lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: GNYDCKQBXGHOOR-AHWVRZQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 576.72, ALogP 2.53, HBA 8, HBD 6, PSA 168.3, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)CC2)ccc1O
InChIKey: LXAPTQSVPDBLJM-GMAHTHKFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 578.64, ALogP 0.96, HBA 9, HBD 7, PSA 205.6, QED 0.17
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: OZLHOOXTNYHATN-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 635.83, ALogP 5.45, HBA 6, HBD 5, PSA 135.79, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QHJZZUGMLYQWCE-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 847.37, ALogP 3.91, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CN(C(=O)C1(C(=O)O)C(c2ccccc2)=C1c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: GLPDXZYSLQQAQS-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 4.55, HBA 3, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIKey: ZCMULLRERXYJLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.42, ALogP 4.88, HBA 8, HBD 2, PSA 97.54, QED 0.38
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIKey: UHPKVNVPEONGAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.39, ALogP 4.49, HBA 8, HBD 2, PSA 97.54, QED 0.4
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CCN1CCC=C(c2c[nH]c3ccc(Br)cc23)C1
InChIKey: SLSUEZVZAALHMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.22, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1
InChIKey: UDJFNUQDJAQEGK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 415.44, ALogP 3.54, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JPZHZXSVRPEHCL-KRCBVYEFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 735.84, ALogP 1.57, HBA 8, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODNHKHPVBCLBAE-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): O=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c(F)c3)CC2)cc1
InChIKey: ULLYVPVNUHRUEE-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 622.67, ALogP 3.56, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: OFYUUXIYRPQSFG-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 562.73, ALogP 3.52, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1
InChIKey: NALNFOIDKUZXNN-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 602.76, ALogP 3.4, HBA 8, HBD 6, PSA 168.91, QED 0.14
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
InChIKey: LHVRINJTNXVOIY-SDDRHHMPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 234.32, ALogP 2.87, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
InChIKey: JYGJKZKLNWLLRD-AGIUHOORSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 216.28, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CC(C)=CC(=O)C[C@@H]1C(=O)O[C@H]2CCCC21
InChIKey: FRPFDONKAHIRLY-RAMGSTBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 222.28, ALogP 2.25, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): CC(N)Cc1c2c(cc3c1OCC3)OCC2
InChIKey: QTMQYHDNFFQCRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat cortical 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.28, ALogP 1.45, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1ccccc1Nc1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1
InChIKey: PPVMYMZOVUTVPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.49, ALogP 3.27, HBA 8, HBD 3, PSA 91.77, QED 0.47
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1
InChIKey: RGIIRDQMJISXTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: ISFONDKXOYCMHN-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1143.29
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNHCBYMGWWTGSO-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory activity against cholecystokinin type A receptor from rat pancreas binding assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: WNUQYWNOPBJDHK-YTMVLYRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 689.81, ALogP 2.31, HBA 9, HBD 7, PSA 214.47, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4ccc5c(C(=O)O)cccc54)cc3)CC2)ccc1O
InChIKey: ANBDOUDERJFOEE-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 642.76, ALogP 3.13, HBA 9, HBD 5, PSA 178.27, QED 0.15
Compound (SMILES): CC(C)N(Cc1cc(F)ccc1F)C(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LSHLFPZRBGUDCA-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 709.84, ALogP 4.21, HBA 8, HBD 5, PSA 168.38, QED 0.16
Compound (SMILES): Cc1cccc(C)c1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BDGWUXGJIBCYJJ-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 840.98, ALogP 3.87, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: IRJJFJYGAWGVBK-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1
InChIKey: OSCWQKTUILTARV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 465.45, ALogP 4.42, HBA 7, HBD 3, PSA 82.54, QED 0.4
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1
InChIKey: ZVSBKYYVBCKDBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.44, ALogP 3.54, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): C[C@@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: UQTRGKPOVUCKIC-VMDGZTHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 350.29, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): N[C@H](CS)CCCS
InChIKey: NUHAHVGCDPBTJI-YFKPBYRVSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 151.3, ALogP 0.95, HBA 3, HBD 3, PSA 26.02, QED 0.51
Compound (SMILES): C=CC[C@@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: WWRICQDSYZBXSH-VGMNWLOBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 166.22, ALogP 1.9, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC1(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: JIJPAWIWJLCFNW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 456.63, ALogP 5.97, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: AIFWSSWVFCKBHO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.6, ALogP 5.58, HBA 4, HBD 1, PSA 35.94, QED 0.54
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RPGDQMYAMWXMLX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 485.67, ALogP 5.65, HBA 5, HBD 1, PSA 39.18, QED 0.47
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: NSBUFSWCDJEGDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Oc2cccc(N(C)C)c2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: WKFJSGFIIPHEIE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 572.75, ALogP 5.85, HBA 5, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3Br)ncn2)cc1
InChIKey: QDQHFTSJJASKSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.36, ALogP 4.03, HBA 7, HBD 3, PSA 82.54, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1
InChIKey: AGADFQNWGUDFRP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 319.38, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COC(=O)C1(C(=O)N(C)[C@H]2CCCC[C@@H]2N2CCCC2)C(c2ccccc2)=C1c1ccccc1
InChIKey: LLHSWSRTBINBNJ-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.6, ALogP 4.64, HBA 4, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): CN(C(=O)C1C(c2ccccc2)=C1c1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: QCGGFEVPGFMZTQ-XAWUTYGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.01, ALogP 5.75, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LOSDJBAZFJBNAZ-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 827.94, ALogP 3.36, HBA 9, HBD 8, PSA 260.14, QED 0.06
Compound (SMILES): Oc1ccc(/C=C/c2ccccc2)cc1O
InChIKey: MLQDDSFDIGRHMD-VOTSOKGWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: GBFZZWRAKSCSNO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.6, ALogP 5.5, HBA 4, HBD 1, PSA 35.94, QED 0.55
Compound (SMILES): Cc1coc2cc(OCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc2c1=O
InChIKey: ZQIDWYHAGMEIHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.48, ALogP 4.6, HBA 5, HBD 0, PSA 59.75, QED 0.41
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: GJZOOFNQTPVBKE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.68, ALogP 5.79, HBA 4, HBD 1, PSA 78.95, QED 0.46
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: ULHLSPKKMHAWKW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 470.57, ALogP 4.8, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: FFGKGBBLKHEUKV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 528.7, ALogP 5.82, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): Cc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1
InChIKey: PQDMZMITVLVBIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.49, ALogP 3.57, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3F)ncn2)cc1
InChIKey: SWMQQDMSIPPGRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 397.45, ALogP 3.4, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)cc1
InChIKey: GVPZOBTYTLRDGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1
InChIKey: FMWVCTJKLAVRPB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.58, ALogP 5.41, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): CC(C)c1c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12
InChIKey: DVRZSYZTEHXMHH-SFHVURJKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.41, ALogP 4.31, HBA 4, HBD 3, PSA 99.76, QED 0.39
Compound (SMILES): CCN1CCC=C(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: ITFNDOCJSLVQKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 251.33, ALogP 3.15, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): NCCc1c2c(cc3c1OCC3)OCC2
InChIKey: TUZLDMANNCPSHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat cortical 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 205.26, ALogP 1.06, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCO)NC(=O)CCCCCCCCCCCCC
InChIKey: NYXBLMUEANZOES-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 663.92, ALogP 9.32, HBA 7, HBD 3, PSA 131.39, QED 0.03
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)CC2)cc1
InChIKey: SRQIEPXVDNZHRF-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 659.85, ALogP 4.19, HBA 8, HBD 6, PSA 169.33, QED 0.11
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Oc2cccc(N(C)C)c2)C(=O)N(CCC(C)C)c2ccccc21
InChIKey: ZFMHRSPRNFLMPW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 494.64, ALogP 4.68, HBA 5, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(CC(=O)O)c5ccccc54)cc3)CC2)ccc1O
InChIKey: QUXVAAUXWISJKB-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 656.78, ALogP 3.06, HBA 9, HBD 5, PSA 178.27, QED 0.14
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: UHAJNGSVLLEFEA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 571.77, ALogP 5.89, HBA 4, HBD 2, PSA 84.99, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: OGGGKRFELHDDCI-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 543.69, ALogP 4.9, HBA 5, HBD 3, PSA 94.66, QED 0.25
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1)Nc1ccccn1
InChIKey: AXGGLNIULOYTOM-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 555.66, ALogP 2.86, HBA 8, HBD 5, PSA 153.12, QED 0.24
Compound (SMILES): O=C(NCCCc1cccs1)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: KSQKGGSXLVVQJS-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.78, ALogP 3.64, HBA 8, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): O=C(NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(C2CCCCC2)C1=O)Oc1ccccc1
InChIKey: QHENMYGBEUOJGF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 541.69, ALogP 6.07, HBA 4, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): Cc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1
InChIKey: NBOVNLFVOZSRGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.49, ALogP 3.57, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): Cc1ccc(F)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1
InChIKey: HKTRJIILONQAFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.48, ALogP 3.71, HBA 7, HBD 3, PSA 82.54, QED 0.5
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(N(CCC#N)c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: HUUHWIKDYLSDJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.42, ALogP 4.88, HBA 8, HBD 2, PSA 97.54, QED 0.38
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: KGQWKZWULKLXAQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 428.58, ALogP 5.19, HBA 4, HBD 1, PSA 35.94, QED 0.59
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: LNBPRSYIRUMTPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.66, ALogP 6.32, HBA 4, HBD 1, PSA 35.94, QED 0.44
Compound (SMILES): CN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ASMGFLAYDQSOPU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 383.27, ALogP 0.78, HBA 5, HBD 5, PSA 147.76, QED 0.29
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: SWSUALNPDWCMMY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 401.72, ALogP 1.6, HBA 4, HBD 5, PSA 138.53, QED 0.39
Compound (SMILES): CN(CCSc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: QWCNOXMFNSYEKF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1.816 nM (pChEMBL 8.739999771118164)
Descriptors: MW 385.32, ALogP 1.1, HBA 5, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): COC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: MCWPKJKVTLRKRK-YUMQZZPRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 333.35, ALogP -2.8, HBA 8, HBD 5, PSA 200.99, QED 0.07
Compound (SMILES): Oc1cc(O)cc(/C=C/c2cc(O)cc(O)c2)c1
InChIKey: NPUWPQJIMKMGDE-OWOJBTEDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested in vitro for the inhibition of protein-tyrosine kinase p56lck using angiotensin I (1.2 mM) and [gamma-32P]-ATP (50 pM)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(F)c1
InChIKey: HNSLZGRIZCCKHZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 446.57, ALogP 5.33, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
InChIKey: UWLIBOKLGCNWFW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.6, ALogP 5.29, HBA 5, HBD 2, PSA 56.17, QED 0.53
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(CCC(C)C)c2ccccc21
InChIKey: FOFLPJDCDGPJMV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 493.65, ALogP 4.71, HBA 4, HBD 2, PSA 84.99, QED 0.5
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: WWRICQDSYZBXSH-HLTSFMKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 166.22, ALogP 1.9, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): C#CCN(c1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1)c1cc(Cl)ccc1Cl
InChIKey: VWDQVVDIPMQNAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.4, ALogP 4.6, HBA 7, HBD 2, PSA 73.75, QED 0.41
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(Cl)cc1
InChIKey: VFTGSSVGPZVFJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.05, ALogP 6.24, HBA 4, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): CC(c1ccc2c(c1)Cc1ccccc1-2)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: QPOLDKMLCWYJNP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 408.55, ALogP 5.37, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CC(C)c1cc(C(C)C)c(CC(=O)NP(=O)(Oc2c(C(C)C)cccc2C(C)C)c2ccccc2)c(C(C)C)c1
InChIKey: GTTOIVPYJFQSGB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 561.75, ALogP 9.56, HBA 3, HBD 1, PSA 55.4, QED 0.24
Compound (SMILES): COP(=O)(NC(=O)Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)Oc1c(C(C)C)cc(Cl)cc1C(C)C
InChIKey: BZACSDGWJPJFEX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 550.12, ALogP 9.45, HBA 4, HBD 1, PSA 64.63, QED 0.28
Compound (SMILES): CN(C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])[C@@H](CCCCN)C(N)=O
InChIKey: IBZDYDRXYTXAPL-UWVGGRQHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.42, ALogP -2.37, HBA 7, HBD 5, PSA 208.99, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCO)CC(C)C
InChIKey: BKGBBIAHTLSMHL-HSZRJFAPSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.64, ALogP 6.12, HBA 5, HBD 3, PSA 105.09, QED 0.12
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
InChIKey: COAUZXWBCIRBQG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.58, ALogP 4.9, HBA 5, HBD 2, PSA 56.17, QED 0.57
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCC(C)C)c2ccccc21
InChIKey: PKSKNVRBWJYWEO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 450.58, ALogP 4.65, HBA 3, HBD 2, PSA 81.75, QED 0.57
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1
InChIKey: CRSRQGVEEUYTNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.94, ALogP 4.23, HBA 7, HBD 3, PSA 82.54, QED 0.47
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonistic activity measured for 5-hydroxytryptamine 2A receptor using [3H]-MDL- 100,907 as radioligand in rat cortical homogenates.
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NCCc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: YZDFADGMVOSVIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat cortical 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 284.15, ALogP 1.82, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(C2CCCCC2)C1=O
InChIKey: NMHFHILPYLHYNH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 575.15, ALogP 6.76, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(C2CCCCC2)C1=O
InChIKey: LQOMWRYSGRSWRX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 540.71, ALogP 6.11, HBA 3, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc3c(=O)c(CO)coc3c2)CC1
InChIKey: VPUQMKNAUIAUNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.48, ALogP 3.79, HBA 6, HBD 1, PSA 79.98, QED 0.43
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: XOZQJBAUFVCEOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.39, ALogP 4.49, HBA 8, HBD 2, PSA 97.54, QED 0.4
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: JYYLGTPFJYJTSA-RBMDBAKPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.43, ALogP 3.18, HBA 5, HBD 3, PSA 99.88, QED 0.55
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: NGWHQWBIMKMHDC-PMERELPUSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 489.62, ALogP 4.65, HBA 5, HBD 0, PSA 65.16, QED 0.33
Compound (SMILES): CN(C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])[C@@H](CCCN)C(N)=O
InChIKey: MOSLFQPVECZYJW-IUCAKERBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.39, ALogP -2.76, HBA 7, HBD 5, PSA 208.99, QED 0.09
Compound (SMILES): CCCCC/C=C\CCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)CC(C)C
InChIKey: PNDFEJQLAHUEBI-ZCPJJFRWSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.56, ALogP 3.64, HBA 5, HBD 1, PSA 87.69, QED 0.16
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIKey: OFGIVLPLQBBJEK-QUARPLMYSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) was determined
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.29, ALogP -0.43, HBA 5, HBD 2, PSA 112.59, QED 0.73
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIKey: OFGIVLPLQBBJEK-NZFPMDFQSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) was determined
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 305.29, ALogP -0.43, HBA 5, HBD 2, PSA 112.59, QED 0.73
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYJXAMPRIJGYPS-UAABGXCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 = 1889 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DKSQEJYZOQNOID-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 484.68, ALogP 6.71, HBA 4, HBD 1, PSA 35.94, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2cccc(Cl)c2)C1=O
InChIKey: GDPDFNXDSFOTHH-NDEPHWFRSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 577.13, ALogP 4.97, HBA 7, HBD 1, PSA 103.49, QED 0.32
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C(F)(F)F)ccc3F)n2)cc1
InChIKey: QYNHHEWCMHMCIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.45, ALogP 4.42, HBA 7, HBD 3, PSA 82.54, QED 0.4
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc(Br)c(N(CCCC(F)(F)F)c3ccccc3)n2)cc1
InChIKey: OHDQHRAKDCCIMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.44, ALogP 5.76, HBA 7, HBD 2, PSA 73.75, QED 0.29
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: YCVPRTHEGLPYPB-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: LRBZQKOFLDXLHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 471.65, ALogP 5.26, HBA 5, HBD 1, PSA 39.18, QED 0.51
Compound (SMILES): CC(CC1CCCC1)N1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(C(C)CC2CCCC2)c2ccccc21
InChIKey: BFTFDRAHMJBMSG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.71, ALogP 6.49, HBA 3, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): CN(C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])[C@@H](CCN)C(N)=O
InChIKey: HCPHDLFJNOIJEE-YUMQZZPRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.37, ALogP -3.15, HBA 7, HBD 5, PSA 208.99, QED 0.09
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1
InChIKey: GFOZGTWUCAGSEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.53, ALogP 4.88, HBA 7, HBD 1, PSA 90.05, QED 0.38