lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12
InChIKey: HOPZRSZYYNSCBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.71, ALogP 8.54, HBA 5, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CCc2ccccc2)[C@H]1C
InChIKey: TWPQKUQOAZWKSV-FDDCHVKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 in rat brain membrane was determined by using curve -fitting LIGAND([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 367.49, ALogP 3.92, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): C=CCN1CCC[C@](C(=O)OCC)(c2cccc(O)c2)C1
InChIKey: FWGHMRBVSQHTMU-QGZVFWFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 in rat brain membrane was determined by using curve -fitting LIGAND([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.38, ALogP 2.47, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: OXUKUIWKYBCOTM-GOSISDBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 in rat brain membrane was determined by using curve -fitting LIGAND([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 303.4, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(C)C1
InChIKey: JQWJURUWHODLOC-OAHLLOKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 in rat brain membrane was determined by using curve -fitting LIGAND([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.34, ALogP 1.92, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): O=C(c1c[nH]c2c(Cl)ccc(OCCNCc3ccccc3)c12)C(F)(F)F
InChIKey: QBNVFACVZPZVHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.8, ALogP 4.73, HBA 3, HBD 2, PSA 54.12, QED 0.45
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCOC2CCCCC2)CC1
InChIKey: RHMWHPSLGIVMPV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 329.48, ALogP 4.25, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-CCKFTAQKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=C1Cc2c(cccc2OCCNCCCCc2ccccc2)N1
InChIKey: PTTJRNUQRLBAEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 324.42, ALogP 3.17, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-YCSFVSLASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-VGUVCEGPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)CC[C@H]2O)CCC1
InChIKey: RHDMZEUUDSELOB-MVFPXBJFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(SC)c2C(=O)O)cc1
InChIKey: LJUHMEDWYHTVAZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 530.67, ALogP 4.37, HBA 7, HBD 3, PSA 130.39, QED 0.31
Compound (SMILES): Oc1cccc(OCCNCc2ccccc2)c1
InChIKey: VBTFJGYCISLKEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 1782 nM (pChEMBL 5.75)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Clc1ccc(OCCNCc2cccs2)c2c(Cl)c[nH]c12
InChIKey: KAHGPKAAVFDLKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 341.26, ALogP 4.7, HBA 3, HBD 2, PSA 37.05, QED 0.64
Compound (SMILES): Fc1ccc(CNCCOc2ccc(Cl)c3[nH]cc(Cl)c23)cc1
InChIKey: GEHFGDHALWGGMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.22, ALogP 4.78, HBA 2, HBD 2, PSA 37.05, QED 0.63
Compound (SMILES): O=C(c1cnccn1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: HZYPKFYZUFMABL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 2.06, HBA 4, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc2cc(O)ccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LZGZBJUVAOQPOU-ZQWQDMLBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 863.97, ALogP 3.72, HBA 9, HBD 9, PSA 271.14, QED 0.05
Compound (SMILES): CCc1ccc(Cc2cnc(N)nc2N)cc1CC
InChIKey: NULWWWCWFBVDRE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from rat liver
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 256.35, ALogP 2.36, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: DPHUWDIXHNQOSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Y705 in human MDA-MB-231 cells assessed as reduction in ratio of phosphorylated STAT3 to total STAT3 level after 4 hrs by HTRF assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 240.21, ALogP 2.26, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: BTPYOUZRBQENFS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.45, ALogP 3.2, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): CC(=O)Oc1cccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)c1
InChIKey: QMOLRVNGBQRHMV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.45, ALogP 3.2, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2cccc(O)c2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DDUAFEYIPWOELY-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 864.96, ALogP 3.11, HBA 10, HBD 9, PSA 284.03, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cnc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HHYKRIBHFNFXEL-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 848.96, ALogP 3.41, HBA 9, HBD 8, PSA 263.8, QED 0.05
Compound (SMILES): CC(=O)Oc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)ccc2c1
InChIKey: MTSDYCKZTGEMGW-YKKXUYLKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 906.01, ALogP 3.94, HBA 10, HBD 8, PSA 277.21, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc2cc(OS(=O)(=O)O)ccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZKCCHRIGDWWTRL-ZQWQDMLBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 944.03, ALogP 3.2, HBA 11, HBD 9, PSA 314.51, QED 0.04
Compound (SMILES): CCCCCCCNc1c2c(nc3ccc(C)cc13)CCCC2
InChIKey: DKTDGXIXEAVNKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 310.49, ALogP 5.8, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PZLBCNBODYEVNF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.69, ALogP 5.5, HBA 8, HBD 1, PSA 116.59, QED 0.28
Compound (SMILES): O=C(c1ccco1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: MKYWCUUSWRTJMO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 2.86, HBA 3, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): CN1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: GHHVFWVJSZMLIP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: BTMDANAHCWMZKX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.42, ALogP 3.27, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1ccc2c(N)c3c(nc2c1)CCCC3
InChIKey: XEAIOWJVFCHDRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: AHGLOYLSWSBUDE-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)COc3ccccc34)c3ccccc32)cc1
InChIKey: GWMIKZQCGGCALP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.59, ALogP 6.52, HBA 3, HBD 0, PSA 17.4, QED 0.31
Compound (SMILES): CCCCc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VOYZLHBSEHQQEM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 390.53, ALogP 4.61, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C(NC1(C(=O)NCCc2ccccc2)CC2(Cc3cccc4cccc(c34)C2)C1)OC1C2CC3CC(C2)CC1C3
InChIKey: HWQIEQWZYCDSGA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 548.73, ALogP 6.37, HBA 3, HBD 2, PSA 67.43, QED 0.38
Compound (SMILES): CC(Cc1ccc2c(c1)C(C)(C)CCC2(C)C)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: BJEDWCPPZLYQHK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 570.82, ALogP 7.25, HBA 3, HBD 2, PSA 67.43, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DZACSGLWVJJFJL-CQJMVLFOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity towards Cholecystokinin type B receptor in cortical membranes (CNS)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 635.72, ALogP 0, HBA 7, HBD 8, PSA 238.6, QED 0.09
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: HFKHNDQUYWWANB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 6.2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 472.65, ALogP 7.63, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GQZMDBQRGRRPMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4O)CC3)ccc21
InChIKey: XBYOOBNCVDFUQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.49, ALogP 2.67, HBA 6, HBD 1, PSA 48.71, QED 0.77
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: JTXCAMWTOGVDBF-INIZCTEOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: QKVWMYQCBWNCQH-ZDUSSCGKSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against caspase-2
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 386.43, ALogP 2.05, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(CC2CC2)[C@H]1C
InChIKey: TXUOCWNHEMNZCU-IFXJQAMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 in rat brain membrane was determined by using curve -fitting LIGAND([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.43, ALogP 3.09, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: DCLIJJMBPKSDOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor type 2 in whole rat brain homogenates except cerebellum using radioligand ([3H]DTG) binding assay.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 468.62, ALogP 6.92, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): CCCCC(C(=O)OCc1ccccc1)n1nnnc1C(Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: YDEHAKKKRBJBLF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity towards Cholecystokinin type B receptor in cortical membranes (CNS)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.8, ALogP 7.5, HBA 11, HBD 1, PSA 139.46, QED 0.09
Compound (SMILES): CCCC1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN)C1
InChIKey: OGWBASUUCLOVLN-ZKGQYAQGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity towards Cholecystokinin type B receptor in cortical membranes (CNS)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 661.76, ALogP 0.34, HBA 7, HBD 7, PSA 229.81, QED 0.11
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCCCc1ccccc1)OS(=O)(=O)O
InChIKey: BSOLRZUGCSMGOX-PYQMXUDASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 448.67, ALogP 6.78, HBA 3, HBD 1, PSA 63.6, QED 0.26
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(OS(=O)(=O)O)C(C)CCCc1ccoc1
InChIKey: HXCWHJGIRYQQDZ-UOEQRUFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 452.66, ALogP 6.62, HBA 4, HBD 1, PSA 76.74, QED 0.34
Compound (SMILES): Nc1c2c(nc3ccc([N+](=O)[O-])cc13)CCCC2
InChIKey: AJQFTXAZPPOZGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 243.27, ALogP 2.6, HBA 4, HBD 1, PSA 82.05, QED 0.62
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CNC(=O)C1(NC(=O)OC2C3CC4CC(C3)CC2C4)Cc2ccccc2C1)c1ccccc1
InChIKey: XTUJJBPCEMNEOB-NPBXLODWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 573.69, ALogP 3.91, HBA 5, HBD 4, PSA 133.83, QED 0.34
Compound (SMILES): C=CCN1CCC[C@](C(=O)OCC)(c2cccc(O)c2)[C@@H]1C
InChIKey: KUCSPWIXGVGRJJ-KBXCAEBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 in rat brain membrane was determined by using curve -fitting LIGAND([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 303.4, ALogP 2.86, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: MIUJKYABXINKOR-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 4.58, HBA 4, HBD 4, PSA 95.25, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)c1
InChIKey: YYFHILURMYOOQU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 4.07, HBA 4, HBD 0, PSA 49.03, QED 0.68
Compound (SMILES): O=S(=O)(O)OC(CCc1ccccc1)COCc1cccc2ccccc12
InChIKey: XPONHWAAVLOZPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.47, ALogP 4.18, HBA 4, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): CC1Nc2ccccc2N1CC(CCc1ccccc1)OS(=O)(=O)O
InChIKey: QHCZWTCYMFZQKA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 3.09, HBA 5, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CCCc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: FFPRLSSEARFAGO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 4.22, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: SKBOLJMQAZIFFD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.47, ALogP 3.83, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: STAYDBJPFFMILJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 434.58, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: JNGNQZWCWJWYDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 482.46, ALogP 5.99, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): O=c1c(-c2ccc(Cl)c(Cl)c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: MDYGKMRDEQAVJL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.35, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): Cc1cccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)c1
InChIKey: YIPXKVDHHLNWTL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.49, ALogP 4.51, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): O=C1Cc2c(OCCN3Cc4ccccc4C3)ccc(Cl)c2N1
InChIKey: NTOGEDXEDRMFKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 328.8, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(Cl)cc3)ccc(Cl)c2N1
InChIKey: JPSMZWRPAFVXDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 351.23, ALogP 3.66, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CCCCN1CCC2(CC1)OCc1ccccc12
InChIKey: AOBSGGAAELZZHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 245.37, ALogP 3.31, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: MGFZAJHXHCSRGE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.58, ALogP 3.57, HBA 4, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): CC(C)(C)c1cc2c(cc1SC1=C(O)OC(CCc3ccccc3)(c3ccccc3)CC1=O)CCC2
InChIKey: XWXHMEOOZHJJMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.69, ALogP 7.81, HBA 4, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: PCLGZAGPVGBVBQ-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.47, ALogP 5.63, HBA 2, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
InChIKey: WCFWDBPDMBXMTQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.4, ALogP 3.54, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN
InChIKey: CXNFPROZKYIEPE-FWEHEUNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 649.75, ALogP 0.34, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): CSCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: RWSCEBVMFKGIHF-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 470.68, ALogP 3.27, HBA 7, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): COCCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: BXUOGPXKNVFXFX-AUMRBCJYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 2.98, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): CCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: PPWSIZYGKXCUNH-IDKOAPAUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCCC3)C2=O)CC1
InChIKey: LSXHXXWLWSECTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(/C=C/C(=O)O)cc43)ccc21
InChIKey: IQLISKYOLFJFEL-PKNBQFBNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.58, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)cc43)ccc21
InChIKey: WRWCAQNPEXYGJK-PKNBQFBNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.51, ALogP 6.19, HBA 2, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Cc3coc(/C=C/C(=O)O)c3)ccc21
InChIKey: GPLSMLHEZAREAH-SOFGYWHQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 5.32, HBA 2, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc(Br)ccc2O)cc1
InChIKey: IWQJDBWSJZCCKS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 349.19, ALogP 2.71, HBA 3, HBD 5, PSA 111.23, QED 0.43
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: RTSLVPMQUZXPBZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.83, ALogP 3.91, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: QNKKKNDZYMRVFZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 315.29, ALogP 1.86, HBA 5, HBD 5, PSA 154.37, QED 0.25
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O)n1nnnc1[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OC(C)(C)C
InChIKey: PMOSZSXNIJXSAT-RISDSCMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity towards Cholecystokinin type B receptor in cortical membranes (CNS)
Measurement: IC50 = 4251 nM (pChEMBL 5.369999885559082)
Descriptors: MW 807.95, ALogP 4.77, HBA 11, HBD 5, PSA 225.31, QED 0.07
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCC1
InChIKey: CGVFVYJKFYSUMB-TWZLQVLMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: MVJNDSWMVMZCPN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 330.78, ALogP 3.27, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: BGSKCIXVZFVIPE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 270.29, ALogP 1.95, HBA 3, HBD 5, PSA 111.23, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1
InChIKey: CFSQPEBVGUSQII-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.41, ALogP 4.15, HBA 3, HBD 4, PSA 95.12, QED 0.43
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIKey: UVCOILFBWYKHHB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.71, ALogP 3.27, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CC(C)(C)c1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)oc2ccccc12
InChIKey: CAZYHKSPHSMBOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.64, ALogP 8.07, HBA 5, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): CC(C)COc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: UTYMFQPKWLTXJA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 323.4, ALogP 3.86, HBA 3, HBD 4, PSA 95.12, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-OXQOHEQNSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: QRBLWZIADYBYNA-RTBURBONSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 549.54, ALogP 1.72, HBA 9, HBD 8, PSA 205.52, QED 0.2
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
InChIKey: UZQBKCWYZBHBOW-YIPNQBBMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory concentration on Bovine Cathepsin D
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 620.81, ALogP 2.26, HBA 8, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): COc1c(C(=O)NC2CCN(C3C4CC5CC(C4)CC3C5)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1cc(Br)cc(-c2ccc(CN3CCc4ccccc4C3)[nH]2)c1OC
InChIKey: WZKNBWSCKIWALS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 427.34, ALogP 5.02, HBA 3, HBD 1, PSA 37.49, QED 0.62
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: LGTFCCLATINIEE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 565.34, ALogP 6.25, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)Oc3ccccc3O4)c3ccccc32)cc1
InChIKey: VDSUVFDBBWXUAE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.56, ALogP 6.36, HBA 4, HBD 0, PSA 26.63, QED 0.32
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclinE (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: PKOUAUWPBMZQCH-FQEVSTJZSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against caspase-2
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.55, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(C)[C@H]1C
InChIKey: BHQMCQKSZGHLJI-BLLLJJGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 in rat brain membrane was determined by using curve -fitting LIGAND([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 277.36, ALogP 2.31, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: YHYNIDAEDBAPOV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 4, PSA 108.43, QED 0.5
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)Cc3ccccc3CO4)c3ccccc32)cc1
InChIKey: SJKXTDDOYIWJMH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.62, ALogP 6.7, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)Cc3ccccc3O4)c3ccccc32)cc1
InChIKey: UQDQNVDUFYLNNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.59, ALogP 6.56, HBA 3, HBD 0, PSA 17.4, QED 0.31
Compound (SMILES): C=CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: IFYVBOSZAAEVAD-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluorogenic 7-amino-4-methyl coumarin by fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.49, ALogP 2.63, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: PFAYCUAUBOGVDX-AWEZNQCLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-7
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.46, ALogP 2.08, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: MYHDBRFFPZXDMX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.93, HBA 3, HBD 4, PSA 99.2, QED 0.5
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc(Cl)cc2O)cc1
InChIKey: VMPSDLOBQDSFBO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): COc1ccc(O)c(O)c1CC1=C(C)CCC2C(C)(C)CCC[C@]12C
InChIKey: UWJFOBFXVGMJMW-AVKWCDSFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.5, ALogP 5.59, HBA 3, HBD 2, PSA 49.69, QED 0.55
Compound (SMILES): O=C1Cc2c(OCCNc3ccc4ccccc4c3)ccc(F)c2N1
InChIKey: SHSCMNFGMPWQKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.37, ALogP 3.96, HBA 3, HBD 2, PSA 50.36, QED 0.69
Compound (SMILES): CN1C(=O)C(=O)c2ccccc21
InChIKey: VCYBVWFTGAZHGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 0.85, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3CNc3ccccc3)cc2C1=O
InChIKey: UMHSZDAKIVGDNR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluorogenic 7-amino-4-methyl coumarin by fluorometric assay
Measurement: IC50 = 30.97 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.45, ALogP 2.09, HBA 5, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): COc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: QZUOAGXYOLRJDO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 285.3, ALogP 1.94, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N
InChIKey: KLVDUSUYBDMJKR-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.57, ALogP 3.99, HBA 5, HBD 2, PSA 101.45, QED 0.41
Compound (SMILES): COc1c(C(=O)NCCN2CCc3ccccc3C2)cc(Br)c2ccccc12
InChIKey: LQOYFQQIZFEVDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.35, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3cc(Br)cc(OC)c3OC)[nH]1)CC2
InChIKey: NSOZZCMSSAVDQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 487.39, ALogP 5.04, HBA 5, HBD 1, PSA 55.95, QED 0.51
Compound (SMILES): O=C1Cc2c(OCCNCCCc3c[nH]c4ccccc34)ccc(F)c2N1
InChIKey: RTTDUHNRPAYWKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.42, ALogP 3.4, HBA 3, HBD 3, PSA 66.15, QED 0.53
Compound (SMILES): O=C1Cc2c(OCCN3Cc4ccccc4C3)ccc(F)c2N1
InChIKey: AAMLBIYNFUAPCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.34, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): NCCOc1ccc(F)c2c1CC(=O)N2
InChIKey: SGAXOBUAZNCOOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 210.21, ALogP 0.66, HBA 3, HBD 2, PSA 64.35, QED 0.77