALogP 4.72, HBA 6, HBD 1, PSA 75.02, QED 0.35
Compound (SMILES): CCC1=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC
InChIKey: IJMJOPSALFMSMQ-MHAUTQJVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 636.79, ALogP 7.21, HBA 7, HBD 2, PSA 117.3, QED 0.09
Compound (SMILES): CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)/C(=C(\O)OC)C(C)=N1
InChIKey: KWEAVTKRDHFTIH-WIKZRCHHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 622.77, ALogP 6.82, HBA 7, HBD 2, PSA 117.3, QED 0.1
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NCc3ccc4ccc(C(=N)N)cc4c3)cc2[N+](=O)[O-])CC1
InChIKey: XHHBEHJUWLOOPY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.54, ALogP 4.48, HBA 6, HBD 4, PSA 141.36, QED 0.18
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O
InChIKey: KQODZTRNTZVLSI-MVZZTEKNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human melanocortin receptor (hMC1R) using NDP-MSH as radioligand
Measurement: IC50 = 5815 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1023.64
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YMSCVVXGMWMEMM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 607.76, ALogP 5.16, HBA 6, HBD 3, PSA 116.61, QED 0.17
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1ccc(N)cc1
InChIKey: RAFZNDXUINWIKS-ZCVNEZMMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(NC/C=C/c2cccc(C(=N)N)c2)ccc1OC1CCN(C(C)=N)CC1
InChIKey: PZVTYTRORJEOPM-WJFIXVFMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.58, ALogP 4.11, HBA 6, HBD 4, PSA 124.52, QED 0.25
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(=N)N)c4)c3)cc2[N+](=O)[O-])CC1
InChIKey: XZUDLMLPCQEKES-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.58, ALogP 5, HBA 6, HBD 4, PSA 141.36, QED 0.15
Compound (SMILES): CCc1nc2c(N(CC(=O)O)CC(=O)O)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: JPYVARSPHAMEHS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 599.69, ALogP 3.9, HBA 8, HBD 5, PSA 181.85, QED 0.13
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: PBXNNDFKPQPJBB-VJLHXPKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 526.58, ALogP 3.45, HBA 9, HBD 2, PSA 124.66, QED 0.62
Compound (SMILES): Fc1cc(F)cc(Cn2cc[nH]c2=S)c1
InChIKey: WPMVQUHUCQAOBU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 226.25, ALogP 2.87, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OHDPAT from human 5HT1A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71