lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cccc3c2c1C(CNC(C)=O)CC3
InChIKey: CKDRYPAKQOQDCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1cccs1)C2.[Na+]
InChIKey: CUDFYYPAVFJLNW-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.45, ALogP 2.07, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc3ccccc3c1)C2.[Na+]
InChIKey: PCNWIAORZRRLPQ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 395.48, ALogP 3.16, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1
InChIKey: JUJPKFNFCWJBCX-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presence of [3H]methylated calf thymus DNA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.18, ALogP 2.34, HBA 6, HBD 2, PSA 89.71, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
InChIKey: KARSQFDNXAMHMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.5, ALogP 2.43, HBA 4, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2CSC(C)(C)C2=O)CC1
InChIKey: XTVSAOCUGHTFMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.56, ALogP 3.21, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CCCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: VLSUVGDMNOEOLO-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 407.92, ALogP 3.44, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)O2.[Na+]
InChIKey: KMKSMTRLTZEJQK-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.84, ALogP 2.25, HBA 4, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): COc1ccc2cccc3c2c1C(CCNC(C)=O)C3
InChIKey: WGZSPGSXLCATST-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccccc1)c1cncnc1
InChIKey: MAMGSMDPBKTNTA-JZJYNLBNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIKey: QSNJCJGBMAHIQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.53, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCCC2=O
InChIKey: BHVLZDJJLSBOHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 270.37, ALogP 3.17, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCCCCS(=O)(=O)NCC1Cc2ccc(CC(=O)[O-])cc2C1.[Na+]
InChIKey: IMCLYGLVOGUNQN-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.46, ALogP 2.14, HBA 3, HBD 2, PSA 83.47, QED 0.68
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)C1CCCCC1)C2.[Na+]
InChIKey: RWZSPHQCQNVVDO-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.47, ALogP 2.28, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): COc1cccc2c1CCC1(CN=CN1)C2
InChIKey: YTCVRHOTCDVIGI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 216.28, ALogP 1.55, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C
InChIKey: KTMGUHOUDWBEQT-PCMUPDFDSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 1 NS4B assessed as inhibition constant
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 774.87, ALogP -0.12, HBA 10, HBD 7, PSA 266.71, QED 0.08
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)c1cccc3ccccc13)C2.[Na+]
InChIKey: SELKHOGQDWWPNX-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 395.48, ALogP 3.16, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): O=C([O-])CCCCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: QAHONMLYLBARTB-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 421.95, ALogP 3.83, HBA 3, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2CSCC2=O)CC1
InChIKey: TZUNRCMCHCTVRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.5, ALogP 2.43, HBA 4, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)ccc3cccc1c23
InChIKey: XXKKFOXRLNKBFZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cnccn1
InChIKey: KNSWOXORMWQLOT-XQNSMLJCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human gel-filtered platelets incubated with [14C]arachidonic acid
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCC/C2=N/OC
InChIKey: ZCFWTKKNQLHEQX-ZROIWOOFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 299.42, ALogP 3.33, HBA 6, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCCC2O
InChIKey: RBCWUWDOOSYVAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 272.39, ALogP 3.02, HBA 5, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: VLSWNCNHLJXEJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 301.5, ALogP 5.84, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(CNS(=O)(=O)Cc1ccccc1)C2.[Na+]
InChIKey: KEUJCRZAXZFLPV-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 antagonistic activity on U-46619 (0.1 uM) induced contraction of rat aorta
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.45, ALogP 2.15, HBA 3, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCC1(CN=CN1)C2
InChIKey: YSSOIVRDCKNHKM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 216.28, ALogP 1.55, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CC1(CC2)CN=CN1
InChIKey: PCMFDIVLXLOWGP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 216.28, ALogP 1.55, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): Nc1nc(N[C@@H]2CCC[C@H]2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PXPWOYNKXVZDHY-SMKPNTNISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor.
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 366.38, ALogP -1.65, HBA 11, HBD 6, PSA 171.8, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FERNSXAXPLJRJD-QTQZEZTPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Agonistic activity against Adenosine A2A receptor on rat striatal membranes
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 407.43, ALogP 1.2, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: MKIPKEANVGLYQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.46, ALogP 4.08, HBA 3, HBD 1, PSA 56.41, QED 0.65
Compound (SMILES): Cc1cccc2c(C3=CCN(CCCCCN4C(=O)c5ccccc5C4=O)CC3)c[nH]c12
InChIKey: RUNHZSVFEKDKRE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 427.55, ALogP 5.03, HBA 3, HBD 1, PSA 56.41, QED 0.42
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(CCc3ccc(Cl)cc3)c2OC)C1
InChIKey: NWSXNSLKBWYNLE-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.01, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: GYPZKPCPQHCARI-VWNXMTODSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.53, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: MBMKBYGCQNWXCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 413.52, ALogP 4.72, HBA 3, HBD 1, PSA 56.41, QED 0.45
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIKey: PHZXUKHBCDQECD-PVINZEOUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: VURPIGYSDZFRHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.51, ALogP 4.86, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccccc5)cc4)c3Cl)c2n1
InChIKey: FCQLMFHZIIBJMD-XSFVSMFZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 653.57, ALogP 7.47, HBA 5, HBD 2, PSA 100.63, QED 0.15
Compound (SMILES): CCOC(=O)CSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: XCOXOTJHYIPVBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.44, ALogP 3.1, HBA 7, HBD 0, PSA 69.67, QED 0.58
Compound (SMILES): CCCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: HCROBYJGELKPTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 312.46, ALogP 4.34, HBA 5, HBD 0, PSA 43.37, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
InChIKey: XCKWRUGRUFVXGC-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 592.48, ALogP 5.57, HBA 6, HBD 2, PSA 113.52, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1C
InChIKey: UHTNKHARCXSTEU-IRLDBZIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccco2)cc(C(C)C)c1OCC(F)F
InChIKey: IIGXFBSZCFYBHM-JCBBLABWSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]ATRA from RAR gamma receptor in CV-1 cells; Not tested
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.46, ALogP 6.7, HBA 3, HBD 1, PSA 59.67, QED 0.36
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
InChIKey: DVYKPLHNGRWMAH-JCBBLABWSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 432.53, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): Cc1cccc(C)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: SKPQWJYRAXPOCN-IRLDBZIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1
InChIKey: CVZBWJAXPTZWBP-IRLDBZIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.48, ALogP 4.28, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: RMHYEVXCHZYYBT-WEMQTCASSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 456.52, ALogP 7.51, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): O=C(CCCN1CCC(CCc2c[nH]c3ccccc23)CC1)c1ccc(F)cc1
InChIKey: DLNHKFQPIHQHPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.52, ALogP 5.61, HBA 2, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIKey: OSOFHOJXMMUQCJ-CAMMJAKZSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 542.56, ALogP 2.07, HBA 6, HBD 3, PSA 133.91, QED 0.41
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CCc3ccc(Cl)cc3)ccc2C1
InChIKey: XJCNAPNYTSUCIR-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.98, ALogP 6.1, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CCCN(CCC)C1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1
InChIKey: HUXFXXWYIRBVJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.6, ALogP 4.65, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CN(C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C)c1ccccc1
InChIKey: JETPGMSWLKMQAI-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte acetylcholinesterase.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.45, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CCCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: ITYAECDCSRCTFW-VPQGWKRMSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 402.55, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: KAOGXHSPGLGKAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 259.42, ALogP 4.67, HBA 2, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CCc3ccc(/C(C)=N\O)cc3)ccc2C1
InChIKey: GFAFSCXGLIXHFV-QJAFFKISSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 392.59, ALogP 5.65, HBA 3, HBD 1, PSA 35.83, QED 0.34
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CCc3ccc(C(C)=O)cc3)ccc2C1
InChIKey: RHNRGRRBWOZBRT-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.57, ALogP 5.65, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(CCc3ccc(Cl)cc3)ccc2C1
InChIKey: XJCNAPNYTSUCIR-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.98, ALogP 6.1, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: XADPPDMHSMASPD-DHIUTWEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.59, ALogP 2.61, HBA 5, HBD 4, PSA 126.31, QED 0.32
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(=O)OC)C(C)C
InChIKey: LMBCPECAZNCURR-XSWJXKHESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for rate of substrate hydrolysis in the presence of human neutrophil elastase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.56, ALogP -1.18, HBA 9, HBD 3, PSA 177.28, QED 0.21
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: GLEKDCYUGXACTA-WSMBLCCSSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.52, ALogP 0.21, HBA 7, HBD 3, PSA 150.98, QED 0.33
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC
InChIKey: FVAHUQQSETWKRH-ZULIPRJHSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against human Cathepsin G
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 560.6, ALogP -0.59, HBA 9, HBD 3, PSA 177.28, QED 0.21
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1
InChIKey: OAAFTZUDQXISKK-BIUQSXLLSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 638.56, ALogP 7.18, HBA 6, HBD 1, PSA 97.31, QED 0.16
Compound (SMILES): CCCN(CCC)C1CCc2cc(CN(C(N)=O)c3ccc(OC)cc3)ccc2C1
InChIKey: AGQAAIRBRCRFGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.57, ALogP 4.76, HBA 3, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): CCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: ZTPIVFSAHJOUHQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 273.44, ALogP 5.06, HBA 2, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(C(C)=O)cc3)ccc2C1
InChIKey: RHNRGRRBWOZBRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 377.57, ALogP 5.65, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: RGSIFPCCTSSAKZ-CAMMJAKZSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against human Cathepsin G
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 570.57, ALogP 0.8, HBA 7, HBD 3, PSA 150.98, QED 0.31
Compound (SMILES): O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO)Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: VNIUJXIQHVIAKB-LOYHVIPDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 509.65, ALogP 3.74, HBA 4, HBD 4, PSA 90.46, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(F)(F)F
InChIKey: WGJCUKQNQHAXLF-GMOBBJLQSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.4, ALogP -0.36, HBA 5, HBD 3, PSA 124.68, QED 0.52
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccccc2Cl)Oc2ccccc21
InChIKey: LUSCJUZTUPFLPT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 441.02, ALogP 6.24, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(N=C=S)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HLCHHTQVTBACKD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DSLET binding to Opioid receptor delta 2 at 4 nM concentration
Measurement: Kd = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(N=C=S)c5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: STPBFHDXZHEIEM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DSLET binding to Opioid receptor delta 2 at 4 nM concentration
Measurement: Kd = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): NCCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: XVHSCIPOAOUAJI-RLDRNQAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid receptor kappa 1) on guinea pig brain membranes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 586.69, ALogP 2.88, HBA 7, HBD 6, PSA 161.14, QED 0.21
Compound (SMILES): NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: UTJUZGQNYUMWPT-MZFPFZBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid receptor kappa 1) on guinea pig brain membranes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 572.66, ALogP 2.49, HBA 7, HBD 6, PSA 161.14, QED 0.24
Compound (SMILES): CCCN(CCC)C1CCc2cc(CN(C(C)=O)c3ccc(OC)cc3)ccc2C1
InChIKey: KRBRCRMUFRFNGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.59, ALogP 5.23, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCOCC3)C2=O)c1
InChIKey: HTSLTPZBBZPAAC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.53, ALogP 2.94, HBA 5, HBD 2, PSA 91.88, QED 0.39
Compound (SMILES): CCC(=O)COc1[nH]c(N)nc2ncnc1-2
InChIKey: HKHVWPUUQMFZGF-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells.
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 221.22, ALogP 0.24, HBA 6, HBD 2, PSA 106.78, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(O)cc3)ccc2C1
InChIKey: HLDNXAAXZRBYJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.53, ALogP 5.16, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(Cl)cc3)c2OC)[C@@H]1C
InChIKey: ZSHABDJGHVJYOC-HKNRPGJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.03, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccccn5)cc4)c3Cl)c2n1
InChIKey: ICFWCGSVUFNDOK-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 654.55, ALogP 6.87, HBA 6, HBD 2, PSA 113.52, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCCCC3)C2=O)c1
InChIKey: BSUGZKLIRUEXFN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 420.56, ALogP 4.09, HBA 4, HBD 2, PSA 82.65, QED 0.38
Compound (SMILES): CCCN(CCC)C1CCc2cc(CN(C(=O)OC)c3ccc(OC)cc3)ccc2C1
InChIKey: PNTBTATXSREBKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.59, ALogP 5.45, HBA 4, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(N=C=S)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: PHACSLSFPGYKLR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DSLET binding to Opioid receptor delta 2 at 4 nM concentration
Measurement: Kd = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(N=C=S)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: STOXPPZNSYPOHZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DPDPE binding to Opioid receptor delta 1 at 0.25 nM concentration expressed as dissociation constant
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): CCCN(CCC)C1CCc2cc(CCc3ccc(C(=O)OCC)cc3)ccc2C1
InChIKey: QZFDRUTWOSVQBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.6, ALogP 5.63, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC1CCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: CYMDODRBHNOOOT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 434.58, ALogP 4.48, HBA 4, HBD 2, PSA 82.65, QED 0.36
Compound (SMILES): CC1CCCC(C)N1CCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: BRWFSWSBQBVMOE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.58, ALogP 4.48, HBA 4, HBD 2, PSA 82.65, QED 0.38
Compound (SMILES): O=C1c2cccc(F)c2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: FVZDREXTEDTXIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.51, ALogP 4.86, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: PJYMXWDDSLXHGG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.57, ALogP 5.64, HBA 3, HBD 1, PSA 56.41, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1
InChIKey: PQDJUEVCRHUXJT-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(-c3ccccc3)n4C)c2Cl)cc1
InChIKey: FVHSFVCHIJEABK-XMHGGMMESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.57, ALogP 6.28, HBA 6, HBD 2, PSA 105.56, QED 0.17
Compound (SMILES): CC1CCCC(C)N1CCCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: QDMSHMPLJZNLCK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 462.64, ALogP 5.26, HBA 4, HBD 2, PSA 82.65, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XMMOSVPLCMKONF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards WT receptor variant (mutant C-C chemokine receptor type 2) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.65, ALogP 6.63, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: NECJNLXOJRDELU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 417.48, ALogP 4.47, HBA 3, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4cccc(C(=O)N(C)C)c4)c3Cl)c2n1
InChIKey: FMOTVGFHOWYAHD-FOWTUZBSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.52, ALogP 5.92, HBA 5, HBD 1, PSA 91.84, QED 0.24
Compound (SMILES): CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: LZCXRMUTKSVDOD-GGAORHGYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: DVQNTOYQYUJEBD-OCNXMBTNSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: PSKQZFWERLNHPW-WBDHESBHSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1
InChIKey: MXANJYXGXRZELX-SDNWHVSQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 552.64, ALogP 3.68, HBA 7, HBD 2, PSA 126.41, QED 0.3
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cc1
InChIKey: NZURFTJEOPZBMH-FOWTUZBSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 551.65, ALogP 4.29, HBA 6, HBD 2, PSA 113.52, QED 0.3
Compound (SMILES): O=C(O)c1ccc(O)cc1OCc1ccccc1
InChIKey: CFLINRNNAADAMD-UHFFFAOYSA-N
Target: p-hydroxybenzoate hydroxylase (SINGLE PROTEIN), Pseudomonas fluorescens
UniProt: P00438
Assay: Binding affinity against p-hydroxybenzoate hydroxylase (PHBH) from Pseudomonas fluorescence competing with NADPH
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): COc1ccccc1/N=C(\S)NC1CCCCCCCCCCC1
InChIKey: UYNJYOJWODRFMD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.56, ALogP 5.88, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(Cl)cc3)c2OC)C1
InChIKey: HWISWHUWIQAPMO-CILPGNKCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.01, ALogP 5.6, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: MHXGYXIKGYLIMZ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity against bovin chymotrypsin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 3.76, HBA 6, HBD 1, PSA 97.38, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2
InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards WT receptor variant (mutant C-C chemokine receptor type 2) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.51, ALogP 5.05, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(CCc3ccc(C(F)(F)F)cc3)c2OC)C1
InChIKey: AJHTXXXNOZVOOI-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 433.56, ALogP 6.48, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIKey: FNVVJLKPCLOYIY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.58, ALogP 4.15, HBA 6, HBD 1, PSA 93.95, QED 0.46
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: OQIVOCNUKJDXKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for in vitro inhibitory activity against Prothrombinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.61, ALogP 4.87, HBA 4, HBD 2, PSA 82.65, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: DYDAGYSZFYAYOM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 520.76, ALogP 7.07, HBA 4, HBD 2, PSA 82.65, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccnc3-n3c(C)ccc3C)c2Cl)cc1
InChIKey: CRVYTVKMJIWJCS-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 620.54, ALogP 5.53, HBA 6, HBD 2, PSA 105.56, QED 0.23
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccccc3)c2OC)C1
InChIKey: ISTZGGNVALEGHJ-CILPGNKCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 381.56, ALogP 4.95, HBA 3, HBD 1, PSA 32.7, QED 0.67
Compound (SMILES): COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F)C(C)C
InChIKey: RIOLEFSSMJYZOS-WFXMLNOXSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against human Cathepsin G
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 527.54, ALogP 1.93, HBA 6, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CN(C)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: YOQIIGSYKJUYBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 259.42, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CNCCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: UWZJSCZAWUPCMJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.51, ALogP 4.65, HBA 3, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CNCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: HVWLUYHPBASNPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.49, ALogP 4.26, HBA 3, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: WPVHQRRTUJTHOM-HSQINHPTSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 462.48, ALogP 7.39, HBA 2, HBD 1, PSA 46.53, QED 0.24