lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: In vitro activity at Ionotropic glutamate receptor using cortical wedge assays in rat brain synaptosoma
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CCCCc1nc2ccc(C(C)(C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GEDKMLMAFXQWGA-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.6, ALogP 4.86, HBA 7, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): CCN(CCCN1CCCCC1)c1ccnc2ccccc12
InChIKey: IHXVMTQOYIUZHB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 297.45, ALogP 3.94, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: XTJXDIBDHVAUKE-ATGAETPHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1335.58
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: GPMXUUPHFNMNDH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory constant for cytochrome P450 2D6
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): Nc1nc(O)c2[nH]c(SCc3ccc(Cl)cc3)nc2n1
InChIKey: MVZVAYOBERRXEC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 307.77, ALogP 2.59, HBA 6, HBD 3, PSA 100.71, QED 0.64
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)c3ccccc3nc2c1
InChIKey: NXTOUTQSWQTEPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 319.45, ALogP 4.68, HBA 3, HBD 1, PSA 28.16, QED 0.55
Compound (SMILES): Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: AYHUGSDYEPBTFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to Dopamine receptor D2 was determined
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.45, ALogP 6.32, HBA 5, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
InChIKey: IYGYMKDQCDOMRE-ZWKOTPCHSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: Percent displacement of [3H]GABA at Gamma-aminobutyric acid receptor in rat brain membranes at 0.01 uM
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.36, ALogP 2.58, HBA 7, HBD 0, PSA 66.46, QED 0.72
Compound (SMILES): Nc1nc(O)c2ncc(-c3ccccc3)nc2n1
InChIKey: RDYYLNCQGKSABF-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 239.24, ALogP 1.37, HBA 6, HBD 2, PSA 97.81, QED 0.67
Compound (SMILES): CCCCc1nc2ccc(C(CC)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DGPXDQDRMMOLQQ-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.63, ALogP 5.73, HBA 7, HBD 1, PSA 98.58, QED 0.26
Compound (SMILES): Oc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: BURBAFXROHRDAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 343.39, ALogP 4.66, HBA 5, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: RARTTYYZTRKYDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 357.41, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): CCCCc1nc2ccc(C(O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VPYMDXUSIYFZJY-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.65, ALogP 5.71, HBA 7, HBD 2, PSA 109.58, QED 0.27
Compound (SMILES): Cc1cnc2nc(N)nc(O)c2n1
InChIKey: UDOGNMDURIJYQC-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 177.17, ALogP 0.02, HBA 6, HBD 2, PSA 97.81, QED 0.59
Compound (SMILES): Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIKey: HWYHZTIRURJOHG-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 177.16, ALogP -0.2, HBA 3, HBD 3, PSA 91.74, QED 0.49
Compound (SMILES): CCCc1c(OCC(O)COc2cccc(NC(=O)C(=O)OCC)c2C#N)ccc(C(C)=O)c1O
InChIKey: YVWIVKLECIZSHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 484.51, ALogP 2.74, HBA 9, HBD 3, PSA 155.18, QED 0.25
Compound (SMILES): CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21
InChIKey: ZGEGOFCLSWVVKG-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.37, ALogP 3.16, HBA 7, HBD 0, PSA 78.22, QED 0.57
Compound (SMILES): CS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F
InChIKey: XUAWYHMIPSETPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 616.66, ALogP 5.55, HBA 8, HBD 1, PSA 110.72, QED 0.18
Compound (SMILES): CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1
InChIKey: DQHJYYALMHIEAH-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 208.22, ALogP 0.28, HBA 3, HBD 3, PSA 94.4, QED 0.68
Compound (SMILES): C=C(C)c1ccc(O)cc1
InChIKey: JAGRUUPXPPLSRX-UHFFFAOYSA-N
Target: Lignostilbene alpha, beta-dioxygenase (SINGLE PROTEIN), Sphingomonas paucimobilis
UniProt: O87171
Assay: Inhibitory concentration against Lignostilbene-alpha, beta-dioxygenase (LSD) was determined in 2 mL of 50 mM HCl buffer containing 4 microg enzyme/mL at 30 degree C
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 134.18, ALogP 2.43, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CCCCc1nc2ccc(C(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BWEPYZHEFBWAPC-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.6, ALogP 5.34, HBA 7, HBD 1, PSA 98.58, QED 0.3
Compound (SMILES): c1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: ONLSHDMBVNRMPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 361.49, ALogP 5.23, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): CCCCc1nc2ccc(C(C)(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XZCUIMYYMKTCBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 508.63, ALogP 5.52, HBA 7, HBD 1, PSA 98.58, QED 0.28
Compound (SMILES): C/C(=C\c1ccccc1)c1ccccc1
InChIKey: OVZXISBUYCEVEV-OUKQBFOZSA-N
Target: Lignostilbene alpha, beta-dioxygenase (SINGLE PROTEIN), Sphingomonas paucimobilis
UniProt: O87171
Assay: Inhibitory concentration against Lignostilbene-alpha, beta-dioxygenase (LSD) was determined in 2 mL of 50 mM HCl buffer containing 4 microg enzyme/mL at 30 degree C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.28, ALogP 4.25, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): Oc1ccc(/C(F)=C/c2ccccc2)cc1
InChIKey: QVLSDAQNDDYLDE-UVTDQMKNSA-N
Target: Lignostilbene alpha, beta-dioxygenase (SINGLE PROTEIN), Sphingomonas paucimobilis
UniProt: O87171
Assay: Inhibitory concentration against Lignostilbene-alpha, beta-dioxygenase (LSD) was determined in 2 mL of 50 mM HCl buffer containing 4 microg enzyme/mL at 30 degree C
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 214.24, ALogP 3.86, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CCCCc1nc2ccc(C(C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KDLNJNMOANMIEJ-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.57, ALogP 4.69, HBA 7, HBD 2, PSA 109.58, QED 0.33
Compound (SMILES): COC(=O)C1=CNC(C)C2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIKey: QRQPCYRAKCACCD-ZMPDQFNMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 351.45, ALogP 2.75, HBA 4, HBD 2, PSA 57.36, QED 0.78
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: YNAWKCAJCGIVQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 520.66, ALogP 4.75, HBA 8, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: ATQGWVKUEJVILJ-NNCQYVRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: ATQGWVKUEJVILJ-ARLUFQQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(N)=O)NC1=O
InChIKey: AAMCVRWFZKNHTH-GILCVNLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1317.57
Compound (SMILES): c1ccc2c(NCCCCCN3CCCCC3)ccnc2c1
InChIKey: YCYKTSCPZUNWHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 297.45, ALogP 4.3, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@H]2C=[N+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIKey: GLAUMTZDPSIAGG-XJTZBENFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 351.43, ALogP 2.96, HBA 3, HBD 1, PSA 54.33, QED 0.63
Compound (SMILES): Oc1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2n1
InChIKey: TWVVPCKICJVNIT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.4, ALogP 3.81, HBA 5, HBD 1, PSA 60.17, QED 0.58
Compound (SMILES): Clc1ccc2c(NCCCCCCCN3CCCCC3)ccnc2c1
InChIKey: ZEDMMBOZJOBNAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 359.95, ALogP 5.74, HBA 3, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(O)c1
InChIKey: SQJDIVYCVVFMOZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 302.37, ALogP 4.2, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): CCCCc1nc2ccc(C(OC)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AEFISCXKEDAXEG-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.67, ALogP 6.37, HBA 7, HBD 1, PSA 98.58, QED 0.21
Compound (SMILES): Clc1ccc2c(NCCCCCCCCN3CCCCC3)ccnc2c1
InChIKey: HOHHBBVPNOOKBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 373.97, ALogP 6.13, HBA 3, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): NNC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: IUDHWGKGJUROAJ-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 193.18, ALogP 0.91, HBA 2, HBD 3, PSA 70.91, QED 0.36
Compound (SMILES): Nc1nc2nccnc2c(=O)[nH]1
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 163.14, ALogP -0.7, HBA 5, HBD 2, PSA 97.55, QED 0.53
Compound (SMILES): Nc1cccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)c1
InChIKey: ZHNRRDSELDXVDH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.47, ALogP 2.75, HBA 5, HBD 2, PSA 71.49, QED 0.67
Compound (SMILES): C=CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: GTVAUHXUMYENSK-XPZBDPFPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 705.8, ALogP 6.15, HBA 10, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): CCC[C@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: JFVHVNKZLUZFFI-YHFVJFFQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 588.21, ALogP 9.19, HBA 4, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): C/C(=C\c1ccc(O)cc1)c1ccccc1
InChIKey: ZHWPZQPCZKOLIW-VAWYXSNFSA-N
Target: Lignostilbene alpha, beta-dioxygenase (SINGLE PROTEIN), Sphingomonas paucimobilis
UniProt: O87171
Assay: Inhibitory concentration against Lignostilbene-alpha, beta-dioxygenase (LSD) was determined in 2 mL of 50 mM HCl buffer containing 4 microg enzyme/mL at 30 degree C
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 210.28, ALogP 3.95, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): C/C(=C/c1ccccc1)c1ccccc1
InChIKey: OVZXISBUYCEVEV-SEYXRHQNSA-N
Target: Lignostilbene alpha, beta-dioxygenase (SINGLE PROTEIN), Sphingomonas paucimobilis
UniProt: O87171
Assay: Inhibitory concentration against Lignostilbene alpha beta-dioxygenase (LSD) was determined in 2 mL of 50 mM HCl buffer containing 4 microg enzyme/mL at 30 degree C
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 194.28, ALogP 4.25, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): C/C(=C/c1ccc(O)cc1)c1ccccc1
InChIKey: ZHWPZQPCZKOLIW-QXMHVHEDSA-N
Target: Lignostilbene alpha, beta-dioxygenase (SINGLE PROTEIN), Sphingomonas paucimobilis
UniProt: O87171
Assay: Inhibitory concentration against Lignostilbene alpha beta-dioxygenase (LSD) was determined in 2 mL of 50 mM HCl buffer containing 4 microg enzyme/mL at 30 degree C
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 210.28, ALogP 3.95, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccccc1CCC(SCCC(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: AYALXHDNJCXBNR-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 571.12, ALogP 6, HBA 6, HBD 2, PSA 119.58, QED 0.21
Compound (SMILES): C[C@@H](CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-JBGRJTRNSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCC1
InChIKey: YFOWKTXUYSMIRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 304.46, ALogP 3.5, HBA 4, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): C=CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: GTVAUHXUMYENSK-AWZUCMKVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 705.8, ALogP 6.15, HBA 10, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): O=c1c(-c2ccccc2)nccn1C(CN1CCCC1)c1ccccc1
InChIKey: OCWVGZOWVIJLAB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 345.45, ALogP 3.6, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2Cl)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: SYKGXHAZDBBSHW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.35, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): Nc1cc(CSc2ccccc2)c2nc(N)nc(O)c2c1
InChIKey: BFQQUBLIUNMFTG-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 298.37, ALogP 2.79, HBA 6, HBD 3, PSA 98.05, QED 0.51
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C)C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: NDOCMFOFQQGROG-DURDWXRJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 707.82, ALogP 6.23, HBA 10, HBD 1, PSA 139.29, QED 0.16
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GXAFMKJFWWBYNW-ZYWOQNTESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 719.83, ALogP 6.38, HBA 10, HBD 1, PSA 139.29, QED 0.15
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)c2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: QQZLALCZNWXPLL-CLVITIIGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 589.69, ALogP 5.57, HBA 7, HBD 1, PSA 111.6, QED 0.26
Compound (SMILES): CCCCc1nc2ccc(COC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KVRRSGOSFZSQPR-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.57, ALogP 4.78, HBA 7, HBD 1, PSA 98.58, QED 0.33
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)C(c2ccccc2)c2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: UCQDOECKWCPDTC-JEFWXSHNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 651.76, ALogP 6.6, HBA 7, HBD 1, PSA 111.6, QED 0.15
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C)C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: NDOCMFOFQQGROG-KKJSRENLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 707.82, ALogP 6.23, HBA 10, HBD 1, PSA 139.29, QED 0.16
Compound (SMILES): c1ccc2c(c1)[n-]c1c3[n+](ccc12)CC1CCCCC1C3
InChIKey: DMZFHYNTTBDYHR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 276.38, ALogP 3.6, HBA 0, HBD 0, PSA 17.98, QED 0.57
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: FEBHFORUGPWOLH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.46, ALogP 5.22, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: NKJJNXZVPZHGIR-ICYKMPLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 628.73, ALogP 0.64, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: SLXJQGKPHAGFLG-XFTNXAEASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 628.73, ALogP 0.64, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCCN1CCCCC1
InChIKey: UOTVBAFVZJPADP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 332.47, ALogP 3.53, HBA 5, HBD 0, PSA 42.31, QED 0.76
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCCC1
InChIKey: VMNMHNKWKQYHRC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 318.44, ALogP 3.14, HBA 5, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): Cc1csc2c(O)c3c(=O)[nH][nH]c(=O)c3nc12
InChIKey: OSQOMOCFTLAJEP-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 249.25, ALogP 0.84, HBA 5, HBD 3, PSA 98.84, QED 0.55
Compound (SMILES): CCC(CSC(CCc1ccccc1C#N)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: MVRCQMXDPGAQFU-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 543.13, ALogP 8.06, HBA 4, HBD 1, PSA 73.98, QED 0.2
Compound (SMILES): CCC(=O)c1ccc2c(c1)oc(=O)n2CCCN1CCCCC1
InChIKey: UUIUKURBZCYZSJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 316.4, ALogP 3.06, HBA 5, HBD 0, PSA 55.45, QED 0.77
Compound (SMILES): C[C@H](CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-ZCEPHGTNSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2cccc(N=C=S)c2)C1
InChIKey: WTWCYPGMQVAHAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was tested for binding affinity against Dopamine receptor D1 using 1 nM [3H]SCH-23390 as the radioligand.
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 344.87, ALogP 4.4, HBA 4, HBD 1, PSA 35.83, QED 0.65
Compound (SMILES): CCCCc1nc2ccc(C(O)CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SEJMGRVHQSOQHZ-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.57, ALogP 3.66, HBA 8, HBD 3, PSA 129.81, QED 0.28
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: CEIJFEGBUDEYSX-FZDBZEDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to Dopamine receptor D2 was determined
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 383.5, ALogP 1.41, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc(O)c2C[C@H]1C
InChIKey: RGZPLWVASVRKAR-CZUORRHYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1ccccc1
InChIKey: NDHJVWMMRYNVOM-RAVAVGQKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 603.71, ALogP 5.96, HBA 7, HBD 1, PSA 111.6, QED 0.22
Compound (SMILES): O=c1c(-c2ccccc2)ccnn1C(CN1CCCC1)c1ccccc1
InChIKey: ZQDCQWNIDZCDEA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.45, ALogP 3.6, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): O=c1c(-c2ccccc2)cncn1C(CN1CCCC1)c1ccccc1
InChIKey: HRAJKYKDOGNEMT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 345.45, ALogP 3.6, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIKey: ITYXRJDDBZMFAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to Dopamine receptor D2 was determined
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 287.82, ALogP 1.65, HBA 6, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)c2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: QQZLALCZNWXPLL-DMBAQLKUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 589.69, ALogP 5.57, HBA 7, HBD 1, PSA 111.6, QED 0.26
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2CC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GXAFMKJFWWBYNW-PZWBPPBVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 719.83, ALogP 6.38, HBA 10, HBD 1, PSA 139.29, QED 0.15
Compound (SMILES): CCC(=O)c1ccc2c(c1)oc(=O)n2CCN1CCCCC1
InChIKey: MCMOXYXGAKGLRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 302.37, ALogP 2.67, HBA 5, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): C[C@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-QTNHERPISA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): Nc1c2c(O)nc(O)cc2nn1CCO
InChIKey: BFKKLRUEGFHYIL-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 210.19, ALogP -0.58, HBA 7, HBD 4, PSA 117.42, QED 0.53
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c2ccccc2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: POAFNNRQISTGEJ-UDLMRQPSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 657.8, ALogP 7.13, HBA 7, HBD 1, PSA 111.6, QED 0.18
Compound (SMILES): F/C(=C\c1ccccc1)c1ccccc1
InChIKey: CYYFUQKVNOPWKY-KAMYIIQDSA-N
Target: Lignostilbene alpha, beta-dioxygenase (SINGLE PROTEIN), Sphingomonas paucimobilis
UniProt: O87171
Assay: Inhibitory concentration against Lignostilbene-alpha, beta-dioxygenase (LSD) was determined in 2 mL of 50 mM HCl buffer containing 4 microg enzyme/mL at 30 degree C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.24, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): CN1CCN(c2nc3ccccc3c(Cl)c2Sc2ccccc2)CC1
InChIKey: IKVYRMAXMYKCCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to Dopamine receptor D2 was determined
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.92, ALogP 4.79, HBA 4, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: FFGPTBGBLSHEPO-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 236.27, ALogP 3.39, HBA 1, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2Cl)cncn1C(CN1CCCC1)c1ccccc1
InChIKey: QYHVPBIPLXLQGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.34, ALogP 4.9, HBA 4, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-LHAVAQOQSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: HXRSYJPZHHJNPY-GCXHJFECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 642.76, ALogP 1.03, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): CNc1nc(Cl)c(Sc2ccccc2)c(N2CCN(C)CC2)n1
InChIKey: FXWLTAOMDAMINN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to Dopamine receptor D2 was determined
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 349.89, ALogP 3.07, HBA 6, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(N2CCN(C)CC2)n1
InChIKey: JXJXUPSKYPWNKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to Dopamine receptor D2 was determined
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.32, ALogP 3.99, HBA 5, HBD 0, PSA 32.26, QED 0.76
Compound (SMILES): O=C([O-])CCSC(CCc1ccccc1-c1nc[nH]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: JVFJMSYVXAYOAZ-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 559.09, ALogP 7.13, HBA 6, HBD 2, PSA 100.99, QED 0.17
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AKLNDWRVJOAYFT-HFLBTKGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 614.7, ALogP 0.25, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UYMRSRTZOVHZOJ-OJJQZRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 0.881 nM (pChEMBL 9.050000190734863)
Descriptors: MW 578.67, ALogP -0.51, HBA 7, HBD 6, PSA 182.96, QED 0.27
Compound (SMILES): C[C@@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-PMTXVBLXSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1
InChIKey: RYSXPMOVLAPQGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 304.42, ALogP 2.75, HBA 5, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2ccccc2)C(C)C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LCRNDTPQUQXLMU-DKSGGHMKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 617.74, ALogP 6.21, HBA 7, HBD 1, PSA 111.6, QED 0.21
Compound (SMILES): CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: XCCRAOPQCACRFC-RAVAVGQKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 693.79, ALogP 5.99, HBA 10, HBD 1, PSA 139.29, QED 0.17
Compound (SMILES): CCC[C@@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: VJMYLKNTGZJGFQ-AWZUCMKVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 707.82, ALogP 6.38, HBA 10, HBD 1, PSA 139.29, QED 0.15
Compound (SMILES): CCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: VJMYLKNTGZJGFQ-XPZBDPFPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 707.82, ALogP 6.38, HBA 10, HBD 1, PSA 139.29, QED 0.15
Compound (SMILES): COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c2ccccc2)C(C)C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LCRNDTPQUQXLMU-LDOMJKSJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 617.74, ALogP 6.21, HBA 7, HBD 1, PSA 111.6, QED 0.21
Compound (SMILES): Cn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21
InChIKey: NOEMWSDYOPTWHP-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 253.26, ALogP 2.36, HBA 4, HBD 0, PSA 52.21, QED 0.66
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1C=CC=CC=N1)c1ccccc1
InChIKey: YITOFYWWKAQJCU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.45, ALogP 5.49, HBA 4, HBD 0, PSA 37.6, QED 0.53
Compound (SMILES): Cc1cc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)ccc1F
InChIKey: UNBJJYRROPIINM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 392.47, ALogP 3.62, HBA 4, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): CCC1CN2CCC1CC2C(O)c1ccnc2ccccc12
InChIKey: WFJNHVWTKZUUTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.41, ALogP 3.39, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CN(C)CCn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21
InChIKey: MSDCLJKAAVORFZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for the affinity on sigma 1 receptor using [3H]- pentazocine as radioligand
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.35, ALogP 2.39, HBA 5, HBD 0, PSA 55.45, QED 0.68
Compound (SMILES): C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): O=c1c(-c2ccc(F)cc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: VUMJGYVMLYLAEA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.45, ALogP 3.31, HBA 4, HBD 1, PSA 45.47, QED 0.74