lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2cc(-c3ccc(O)c(O)c3)nc(C)c2cc1OC.Cl
InChIKey: OKDQXZSKQMUSAA-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 311.34, ALogP 3.64, HBA 5, HBD 2, PSA 71.81, QED 0.72
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2ccc(Cl)cc21
InChIKey: CXPIEWAMVILDLK-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 332.81, ALogP 3.6, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIKey: LZBMQZPTLVJZRX-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 536.6, ALogP 2.97, HBA 7, HBD 1, PSA 130.41, QED 0.6
Compound (SMILES): CC1(C)O[C@@H]([C@H](O)[C@@H](CNC(=O)c2ccccc2)c2ccc3c(c2)OCO3)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIKey: HZWJSPQRTMLPAY-DTGGKOQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluorescence intensity analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 543.73
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Cl-]
InChIKey: CUUPIALXJLKAFN-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.56
Compound (SMILES): Oc1cc2c(cc1O)-c1cc3ccc(O)c(O)c3c[n+]1CC2.[Cl-]
InChIKey: NGTAGWUOBIRALS-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 296.3, ALogP 2.17, HBA 4, HBD 4, PSA 84.8, QED 0.38
Compound (SMILES): COc1cc2cc(-c3ccc4ccccc4c3)nc(C)c2cc1OC.Cl
InChIKey: FMAZMAUYKOLLLF-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1b GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 329.4, ALogP 5.38, HBA 3, HBD 0, PSA 31.35, QED 0.51
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCS(N)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIKey: BLAXRRAAILASQD-OAQYLSRUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.59, ALogP 2.21, HBA 7, HBD 2, PSA 156.43, QED 0.57
Compound (SMILES): COc1ccccc1-n1c(-c2cccc(O)c2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JESJFXPQVJLKGX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): COc1ccccc1-n1c(-c2ccc(O)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: KGTFIDITYWRJSR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: TYGOSDVNZPYNSK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 387.37, ALogP 4.26, HBA 4, HBD 4, PSA 98.91, QED 0.41
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: MWVXSMDVRIYRSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant CHK2 by [gamma-33P]ATP based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.52, ALogP 3.73, HBA 6, HBD 4, PSA 117.95, QED 0.36
Compound (SMILES): FCCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIKey: NWOOQMRIUHZAOU-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 345.5, ALogP 5.38, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2ccc(F)cc2)cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc12
InChIKey: YAGDBLVGQCHWPO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.49, ALogP 3.99, HBA 7, HBD 1, PSA 86.32, QED 0.4
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2O)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ODBWHFCQXXSOME-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.4, ALogP 1.75, HBA 9, HBD 3, PSA 126.78, QED 0.38
Compound (SMILES): CC(C)(Sc1ccc(Cl)s1)C(=O)O
InChIKey: YJSKJWHZXLYYGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 236.75, ALogP 3.36, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(Sc1nc2ccc(Br)cc2s1)C(=O)O
InChIKey: QMYQUPKLDISZDZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 318.22, ALogP 3.62, HBA 4, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): C=CCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: HOZKFINJERMBET-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 319.45, ALogP 4.83, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1ccccc1-n1c(-c2ccc(F)cc2)cn2c3c(=O)[nH]c(=O)[nH]c3nc12
InChIKey: OEBWRRQPMBOEOG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 391.36, ALogP 2.47, HBA 6, HBD 2, PSA 97.18, QED 0.49
Compound (SMILES): COc1ccccc1-n1c(-c2ccc([N+](=O)[O-])cc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: CVECIYWHVUKPBR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.4, ALogP 2.25, HBA 9, HBD 1, PSA 129.46, QED 0.34
Compound (SMILES): COc1ccccc1-n1c(-c2ccc(C#N)cc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ZCJBKBXIVRBSBJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.41, ALogP 2.21, HBA 8, HBD 1, PSA 110.11, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CC2)c1)c1ccc(F)cc1
InChIKey: XMAYUKKFZWBWNS-KEFSCGHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 582.7, ALogP 3.14, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CCOc1ccc2nc(SC(C)C(=O)O)sc2c1
InChIKey: VETOKHCXYIEOOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 283.37, ALogP 3.26, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COc1ccccc1-n1c(-c2cccc(C)c2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: GEGZEGKQDJPOIF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 2.65, HBA 7, HBD 1, PSA 86.32, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(-c2ccc(C(=O)O)cc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: XLMNCLSIGDJNBQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.41, ALogP 2.04, HBA 8, HBD 2, PSA 123.62, QED 0.45
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: NZRFZJAHSHAEAC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 330.35, ALogP 3.64, HBA 4, HBD 3, PSA 83.12, QED 0.67
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)O
InChIKey: WLSSFLBYJDWBIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 301.82, ALogP 4.3, HBA 4, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)O
InChIKey: SODWLPSYQPOBRP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 311.43, ALogP 4.04, HBA 5, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCCN3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: VWVDBCDFJIPQEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant CHK2 by [gamma-33P]ATP based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 428.5, ALogP 3.48, HBA 6, HBD 4, PSA 117.95, QED 0.37
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCNCC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: SSEMUNBPSLIYIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant CHK2 by [gamma-33P]ATP based assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.52, ALogP 3.73, HBA 6, HBD 4, PSA 117.95, QED 0.36
Compound (SMILES): COc1ccccc1-n1c(-c2ccc3c(c2)OCO3)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ASFVGEBKDWWVGT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.41, ALogP 2.07, HBA 9, HBD 1, PSA 104.78, QED 0.47
Compound (SMILES): FCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: GLHFPIWMJOHIPT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): OCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: UDRYKCHJHRTSJP-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 337.46, ALogP 4.02, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: PTAFOFYTSGQVHJ-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 321.46, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: DSRGVBKRHCMKHJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.35, ALogP 4.39, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3ccccc3[nH]c12
InChIKey: VWNCOFUKBTYAON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 234.26, ALogP 3.61, HBA 1, HBD 2, PSA 48.65, QED 0.49
Compound (SMILES): NC(=O)c1c[nH]c2c1ccc1c3ccccc3[nH]c12
InChIKey: MXZKCOUOYWSEKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 249.27, ALogP 2.9, HBA 1, HBD 3, PSA 74.67, QED 0.48
Compound (SMILES): O=C(O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIKey: RZBXFBBFXGSOEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 335.84, ALogP 4.87, HBA 4, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: XGLUPLDVBFPXCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant CHK2 by [gamma-33P]ATP based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.5, ALogP 3.34, HBA 6, HBD 4, PSA 117.95, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)c([N+](=O)[O-])c1)C(C)(C)CCC2(C)C
InChIKey: JIXBNHWCTLWSDM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid form human RXRalpha expressed in human Caco-2 cells after 16 hrs
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.47, ALogP 5.54, HBA 3, HBD 1, PSA 80.44, QED 0.56
Compound (SMILES): FCCCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: VCRRGVDRNWQLNT-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.44, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(C)(Sc1nc2cc(Cl)ccc2s1)C(=O)O
InChIKey: DAYFXNPICRLTSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.79, ALogP 3.91, HBA 4, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): C[C@@H](Sc1nc2cc(Cl)ccc2s1)C(=O)O
InChIKey: QTSNMZSKXHZAQF-RXMQYKEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 273.77, ALogP 3.51, HBA 4, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCCC2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1
InChIKey: YXBPEHPZLSDTFM-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 491.65, ALogP 5.74, HBA 5, HBD 0, PSA 55.84, QED 0.3
Compound (SMILES): CC(C)(Sc1nc2cc(Br)ccc2s1)C(=O)O
InChIKey: KNNRSTWUVXDTJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.24, ALogP 4.01, HBA 4, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): C[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)O
InChIKey: QTSNMZSKXHZAQF-YFKPBYRVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 273.77, ALogP 3.51, HBA 4, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: RCJPZVKYTXAIBI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 387.4, ALogP 2.34, HBA 7, HBD 1, PSA 86.32, QED 0.51
Compound (SMILES): O=C(c1c[nH]c2c1ccc1c3ccccc3[nH]c12)C(F)(F)F
InChIKey: IPZURMNMOLTFSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.26, ALogP 4.55, HBA 1, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): CC(C)(Sc1nc2cc(C#N)ccc2s1)C(=O)O
InChIKey: IEMWJRJDDDKIJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 278.36, ALogP 3.12, HBA 5, HBD 1, PSA 73.98, QED 0.87
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1F)C(C)(C)CCC2(C)C
InChIKey: JLOLISLIYVSIJM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid form human RXRalpha expressed in human Caco-2 cells after 16 hrs
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.47, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)c(F)c1)C(C)(C)CCC2(C)C
InChIKey: HLSZUZQZXROBMJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid form human RXRalpha expressed in human Caco-2 cells after 16 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.47, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc12
InChIKey: WDOUVHMZWZOOIH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.5, ALogP 3.85, HBA 7, HBD 1, PSA 86.32, QED 0.42
Compound (SMILES): CCCCn1c(-c2ccccc2OC)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: CTOXFFCHKKGUMS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 2.15, HBA 7, HBD 1, PSA 86.32, QED 0.59
Compound (SMILES): CCCCn1c(-c2ccccc2O)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JYJMRSAZJZIIGK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.38, ALogP 1.85, HBA 7, HBD 2, PSA 97.32, QED 0.58
Compound (SMILES): COc1ccccc1-n1c(-c2cccc(O)c2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: XGJQUHDUEPMZTR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by [gamma33-P]ATP based assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 403.4, ALogP 2.05, HBA 8, HBD 2, PSA 106.55, QED 0.48
Compound (SMILES): Brc1ccc2[nH]c3c(ccc4cc[nH]c43)c2c1
InChIKey: JRPUZUBQJFQSQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 285.14, ALogP 4.56, HBA 0, HBD 2, PSA 31.58, QED 0.47
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3cc(Br)ccc3[nH]c12
InChIKey: KUIXBLRMWNOGNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.15, ALogP 4.38, HBA 1, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): COc1ccc2sc(SC(C)(C)C(=O)O)nc2c1
InChIKey: HCCXGCKRIQEGGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 283.37, ALogP 3.26, HBA 5, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CC(C)(Sc1nc2ccc(Cl)cc2s1)C(=O)O
InChIKey: NMANKIMUONKLOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 287.79, ALogP 3.91, HBA 4, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): FCCCC1OC2(CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: ZGGFCMHHXYXYPA-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.55, ALogP 6.59, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=C(Nc1ncc(-c2ccncc2)[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: RNIRGRORYKVWBR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 396.41, ALogP 4.03, HBA 5, HBD 4, PSA 111.8, QED 0.42
Compound (SMILES): CC(C)(Sc1nc2ccc(Br)cc2s1)C(=O)O
InChIKey: ZGCGIQKSHFUFDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 332.24, ALogP 4.01, HBA 4, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CC(C)(Sc1nc2ccc(C(F)(F)F)cc2s1)C(=O)O
InChIKey: XAVQDXQJEXACIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 321.35, ALogP 4.27, HBA 4, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): COc1ccc2sc(S[C@H](C)C(=O)O)nc2c1
InChIKey: ZODJAFFPCGRBAV-ZCFIWIBFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 269.35, ALogP 2.87, HBA 5, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)N[C@@H]3CCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: GDWNXVSDXMNBPF-UNTBIKODSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant CHK2 by [gamma-33P]ATP based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.47, ALogP 3.09, HBA 6, HBD 4, PSA 117.95, QED 0.4
Compound (SMILES): CC(c1ccccc1)N1CCC2(CC1)OC(CCCF)c1ccccc12
InChIKey: ZAXUCBNRIKRZHS-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 353.48, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CC(C)=CCN1CCC2(CC1)OC(CCCF)c1ccccc12
InChIKey: JOPMQBOGLVNUSY-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 317.45, ALogP 4.76, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(Nc1ncc(-c2ccc(F)cc2)[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: OWMCRLCVNNKMLM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 413.41, ALogP 4.78, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): CCCCN1CCC2(CC1)OC(CCCF)c1ccccc12
InChIKey: PYBOXKUXTUANDS-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 305.44, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCOc1ccc2nc(SC(C)(C)C(=O)O)sc2c1
InChIKey: RMKZGJHQMUZKBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 297.4, ALogP 3.65, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CC(Sc1nc2cc(Cl)ccc2s1)C(=O)O
InChIKey: QTSNMZSKXHZAQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 273.77, ALogP 3.51, HBA 4, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): CC(Sc1nc2cc(Br)ccc2s1)C(=O)O
InChIKey: LSRDDWYDZCDJOD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 318.22, ALogP 3.62, HBA 4, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NC3CCNCC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: CMFHIZUNQUWOKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant CHK2 by [gamma-33P]ATP based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.5, ALogP 3.48, HBA 6, HBD 4, PSA 117.95, QED 0.39
Compound (SMILES): COc1ccc2sc(S[C@@H](C)C(=O)O)nc2c1
InChIKey: ZODJAFFPCGRBAV-LURJTMIESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 269.35, ALogP 2.87, HBA 5, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): CC(Oc1nc(-c2ccc(C(=O)NCC3CCCNC3)cc2)cnc1N)c1c(Cl)cccc1Cl.Cl
InChIKey: CNENNSJMKDJWPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant CHK2 by [gamma-33P]ATP based assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 500.43, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.43
Compound (SMILES): CCCCn1c(-c2ccc(OC)cc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: UHENAVPTMRLSED-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 2.15, HBA 7, HBD 1, PSA 86.32, QED 0.59
Compound (SMILES): CCCCn1c(-c2cccc(O)c2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: FPWVLPXKDRCLHD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.38, ALogP 1.85, HBA 7, HBD 2, PSA 97.32, QED 0.58
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3cc(-c4ccc(F)cc4F)ccc3[nH]c12
InChIKey: BFWHRHJPPAUSLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.34, ALogP 5.56, HBA 1, HBD 2, PSA 48.65, QED 0.4
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(CCCF)c1ccccc12
InChIKey: ZWCDRAZLDQFJFS-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 guinea pig brain membrane after 180 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.55, ALogP 6.16, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: KZEWGAHUIUQCHU-MYHRABSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 692.86, ALogP 0.61, HBA 9, HBD 7, PSA 205.74, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RFLADRGLBBWMFM-QEUNAIBPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: TXTSWSKHKLPWOE-PMUGGPHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: LTJZIZWLFNNFEZ-QEUNAIBPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: OKDLGOPHONZHNJ-PMUGGPHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: KVPIRJOUUUMXDV-QEUNAIBPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: LTZRXOSQFJZWPG-PMUGGPHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: HMCDTANJMSKITE-QEUNAIBPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FWDMWCQXNFZSCZ-PMUGGPHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: BHOPYKPPGCTCPD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by [gamma33-P]ATP based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 401.43, ALogP 2.65, HBA 7, HBD 1, PSA 86.32, QED 0.5
Compound (SMILES): CCCCn1c(-c2ccc(O)cc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: BWEXAEUDNJQREI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 353.38, ALogP 1.85, HBA 7, HBD 2, PSA 97.32, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccncc2[nH]1)c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: LKCMNJFQKGVXII-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.37, ALogP 3.52, HBA 5, HBD 4, PSA 111.8, QED 0.43
Compound (SMILES): COc1ccc2sc(SC(C)C(=O)O)nc2c1
InChIKey: ZODJAFFPCGRBAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as receptor transactivation at by luciferase reporter gene assay
Measurement: EC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 269.35, ALogP 2.87, HBA 5, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1
InChIKey: QJTVTVAQRCRXSM-KRWDZBQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(Nc3ccncc3)nc(N3CCNCC3)n2)cc1
InChIKey: ISYXVFFEJOZHOV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 90.89, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCC(Nc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2
InChIKey: CLUIMLUIPASJQX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.51, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): c1ccc2c(c1)CC(Nc1cc(Nc3ccncc3)nc(N3CCNCC3)n1)C2
InChIKey: AMAAYJNDYUIOGC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.49, ALogP 2.6, HBA 7, HBD 3, PSA 78, QED 0.62
Compound (SMILES): c1ccc2c(c1)CC(Nc1cc(N3CCNCC3)nc(Nc3ccncc3)n1)C2
InChIKey: REBGSWBYORIRGA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.49, ALogP 2.6, HBA 7, HBD 3, PSA 78, QED 0.62
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1
InChIKey: SONMMTHLONHMSH-DEDYPNTBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 295.38, ALogP 4.52, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1
InChIKey: RMGZSIQUVXIPDP-MHWRWJLKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 141.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 255.27, ALogP 2.93, HBA 4, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/N=C/c2cc(OC)ccc2O)cc1
InChIKey: LHTZWZAZKLGYNX-LICLKQGHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 5329 nM (pChEMBL 5.269999980926514)
Descriptors: MW 285.3, ALogP 2.94, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)C(N)CCO)cc1
InChIKey: QJTVTVAQRCRXSM-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): O=C(CCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: KNKJQCHFWAWCLO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 572.2, ALogP 5.86, HBA 5, HBD 1, PSA 69.72, QED 0.35
Compound (SMILES): O=S(=O)(CCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: OJJXSTUFZUNQQP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 608.25, ALogP 5.28, HBA 6, HBD 1, PSA 86.79, QED 0.34
Compound (SMILES): c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)cc(N3CCNCC3)n1)C2
InChIKey: SFPXEDGUVBYUGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.49, ALogP 2.6, HBA 7, HBD 3, PSA 78, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CN(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IAHYHCFVFBNLJM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 498.72, ALogP 6.03, HBA 4, HBD 0, PSA 30.03, QED 0.34
Compound (SMILES): NS(=O)(=O)CC/N=C/c1ccccc1
InChIKey: TZIDZFKPPIWVBP-DHZHZOJOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 212.27, ALogP 0.39, HBA 3, HBD 1, PSA 72.52, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(/C=N/CCS(N)(=O)=O)cc1
InChIKey: KYYQVPLISNAOAE-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 268.38, ALogP 1.69, HBA 3, HBD 1, PSA 72.52, QED 0.84
Compound (SMILES): NS(=O)(=O)CC/N=C/c1ccc(O)cc1
InChIKey: IDKQYIBAMQLGRT-YRNVUSSQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 228.27, ALogP 0.1, HBA 4, HBD 2, PSA 92.75, QED 0.72
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(-c3ccccc3)ncc21
InChIKey: LSEUGCSNKVUOIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.52, ALogP 5.05, HBA 6, HBD 0, PSA 72.12, QED 0.43
Compound (SMILES): O=C(NCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: BYQQBZFUEDMIQC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 559.16, ALogP 4.88, HBA 5, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QNBKVIWIMHNHRZ-XDHOZWIPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.43, ALogP 3.38, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): COc1ccc(O)c(/C=N/CCS(N)(=O)=O)c1
InChIKey: VWRKAXUYRBPCCK-KPKJPENVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 258.3, ALogP 0.11, HBA 5, HBD 2, PSA 101.98, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NC3CCC3)CC2)c(OC)c1
InChIKey: YLVPPCIRFCDKTO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.77, ALogP 3.54, HBA 7, HBD 1, PSA 105.25, QED 0.46