lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3cc(F)ccc3C)C2)cn1
InChIKey: MKZDOQYJCPTCKZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.4, ALogP 2.69, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: DFZZGJMXAGYQAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 495.47, ALogP 4.9, HBA 7, HBD 2, PSA 106.85, QED 0.41
Compound (SMILES): Oc1cccc(-c2nc(C3=CCOCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: HOKDCTJUGJPQRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.41, ALogP 3.99, HBA 6, HBD 1, PSA 73.06, QED 0.59
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(F)cc2)CC1
InChIKey: NRBGNCRZFNKUSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 397.28, ALogP 4.89, HBA 2, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: PZSLZMYTWPDNGQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.73, ALogP 5.4, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KXSZHUYAHSPJGP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.28, ALogP 5.65, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): N#Cc1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: BBUGXHIGCLAOLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 404.3, ALogP 4.62, HBA 3, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): N#Cc1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1
InChIKey: QZDMPTHQVGIHBF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 404.3, ALogP 4.62, HBA 3, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DZOUMAUJJDVJHY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 533.57, ALogP 7.71, HBA 4, HBD 0, PSA 56.26, QED 0.22
Compound (SMILES): N=C(NO)N1N=C(c2ccccc2O)CC1c1ccccc1O
InChIKey: KHBNTJSDDOWUHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 312.33, ALogP 2.16, HBA 5, HBD 5, PSA 112.17, QED 0.33
Compound (SMILES): c1ccc(-c2ccc(N3C[C@H]4CN(Cc5cccnc5)C[C@H]4C3)nn2)cc1
InChIKey: KWISDALZLQQZFR-BGYRXZFFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in xenopus oocytes assessed as induction of Ca2+ current
Measurement: EC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 357.46, ALogP 3.11, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)cc(F)c2)C1
InChIKey: IJHZJMZVCBIPPG-DCEDVJGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 524.65, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)cc(Cl)c2)C1
InChIKey: YSVOUYNGWGGLQG-DCEDVJGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 541.11, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(=O)O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: HRCBWCKPBWZCRB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 487.46, ALogP 5.81, HBA 5, HBD 1, PSA 93.56, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DHCPTZAZDOXILJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 468.46, ALogP 5.99, HBA 5, HBD 0, PSA 80.05, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-n4cnnn4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: NLXFYNCHNZGZBT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 5294 nM (pChEMBL 5.28000020980835)
Descriptors: MW 511.49, ALogP 5.09, HBA 8, HBD 0, PSA 99.86, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: RKGUCTQUPQWZOT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 472.49, ALogP 5.58, HBA 5, HBD 1, PSA 82.28, QED 0.41
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
InChIKey: PLAXNJZZHKHVHY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.43, ALogP 2.53, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: HNIFCPBQMKPRCX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.84, ALogP 2.88, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIKey: TVDHOONBSNHWKJ-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in APP-overexpressing CHO cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 517.67, ALogP 4.56, HBA 6, HBD 3, PSA 92.71, QED 0.44
Compound (SMILES): Oc1cccc(-c2nc(C3CCOCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: FWNNYNPGUOAOCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 372.43, ALogP 4.08, HBA 6, HBD 1, PSA 73.06, QED 0.59
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIKey: IPWXWKUTJBMKOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 380.47, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIKey: DRQLIZARSVBQMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 398.46, ALogP 4.25, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIKey: XODBIHJLJPZWEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.52, ALogP 5.81, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1)Nc1cccnc1
InChIKey: SWBBUJJFFCMXKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.51, ALogP 5.2, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): N#Cc1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: SEUHLALYVABNFZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 404.3, ALogP 4.62, HBA 3, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: CCSBSLCFIWORGS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 457.38, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1
InChIKey: ZEPNGNWMMYJWPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 457.38, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: VTJDLSKJFMRALX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 457.38, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: JSELRXBBTMAUEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 436.34, ALogP 4.11, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3
InChIKey: ZLNFUFOORAFJJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 497.57, ALogP 4.67, HBA 3, HBD 2, PSA 74.43, QED 0.41
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: HLUXTZQWSRDLAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.44, ALogP 3.08, HBA 3, HBD 3, PSA 66.15, QED 0.6
Compound (SMILES): CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIKey: XTSOIKPIGSXYHG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.46, ALogP 3.42, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIKey: LBJTUHVRXHPERP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.65
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: SYWUIAOLWMUYTP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 483.57, ALogP 4.68, HBA 7, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIKey: POVKMUXXHHNJIG-CECLQJIQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.59, ALogP 5.66, HBA 6, HBD 3, PSA 126.46, QED 0.25
Compound (SMILES): Clc1ccc(CN2C[C@@H]3CN(c4ccc(-c5ccccc5)nn4)C[C@@H]3C2)cn1
InChIKey: MHYRUAVUYIIOBC-KDURUIRLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in xenopus oocytes assessed as induction of Ca2+ current
Measurement: EC50 = 11770 nM (pChEMBL 4.929999828338623)
Descriptors: MW 391.91, ALogP 3.76, HBA 5, HBD 0, PSA 45.15, QED 0.63
Compound (SMILES): c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: MVNKQGSBHALAEG-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from rat brain alpha4beta2 nAChR
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N
InChIKey: FEZQZQTWDYTJPE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 271.36, ALogP 2.25, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): CN1C(=O)C(C2CCCCC2)(C2CCCCC2)N=C1N
InChIKey: IAMIFCZOYVOTFD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 277.41, ALogP 2.67, HBA 3, HBD 1, PSA 58.69, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(=N)N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: ORZCTXQPXYCOAF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 5133 nM (pChEMBL 5.289999961853027)
Descriptors: MW 485.49, ALogP 5.4, HBA 5, HBD 2, PSA 106.13, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: BHOVYPMEYZFYON-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.46, ALogP 5.35, HBA 5, HBD 1, PSA 99.35, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: OXAVBDIDWNTRGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.92, ALogP 5.87, HBA 5, HBD 1, PSA 99.35, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: CKHYMMLNOQQEMV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.5, ALogP 5.61, HBA 5, HBD 1, PSA 99.35, QED 0.37
Compound (SMILES): COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
InChIKey: GCZHKZTYTMTFGU-JHOUSYSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in APP-overexpressing CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.76, ALogP 5.52, HBA 6, HBD 4, PSA 91.85, QED 0.28
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1
InChIKey: BPPQVJDWSGXVBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 429.51, ALogP 5.2, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)/N=c2/[nH]cc(Br)s2)cc1
InChIKey: XFLQMYNYRPUILJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.26, ALogP 2.15, HBA 4, HBD 2, PSA 91.39, QED 0.84
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: UGGXZOFPTPJQCH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.26, ALogP 2.72, HBA 5, HBD 2, PSA 88.16, QED 0.86
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: BQEKEXJQGDNDDF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.28, ALogP 3.03, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): CCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: CDARLLLKPJHKBU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.28, ALogP 2.98, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: QJEFYFDXCLXWGY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 472.39, ALogP 3.65, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: SJFWZPJFJSGSAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 423.3, ALogP 4.44, HBA 3, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: PSGSPCJHCOUEEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 8558 nM (pChEMBL 5.070000171661377)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: YJQYGQPSFWVGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.53, ALogP 4.2, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIKey: KRRWQWFEECDVMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 433.53, ALogP 4.34, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: TZUJORCXGLGWDV-DZBJMWFRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: WCPKEBYJPDOASM-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 756.59, ALogP 5.78, HBA 10, HBD 2, PSA 129.98, QED 0.16
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: FUDQNOGEMXSUSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2[C@@H]1COc1cccnc1
InChIKey: XXFPUZNLBBEBHL-CBQOVEMMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in xenopus oocytes assessed as induction of Ca2+ current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.49, ALogP 2.98, HBA 6, HBD 0, PSA 54.38, QED 0.67
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2[C@H]1COc1cccnc1
InChIKey: XXFPUZNLBBEBHL-KAGYGMCKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in xenopus oocytes assessed as induction of Ca2+ current
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.49, ALogP 2.98, HBA 6, HBD 0, PSA 54.38, QED 0.67
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: GRTNSMJZOUBADB-YTOTVDJJSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 3.84, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1nn(C/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FSOFHLFLALDBIC-VMMSNCAXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 4.2, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): CN1C(=O)C(c2cccc(NC(=O)c3ccco3)c2)(C2CCCCC2)N=C1N
InChIKey: JSEJOHYXWOWWPR-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.45, ALogP 3.09, HBA 5, HBD 2, PSA 100.93, QED 0.85
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: CZSNUKITORTJBZ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.48, ALogP 3.4, HBA 5, HBD 2, PSA 100.93, QED 0.83
Compound (SMILES): CN1C(=O)C(c2cccc(NC(=O)c3cccn3C)c2)(C2CCCCC2)N=C1N
InChIKey: BLPHJRSVVFXPQF-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.49, ALogP 2.84, HBA 5, HBD 2, PSA 92.72, QED 0.84
Compound (SMILES): CCCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: AQMDTMDYMXRAFN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.47, ALogP 2.99, HBA 4, HBD 2, PSA 87.79, QED 0.85
Compound (SMILES): COCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: VAZKQVYVSGKYLY-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.44, ALogP 1.83, HBA 5, HBD 2, PSA 97.02, QED 0.84
Compound (SMILES): CCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JSBIMLQXMQAXBB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.53, ALogP 6, HBA 5, HBD 1, PSA 99.35, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: BYZAOZSASXJAQT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.53, ALogP 5.99, HBA 5, HBD 1, PSA 99.35, QED 0.34
Compound (SMILES): Cc1cccc2c(-c3cccc(Oc4cccc(S(C)(=O)=O)c4)c3)c(C(N)=O)cnc12
InChIKey: XBDCCVVGSIGGTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.5, ALogP 4.5, HBA 5, HBD 1, PSA 99.35, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(F)cccc34)c2)c1
InChIKey: POECRYKCKXHVLF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 436.46, ALogP 4.34, HBA 5, HBD 1, PSA 99.35, QED 0.5
Compound (SMILES): Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O
InChIKey: DLWWAEZPTACWPK-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in APP-overexpressing CHO cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 543.71, ALogP 5.05, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): COCc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O
InChIKey: ULGBSRGDBHJMRG-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in APP-overexpressing CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 573.73, ALogP 4.88, HBA 7, HBD 3, PSA 101.94, QED 0.35
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ncc(Br)s1
InChIKey: XOUHCSDCASEPBI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 376.26, ALogP 2.72, HBA 5, HBD 2, PSA 88.16, QED 0.86
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: VRHXEPNJEQXSSS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.68, ALogP 3.07, HBA 5, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(OC(F)F)c1
InChIKey: CSQRTNQHFALVNU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.24, ALogP 3.02, HBA 6, HBD 2, PSA 97.39, QED 0.76
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: VJVHUPIOHBGTKO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.23, ALogP 3.31, HBA 6, HBD 2, PSA 97.39, QED 0.75
Compound (SMILES): CC(C)c1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: AWYTUEYYWYQHLN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.31, ALogP 3.54, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): Nc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1
InChIKey: ADIMXNMWUQPSQV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.25, ALogP 2, HBA 6, HBD 3, PSA 114.18, QED 0.71
Compound (SMILES): OCc1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: GSYUMLARWMDMOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 7972 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.35, ALogP 1.35, HBA 6, HBD 2, PSA 87.16, QED 0.76
Compound (SMILES): NC(=O)c1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: QEHPHKANKFCIMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 0.96, HBA 6, HBD 2, PSA 110.02, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: ZGRFVCAKILQHFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.41, ALogP 1.26, HBA 7, HBD 1, PSA 101.07, QED 0.75
Compound (SMILES): c1cc2ccc(-c3nc(N4CCOCC4)c4nc[nH]c4n3)cc2[nH]1
InChIKey: LYJKHCYTQHFQLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 7371 nM (pChEMBL 5.130000114440918)
Descriptors: MW 320.36, ALogP 2.34, HBA 5, HBD 2, PSA 82.72, QED 0.59
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCCO4)nc2[nH]1
InChIKey: NQIWEABOQZQMOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 7582 nM (pChEMBL 5.119999885559082)
Descriptors: MW 339.36, ALogP 1.63, HBA 7, HBD 1, PSA 85.39, QED 0.76
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3
InChIKey: DSNDRFNBUJSXEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.54, ALogP 4.63, HBA 3, HBD 2, PSA 74.43, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCNC3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIKey: RQESDRFAXQLNBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.46, ALogP 2.81, HBA 4, HBD 3, PSA 89.94, QED 0.59
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: ZNNJFEULXHWOFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 380.45, ALogP 1.96, HBA 8, HBD 2, PSA 88.33, QED 0.72
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)c1
InChIKey: WUPWZRMJIIYLMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 471.57, ALogP 3.27, HBA 9, HBD 1, PSA 92.43, QED 0.47
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(N6CCOCC6)nc5)CC4)c3n2)c1
InChIKey: AVZGSICCQIZYHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 556.67, ALogP 3.1, HBA 11, HBD 1, PSA 104.9, QED 0.38
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cncc(Cl)c5)CC4)c3n2)c1
InChIKey: FCTIIYYWTWBECW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.01, ALogP 3.92, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): Cc1nn(S(=O)(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: ZMMBHROVKDGNDE-HVMBIVEYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.44, ALogP 3.34, HBA 4, HBD 0, PSA 51.96, QED 0.87
Compound (SMILES): Cc1nn(C(=O)CCc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: WTJVTHPFXIYQHY-RDTXWAMCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.76, HBA 3, HBD 0, PSA 34.89, QED 0.86
Compound (SMILES): CCCCCCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIKey: GKIQQXJIBCSBLZ-MLGOLLRUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 4.1, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FZOFYAKHPAXACJ-NQBQSDHDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 5.51, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): Cc1nn(C(=O)/C=C/C2CCCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: UOYDCILPIGSOCH-YTOTVDJJSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 4.26, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): COCCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1
InChIKey: JKKLMAOQHPBFAO-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 372.47, ALogP 2.22, HBA 5, HBD 2, PSA 97.02, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C3(C4CCCCC4)N=C(N)N(C)C3=O)c2)c1
InChIKey: DMXXMELVGMWDME-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 420.51, ALogP 3.51, HBA 5, HBD 2, PSA 97.02, QED 0.77
Compound (SMILES): CN1C(=O)C(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)(C2CCCCC2)N=C1N
InChIKey: SNQQSEHSNGCNKM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.5, ALogP 3.23, HBA 6, HBD 2, PSA 106.25, QED 0.77
Compound (SMILES): CCCCCCN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N
InChIKey: ASRKRRQDKDMWOY-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.5, ALogP 4.2, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CCCCCC(=O)O
InChIKey: RRIUOHGQLUNAMR-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.48, ALogP 3.26, HBA 4, HBD 2, PSA 95.99, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4ccccc34)c2)c1
InChIKey: BRIMRPVALXEWHB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.47, ALogP 4.2, HBA 5, HBD 1, PSA 99.35, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(Cl)cccc34)c2)c1
InChIKey: AIOWJRXDKURKOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.92, ALogP 4.85, HBA 5, HBD 1, PSA 99.35, QED 0.47
Compound (SMILES): CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
InChIKey: NUXUEZJTLCTLKE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.38, ALogP 4.65, HBA 5, HBD 2, PSA 88.16, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccc(F)nc1
InChIKey: MGILTQRFNXGDIM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 471.33, ALogP 3.93, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): COc1nc(-c2ccc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cs1
InChIKey: VBEKOCDGOZPIRV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.4, ALogP 3.86, HBA 8, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1ccc(Cl)s1
InChIKey: LGWYGKDXWKKKBD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.7, ALogP 3.13, HBA 6, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
InChIKey: KCDHTUJNBLJXDX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.6, ALogP 3.89, HBA 6, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): COc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: CSJISBZQKAOPMI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.31, ALogP 2.79, HBA 7, HBD 2, PSA 97.39, QED 0.81
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2[nH]1
InChIKey: HWVQDXXMHUAOHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 6907 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.33, ALogP 1.59, HBA 7, HBD 1, PSA 85.39, QED 0.77
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccsc3)nc2[nH]1
InChIKey: SQTGJTBXJLFTBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.35, ALogP 1.92, HBA 6, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): c1nc2c(N3CCOCC3)nc(-c3ccoc3)nc2[nH]1
InChIKey: YMMOIRWTLTTWOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 271.28, ALogP 1.45, HBA 6, HBD 1, PSA 80.07, QED 0.76
Compound (SMILES): Oc1cccc(-c2nc(N3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: HBKAYDPFQWXZQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 10322 nM (pChEMBL 4.989999771118164)
Descriptors: MW 295.35, ALogP 2.72, HBA 5, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: ZQVBDWNBAZLZQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 8297 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.33, ALogP 1.73, HBA 6, HBD 1, PSA 90.72, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN(CC3CC3)C3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIKey: MPWYHMZQNZPQHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 454.57, ALogP 4.32, HBA 4, HBD 2, PSA 81.15, QED 0.5
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(NCCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: SDTOSYQWYBTBGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.46, ALogP 3.47, HBA 3, HBD 3, PSA 66.15, QED 0.56