lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: CFQAEPBVILLRIS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 720.68, ALogP 7.26, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): OC1=C(C(c2ccccc2)C2CC2)COC2=C1CCCCCCC2
InChIKey: PCZCQSPJMSSYBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 324.46, ALogP 6.02, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(C)C)C(O)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CAUWDHKNTABOGL-XMLFWXBDSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1155.37
Compound (SMILES): C[C@H]1CN(Cc2cccc(O)c2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: YZERBCDGNWNMJC-YCRPNKLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.45, ALogP 3.29, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: CGEOEOJHYVCVCC-HRAATJIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human kappa opioid receptor by [3H]diprenorphine displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.45, ALogP 3.59, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C(\c3ccccc3)c3cccs3)oc(=O)c12
InChIKey: ZTAFVQVUYGQIRT-LUYJPIOASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.53, ALogP 4.93, HBA 6, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): Cc1ccsc1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: OUNNRESAOUHEOR-ZWNMCFTASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.46, ALogP 3.82, HBA 6, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Nc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: LGQRWLQSCUSJDT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CC(=O)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: MAPRDIJLMRLVKJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.74, ALogP 6.18, HBA 7, HBD 3, PSA 106.67, QED 0.14
Compound (SMILES): CN(C)c1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: YCFCIZUOTBKURN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccc(NC(=O)CC)cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: QMCZEDFYGHLIQP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 740.2, ALogP 7.23, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnccn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: LRGMYIMZVWUJPR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): CCN(CC)Cc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: QPUCYHAMXCCZFO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 339.87, ALogP 5.47, HBA 3, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccs1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WZHTXNNKISXDFL-MGXUWTQHSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1097.36
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccsc3Br)oc(=O)c12
InChIKey: QEEOIXJVMCZVIR-NWALNABHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3Cl)oc(=O)c12
InChIKey: XGFIZQRPJSCHHH-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.85, ALogP 4.1, HBA 5, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCC1(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XOTGYWLVTZICLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.34, ALogP 4.64, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(O)c3)n2C)n(C)c1=O
InChIKey: FJDBEAWFOVMSSI-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]CGS-21680
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.35, ALogP 0.94, HBA 7, HBD 1, PSA 82.05, QED 0.72
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): c1ccc(COC2Cc3ccccc3C3(CCN(Cc4ccccc4)CC3)O2)cc1
InChIKey: ZAHBMJFXABWXDO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 9890 nM (pChEMBL 5)
Descriptors: MW 399.53, ALogP 5.29, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CN(C)CCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: JKLMYACLSSMSBX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 545.73, ALogP 4.21, HBA 7, HBD 3, PSA 92.84, QED 0.29
Compound (SMILES): COCCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: VDFQRFWWLKQVTR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.69, ALogP 4.3, HBA 7, HBD 3, PSA 98.83, QED 0.24
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: UGUCYDZIEHMKSK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.76, ALogP 5.98, HBA 6, HBD 3, PSA 89.6, QED 0.27
Compound (SMILES): CCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: YMCQNFKWAUISDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 337.46, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): OC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: OEBHJVBOMQYFSW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(O)nc1ccc([N+](=O)[O-])cc12
InChIKey: QVSMHFXSOSVCTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 in sf-9 cells by spectrophotometric method at 10 uM
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.31, ALogP 3.5, HBA 6, HBD 1, PSA 94.08, QED 0.45
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(OC)cc1
InChIKey: CRAGVFOTRKKIFB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 321.42, ALogP 4.58, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1cccc(OC)c1
InChIKey: IEMZWXPJSYEEOM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 321.42, ALogP 4.58, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCC1(c2ccc(C)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: LRKSZHPGBHPTGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of rat recombinant adenosine receptor A2a
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.43, ALogP 1.09, HBA 8, HBD 1, PSA 91.28, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: LZHHKCZHWRYWOD-LFQPHHBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 536.67, ALogP 5.88, HBA 6, HBD 2, PSA 109.08, QED 0.49
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)N(C)CCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: KYDQONSQROWLMJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 748.73, ALogP 7.39, HBA 8, HBD 1, PSA 123.37, QED 0.13
Compound (SMILES): Nc1ccccc1Nc1c2cc(NC(=O)CCN3CCCC3)ccc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: ZKZZIOIEKVPIQX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCC3)c3cc(NC(=O)CCN4CCCC4)ccc3nc2c1
InChIKey: KOZMBKDPRADOGA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 556.76, ALogP 5.98, HBA 6, HBD 3, PSA 89.6, QED 0.27
Compound (SMILES): CN(C)CCCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: PAKROSIHWVOHIZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.76, ALogP 4.6, HBA 7, HBD 3, PSA 92.84, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccc(N)cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: UEJCRKHPYQQIRK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 684.14, ALogP 6.47, HBA 8, HBD 2, PSA 129.08, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: NEEKZHLENANADV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 714.12, ALogP 6.79, HBA 9, HBD 1, PSA 146.2, QED 0.12
Compound (SMILES): Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: HLLJBPYCYHVFKM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CC(=O)Nc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: MWDOKHARRXHUSQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 607.76, ALogP 5.94, HBA 7, HBD 4, PSA 118.7, QED 0.16
Compound (SMILES): COc1ccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: CHAFLPSILAMSNA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 580.73, ALogP 5.99, HBA 7, HBD 3, PSA 98.83, QED 0.19
Compound (SMILES): CN(C)c1ccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: INVNMQKEIVCKFW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): Nc1ccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: YQJVVNZTCPSKPO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CN(C)c1cccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)c1
InChIKey: YAKHEUBJHCASDZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): Nc1cccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)c1
InChIKey: RGTBKYPFAIYIQE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)OC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: WWBXIWQFUHZXCI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 693.61, ALogP 6.3, HBA 9, HBD 1, PSA 129.36, QED 0.16
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)NCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: BOTYMCYSWSMARZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 735.69, ALogP 7.05, HBA 8, HBD 3, PSA 144.19, QED 0.12
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(Cl)cc1
InChIKey: IDWDPGNSPWMIDM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 325.84, ALogP 5.22, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): CCC1(c2cccc(OC)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: GKVZGXXACNPWOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(F)cccc3Cl)oc(=O)c12
InChIKey: NFVCTWNLBQCTJW-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.84, ALogP 4.24, HBA 5, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)cc(OC)c1
InChIKey: BKVLMKNIYFDHLX-FYJFLYSWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.46, ALogP 3.47, HBA 7, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: MSYTWGRTZFXVLE-LIXIDFRTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 510.63, ALogP 5.4, HBA 6, HBD 3, PSA 117.87, QED 0.48
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC(C)(C)C)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: GOEQJOFOUSZEGG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 748.73, ALogP 7.89, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)C(C)(C)C)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: CZNBLGOPJCQORX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 734.71, ALogP 7.5, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC(C)C)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: ZOAKDVMBQADHAQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 734.71, ALogP 7.5, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): O=C1NCC[C@@]12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GFHAZFGYXHKHAK-AHMDFLBRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 522.3, ALogP 0.55, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: HPIPSSKTYOZUND-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)NCc4ccc5c(c4)OCO5)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: RABARSCDMWYRQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 588.1, ALogP 6.45, HBA 7, HBD 3, PSA 101.94, QED 0.22
Compound (SMILES): CCCCC(=O)Nc1cccc(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: BJEMGANDAVKDDB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 700.26, ALogP 6.99, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cccc(N)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: XRLQMMZIQSGWCX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 616.14, ALogP 5.45, HBA 8, HBD 2, PSA 129.08, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1cc2c(OCCC3CCCCN3)c(-c3cc(C)cc(C)c3)c(O)nc2cc1Cl.O=C(O)C(F)(F)F
InChIKey: GRDXFMLCNDVSCY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 510.08, ALogP 6.27, HBA 5, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: SABSADOEVOXQAW-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.46, ALogP 3.47, HBA 7, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): CCC1(c2cccc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VXUNNQUNCGLNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.35, ALogP 4.5, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: QHGHGSBEVNMIQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 524.66, ALogP 5.79, HBA 6, HBD 3, PSA 117.87, QED 0.38
Compound (SMILES): COC1Cc2ccccc2C2(CCNCC2)O1
InChIKey: JMBARNSCCYBYAU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 1.81, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): COC1Cc2ccccc2C2(CCN(C/C=C/c3ccccc3)CC2)O1
InChIKey: DEDXYKDBSVMVDB-JXMROGBWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.47, ALogP 4.24, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCOC(=O)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: RFDCXOHZVYCSJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor (PR) by displacing [3H]progesterone.
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.46, ALogP 4.97, HBA 5, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)ncnc31)C(O)C2O
InChIKey: VIXCVSNTFYSXDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor wild type
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NC)nc(Cl)nc31)C(O)C2O
InChIKey: GOFNEDUSCHPEBQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CCCCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: IRYDNQPPSUPJPL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 680.57, ALogP 6.43, HBA 9, HBD 1, PSA 146.2, QED 0.13
Compound (SMILES): CCCCCNC(=O)c1ccc(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c(Cl)c1
InChIKey: VHZHYRAVOUVANO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 748.73, ALogP 7.44, HBA 8, HBD 2, PSA 132.16, QED 0.11
Compound (SMILES): CCCCc1nn(-c2cccc(NC(=O)CC)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: FVZXJVDKGVPDHF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 672.21, ALogP 6.21, HBA 8, HBD 2, PSA 132.16, QED 0.16
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1C(O)C(O)C2(CO)CC12
InChIKey: ZPRWMVGQJGNLCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 311.73, ALogP -0.66, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): CC1=C(C(=O)O)C(C#Cc2ccccc2)C(C(=O)O)=C(c2ccccc2)N1
InChIKey: CLAMXNGGMNXVFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (W243 mutant receptor)
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 359.38, ALogP 3.11, HBA 3, HBD 3, PSA 86.63, QED 0.73
Compound (SMILES): CCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H](C)N)n1
InChIKey: OGQVGBMVSGUADF-HZMBPMFUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibitory activity against tripeptidyl peptidase II purified from rat liver
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.95, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CCC1(c2cccs2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UWZFTRMFYQUBTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 309.39, ALogP 4.42, HBA 4, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCCc3ccccc3)CC2)O1
InChIKey: CYEHCEOAFMAABP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.52, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3Br)oc(=O)c12
InChIKey: RBABWPPZJTWHBW-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 419.3, ALogP 4.21, HBA 5, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NWAXVCISHHAARQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 1.42-1.79
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KWNNEOHJLFPMKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NFDDKDIFVJEASK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCO)c1=O
InChIKey: PKIXGFKHUAYVRR-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]CGS-21680
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 380.4, ALogP 0.7, HBA 8, HBD 1, PSA 91.28, QED 0.64
Compound (SMILES): CCC(C)N(C(=O)c1cc2c(OCCC3CCCCN3)c(-c3cc(C)cc(C)c3)c(O)nc2cc1Cl)C(C)CC.O=C(O)C(F)(F)F
InChIKey: PCBCYUMCDKMUIX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 566.19, ALogP 7.83, HBA 5, HBD 2, PSA 74.69, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1cccn1C)C(C)(C)C)CC2
InChIKey: PQFAHNADQUUXGS-OAQYLSRUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibitory concentration against human orexin-2 receptor (hOX2R)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.54, ALogP 3.13, HBA 5, HBD 1, PSA 55.73, QED 0.81
Compound (SMILES): CNCCCOc1cccc2ccccc12
InChIKey: ZLTWNSXILLAQPT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 215.3, ALogP 2.83, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: ISXOSYWWNMPFCC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 420.52, ALogP 2.12, HBA 7, HBD 3, PSA 114.93, QED 0.51
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: WSEGRADBFAKNHQ-NYYWCZLTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)C3CC3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: RGPYNTGEBLOCHS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 718.66, ALogP 6.87, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccc(C(=O)OCC)cc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: CRLZFHPTTUYING-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 707.64, ALogP 6.69, HBA 9, HBD 1, PSA 129.36, QED 0.14
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(C)c1=O
InChIKey: VLFWFDXPDOEDFZ-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor of rat brain striatal membranes using [3H]CGS-21680
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.38, ALogP 1.25, HBA 7, HBD 0, PSA 71.05, QED 0.66
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3)oc(=O)c12
InChIKey: FRTYLWRLZAZFHC-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 340.4, ALogP 3.45, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3[N+](=O)[O-])oc(=O)c12
InChIKey: VUKOZTXHKZMXKO-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P24433
Assay: Inhibitory activity against Varicella Zoster Virus (VZV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.4, ALogP 3.36, HBA 7, HBD 1, PSA 115.34, QED 0.41
Compound (SMILES): O=C(O)C(=O)Nc1sccc1C(=O)O
InChIKey: XIFSAFAFYIYHSU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTPN6
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 215.19, ALogP 0.47, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3c(Cl)cccc3s2)cc1
InChIKey: QAQOSMZZXKZETO-AOOPRCNYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 566.13, ALogP 5.72, HBA 5, HBD 1, PSA 85.85, QED 0.44
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)c(Cl)nc(NCCc2ccccc2)c1=O
InChIKey: BLLNGBVXESSMLJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.94, ALogP 2.46, HBA 7, HBD 3, PSA 114.93, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1
InChIKey: UNMMBWMCDQJIGU-OBGWFSINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.58, ALogP 6.2, HBA 4, HBD 2, PSA 79.54, QED 0.42
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(CC(=O)O)CC(=O)O
InChIKey: WZDWKOSZCATPMK-UZBYRKPDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 15690 nM (pChEMBL 4.800000190734863)
Descriptors: MW 525.6, ALogP 3.45, HBA 5, HBD 5, PSA 157.82, QED 0.32
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: MSYTWGRTZFXVLE-NVHKAFQKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against HIV-I infected H9 cells
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 510.63, ALogP 5.4, HBA 6, HBD 3, PSA 117.87, QED 0.48
Compound (SMILES): CCC1(c2ccccc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: GASTXZXBZWXIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 304.35, ALogP 3.75, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccsc2)sc1C(=O)O
InChIKey: UKNWSKREMFLBMG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory effect against protein-tyrosine phosphatase Lar, using p-nitrophenyl phosphate as substrate at pH 5.5.
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.31, ALogP 2.2, HBA 5, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIKey: DUHCMTOALIAKCK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory effect against protein-tyrosine phosphatase Lar, using p-nitrophenyl phosphate as substrate at pH 5.5.
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.28, ALogP 2.14, HBA 4, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1ccc2cc[nH]c2c1C(=O)O
InChIKey: NKHDPHJFMYZNMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1
InChIKey: WTZRHKMMAVQPDV-ZDKQOFBKSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 531.68, ALogP 5.07, HBA 5, HBD 1, PSA 85.85, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: STIZHSPZIHGBSN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 559.76, ALogP 4.6, HBA 7, HBD 3, PSA 92.84, QED 0.21
Compound (SMILES): COC1Cc2ccccc2C2(CCN(C)CC2)O1
InChIKey: BMBFJAYAIYTGJO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.15, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COC1Cc2ccccc2C2(CCN(c3ccccc3)CC2)O1
InChIKey: QOPCQWIYBCZLLN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.73, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): O=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GIBIHHYTFHYKOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 307.39, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.8