lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: DGFHBIFTYBORIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2I)CC1
InChIKey: BRNFEWAEDMSDHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.39, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: LCKIMAYTFGNSOJ-SRMNXDGMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): Cc1cccc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: XWBSQXHFWGRZEU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.33, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(C)=O)c2)cc1
InChIKey: ZBAGZGHBYQNLID-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.53, ALogP 4.56, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: CDEOOMRKYGZADT-VNTWQREPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 575.13, ALogP 6.86, HBA 4, HBD 1, PSA 87.57, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)cc1OC
InChIKey: BQWHVCQNBBFWPH-HCBMXOAHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.61, ALogP 4.31, HBA 6, HBD 2, PSA 114.82, QED 0.33
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(OC)c2)cc1
InChIKey: UWERJSHTOGBZDV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIKey: SJUYCGYJRSRZHG-JLHYYAGUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 36.79 nM (pChEMBL 7.429999828338623)
Descriptors: MW 461.53, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): Cc1ccccc1CN(CC(O)C(F)(F)F)c1cccc(F)c1
InChIKey: KSXYSMZIGGNOHL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.32, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Cc2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIKey: QANCXJPVGKFWAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.55, ALogP 3.72, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1ccc(CN(CC(O)C(F)(F)F)c2cccc(F)c2)cc1
InChIKey: RFLDKZIVRVSDAK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 327.32, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: GCNSQAISKHRWNO-XNQAQSEHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 726.92, ALogP 2.74, HBA 6, HBD 3, PSA 148.23, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(I)cc2)CC1
InChIKey: MPTLULQFGUQHHY-JLHYYAGUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.43, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): OC(CN(Cc1ccccc1)c1cccc(F)c1)C(F)(F)F
InChIKey: JIADVIXXPMXDSB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.29, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCOP(=O)(CNC(=O)[C@H](C)NC(=O)CCC(=O)O)N1CCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: KYQSRUIDADOUMM-JAQYNKNISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibitory activity against Human Cyclophilin hCyp-18 Peptidyl-prolyl isomerase by using the standard trypsin-coupled PPIase (peptidyl-prolyl isomerases) assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 674.65, ALogP 2.4, HBA 9, HBD 5, PSA 226.38, QED 0.09
Compound (SMILES): Cc1ccc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)cc1
InChIKey: PWNNIAOUGAYQKY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.33, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(CC=C(C)C)CC2)c2ccccc2)cc1
InChIKey: OKBFNGNTOSTHRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 416.61, ALogP 6.03, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3c2-c2ccccc2C3=O)CC1
InChIKey: VUDZLQDQARJUEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.59, ALogP 4.24, HBA 5, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GLUXRABXTHAEQS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 417.38, ALogP 5.66, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1.O=C(O)C(=O)O
InChIKey: MGCHMUOOTWGJPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468, ALogP 4.94, HBA 5, HBD 1, PSA 57.95, QED 0.45
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-CTNGQTDRSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition of 6PGD
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: LITALOXXZWFTOC-QKBRSHRXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 285.43, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Cc2cccc3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: LRGZWDARPJAFMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.55, ALogP 3.72, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIKey: RNNLSPMQBZAALE-RSGUCCNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.43, ALogP 4.19, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): Cc1ccccc1N(Cc1cccc(C(F)(F)F)c1)CC(O)C(F)(F)F
InChIKey: PVHFDXXMOKWIHQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.33, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Cc2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIKey: WIGWGCWARGBQCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.58, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: HPZHSYBCGLDRCT-DHIUTWEWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O=C(CCCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: DGDSZKSHJGFASX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 351.47, ALogP 4.77, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PNKQYVNKYVDKMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.49, ALogP 5.37, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cccc2C)cc1
InChIKey: VRGXOXPEPQLCSM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.54, ALogP 4.97, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC1(C)SCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UOSSMWCZZLPGFI-JRVZRWKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 617.77, ALogP 1.88, HBA 7, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CC1(C)OCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KFYZLWKPGNVHJO-JRVZRWKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 601.7, ALogP 1.17, HBA 7, HBD 5, PSA 177.08, QED 0.21
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1COCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ORMSJQUHXUMXHG-MTIUMXNOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 573.65, ALogP 0.39, HBA 7, HBD 5, PSA 177.08, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc3ccccc23)cc1
InChIKey: CPHAHFDIIAGWSH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 398.55, ALogP 5.51, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)cc2)cc1
InChIKey: HTVVGBNPROJDLV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.94, ALogP 5.01, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: HHKVOYUYPYZFHJ-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: OCLFNCNUYRWKPS-NZRVNVCISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 598.16, ALogP 4.99, HBA 6, HBD 1, PSA 100.04, QED 0.26
Compound (SMILES): O[C@@H](CN1CCC2(CCc3ccccc32)CC1)c1cccc(Br)c1
InChIKey: DXHPZDGAIGSHFQ-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 386.33, ALogP 4.46, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O[C@H](Cc1ccc(Br)cc1)CN1CCC2(CCc3ccccc32)CC1
InChIKey: HCSIFMJMQWPSRN-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.36, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: BBYBEVWKNIHAKF-WHBJEBMZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 664.85, ALogP 1.86, HBA 6, HBD 2, PSA 139.44, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: HUSOEKZRXWYYDV-RSGUCCNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZIAICQQANCNQNU-JLHYYAGUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.52, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: QUWNCOXZYVRIJF-IERUDJENSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 13.54 nM (pChEMBL 7.869999885559082)
Descriptors: MW 393.53, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: SFJPQQAKXJGNOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.03, ALogP 4.9, HBA 5, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: UCVFOYIRJYVIDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.52, ALogP 3.13, HBA 6, HBD 1, PSA 75.02, QED 0.43
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CSCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BQZWGQLQEYSNLS-MTIUMXNOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 589.72, ALogP 1.1, HBA 7, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc[n+]([O-])c1
InChIKey: RZPYZQQWTKIEQB-ZXKDJJQISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 501, ALogP 4.18, HBA 4, HBD 2, PSA 110.41, QED 0.23
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: FZZMVSWCYIOLSW-ZXKDJJQISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 448.95, ALogP 5.39, HBA 3, HBD 2, PSA 79.29, QED 0.41
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-RXVVDRJESA-N
Target: Alpha-(1,3)-fucosyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11130
Assay: Inhibition of FucT-7 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C1COCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZURPUXZFLMGRAQ-FDWBJODVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP -0.35, HBA 7, HBD 4, PSA 168.29, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(O)c1
InChIKey: WZCFLOPLJCNJKN-GQCTYLIASA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 102000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc3ccccc3c1)CC2
InChIKey: LDJTXQYJKDLGCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 370.5, ALogP 5.16, HBA 3, HBD 0, PSA 17.4, QED 0.45
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1cccc3ccccc13)CC2
InChIKey: IJGKULPBSUOGBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.5, ALogP 5.16, HBA 3, HBD 0, PSA 17.4, QED 0.45
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(N)cc1)CC2
InChIKey: QEOFCXKCKVVHLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.45, ALogP 3.59, HBA 4, HBD 1, PSA 43.42, QED 0.57
Compound (SMILES): CCCCN(CC(=O)O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: NYKWQOQMCWKKTC-CVDCTZTESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 574.7, ALogP 1.31, HBA 6, HBD 5, PSA 185.99, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)CCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: LCCWMVVEPXAGPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.55, ALogP 3.35, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2coc3ccccc3c2=O)CC1.O=C(O)C(=O)O
InChIKey: RHYVDKFQIKMMKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 435.52, ALogP 3.13, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: XPKURONBKQLLCO-NNEDNOOKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 780.97, ALogP 1.98, HBA 7, HBD 4, PSA 167.26, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C1CSCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QQZPILBERQPLAU-FDWBJODVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 539.66, ALogP 0.37, HBA 7, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): CC1(C)SCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BTJYLQHHMOJNBP-UYRQCKRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 567.71, ALogP 1.15, HBA 7, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): COc1ccc(OCCCN2CCc3c(c4ccccc4n3C)C2)cc1
InChIKey: RZKWGELIDXAZFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 350.46, ALogP 4.01, HBA 4, HBD 0, PSA 26.63, QED 0.63
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZATUMBDJTUZBMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.83, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CC2c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: JQGQNHSLCANFGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.56, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1.O=C(O)C(=O)O
InChIKey: VLNQYVLKJNYJKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 470.06, ALogP 4.88, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from CHO-K1 cell membranes expressing human dopamine 3 receptors
Measurement: Ki = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from CHO-K1 cell membranes expressing human dopamine 3 receptors
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XUMWSIBVXUHJKM-NGXXPKEMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 2262.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHUWIYRYNYUDLJ-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 2221.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(SC#N)cc2-c2ccc(F)cc2)cc1
InChIKey: YSDXJYVHLQVWIJ-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Bos taurus
UniProt: O02853
Assay: Inhibitory activity against bovine seminal vesicle prostaglandin synthetase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 372.45, ALogP 4.46, HBA 4, HBD 1, PSA 73.72, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1
InChIKey: SMUGAZNLKPFBSB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 348.49, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: MHVQZSQFNIXABK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.28, ALogP 5.36, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIKey: NKSFOSSJRPSBQP-KSKJWURPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2301.65
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)O)[C@H](C)CC
InChIKey: HYEQVAADMZTYFM-QXALLVAHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2241.59
Compound (SMILES): O[C@@H](CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: LVXYAFNPMXCRJI-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from CHO-K1 cell membranes expressing human dopamine 3 receptors
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.42, ALogP 2.86, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLRFYTGANQZOBS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): CCOc1nsnc1OC1CN2CCC1CC2
InChIKey: ZDIGSPWEOMQNHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 255.34, ALogP 1.41, HBA 6, HBD 0, PSA 47.48, QED 0.81
Compound (SMILES): N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CCCCC2)C1
InChIKey: MLDYMEJISXMZNT-CPJSRVTESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 600.74, ALogP 1.84, HBA 6, HBD 5, PSA 185.99, QED 0.19
Compound (SMILES): N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)Cc2ccccc2)C1
InChIKey: ZWJYDBRLGHLMKT-NVQXNPDNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 608.72, ALogP 1.71, HBA 6, HBD 5, PSA 185.99, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: ASIBWWHGDICUFM-IVDQXPDGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 808.04, ALogP 3.47, HBA 7, HBD 4, PSA 174.25, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: RWGRPWCYRDDWCZ-IVDQXPDGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 808.04, ALogP 3.47, HBA 7, HBD 4, PSA 174.25, QED 0.23
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: FWBXLUTVLNUHQO-QYVXQROWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 755.92, ALogP 2.09, HBA 7, HBD 5, PSA 192.7, QED 0.24
Compound (SMILES): OC(CN(Cc1cccc(SC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: IPVGULVLTUJMGW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 487.46, ALogP 7.02, HBA 4, HBD 1, PSA 32.7, QED 0.27
Compound (SMILES): CCCCOc1nsnc1OCC[N+](C)(C)C
InChIKey: MZNRMEAZCCEEHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 260.38, ALogP 1.8, HBA 5, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): CCCCOc1nsnc1OC1CNC1
InChIKey: HDJWOXFOVDRNKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 229.3, ALogP 1.07, HBA 6, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CXLUJABNBRGRAX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against Cathepsin B
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 357.37, ALogP 2.86, HBA 5, HBD 2, PSA 98.21, QED 0.59
Compound (SMILES): CCSc1nsnc1OC1CN2CCC1CC2
InChIKey: HMFZAYNGSNJLEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 271.41, ALogP 2.12, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C(=N)N)C2)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)O)C1
InChIKey: BPPNPBQJRWCUDE-RJADORODSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 586.72, ALogP 1.31, HBA 6, HBD 5, PSA 185.99, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(C)CC2)c2ccccc2)cc1
InChIKey: ZREUYGHIRGMBCR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.52, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: HJDHJXKDDONHRM-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.49, ALogP 6.81, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O[C@H](CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: LVXYAFNPMXCRJI-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from CHO-K1 cell membranes expressing human dopamine 3 receptors
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 329.42, ALogP 2.86, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from CHO-K1 cell membranes expressing human dopamine 3 receptors
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.49, ALogP 3.29, HBA 6, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): CCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: JLXUKRSLRGEIPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 299.47, ALogP 2.9, HBA 6, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: BFCWFQDCHYZMHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CCCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: NDVIKBDXCVASBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 297.42, ALogP 2.58, HBA 6, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: YSEQRLSBTQYPQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 283.4, ALogP 2.19, HBA 6, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): O=C(O)CCCCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: RXLLZZVKOZGWDX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.05, ALogP 5.42, HBA 4, HBD 2, PSA 96.36, QED 0.31
Compound (SMILES): CN(CC(=O)O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CWGSMPMUFUDPTQ-JXFKEZNVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 532.62, ALogP 0.14, HBA 6, HBD 5, PSA 185.99, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BJKPGURDHQQYOX-QGTLAHJGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 2983.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1.O=C(O)C(=O)O
InChIKey: LKHLKPHMIBEXST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): OC(COc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1)C(F)(F)F
InChIKey: FLEYCLDNGGOMOJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 515.45, ALogP 5.71, HBA 5, HBD 2, PSA 62.16, QED 0.34
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: XOVPCPRZRHQFBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.4, ALogP 3.17, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): O=C(O)CCCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: OXTRWYUMANEPHR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.02, ALogP 5.03, HBA 4, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): O=C(O)CCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: HQAGYVZFEKMBFE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.99, ALogP 4.64, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: NUPJOHLAKYWZHZ-KXEZBXAJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.03, ALogP 5.33, HBA 4, HBD 2, PSA 96.36, QED 0.33
Compound (SMILES): Cc1cccc(CN(CC(O)C(F)(F)F)c2cccc(F)c2)c1
InChIKey: JYFRODDXKUSBOM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.32, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1C2
InChIKey: LEVQETFXKSZNCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 271.41, ALogP 2.12, HBA 6, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCc1cnc(CSc2cnc(NC(C)=O)s2)o1
InChIKey: NRCIGJZLDFFIDD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 kinase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.38, ALogP 2.94, HBA 6, HBD 1, PSA 68.02, QED 0.85