lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)CN(CC1(c3ccccc3)NC(=O)NC1=O)C2=O
InChIKey: BBWGZCJZNXEKGH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.36, ALogP 1.39, HBA 4, HBD 2, PSA 87.74, QED 0.82
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3cc(O)ccc3C2=O)(c2ccc(F)cc2)N1
InChIKey: FSTVBTPVQKBNHI-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 355.33, ALogP 1.22, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): COCC(N)(COCc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1
InChIKey: WWPRRUFEAYIBJG-QYWNIODHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.69, ALogP 3.82, HBA 6, HBD 2, PSA 110.96, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC[C@H](N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: QGPQPROZQHDVAL-KBMIEXCESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 3.8, HBA 5, HBD 2, PSA 101.73, QED 0.41
Compound (SMILES): O=C(Cn1cncn1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: MWMXMJXDBMIQEO-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 366.43, ALogP 1.18, HBA 7, HBD 3, PSA 104.96, QED 0.49
Compound (SMILES): Nc1ncn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: QAJQFWYRAMOYGX-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.44, ALogP 0.76, HBA 8, HBD 4, PSA 130.98, QED 0.4
Compound (SMILES): Cc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: KYTVXLDJXMOWPN-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 396.52, ALogP 2.89, HBA 6, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: OGIIQRCJSHVATM-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 397.5, ALogP 2.17, HBA 7, HBD 4, PSA 113.16, QED 0.41
Compound (SMILES): O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DSOVYVWRWSGRSN-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.59, ALogP 4.25, HBA 6, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: PSYRPGKNBHSBJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.61, ALogP 4.1, HBA 6, HBD 2, PSA 98.66, QED 0.56
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: IOUMMDDMHYSAMP-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.46, ALogP 1.66, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1
InChIKey: GNUQYDHZSXFOIQ-LPWQTFTOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.41, ALogP 5.07, HBA 3, HBD 2, PSA 33.29, QED 0.71
Compound (SMILES): CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccccc1
InChIKey: WXIHHOOSOJQUAD-FUKQBSRTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.53, ALogP 5.21, HBA 3, HBD 2, PSA 33.29, QED 0.78
Compound (SMILES): CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccccc1
InChIKey: ZPKHWMSZZOQAOU-HRHCJDDBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.61, ALogP 5.3, HBA 4, HBD 2, PSA 44.73, QED 0.66
Compound (SMILES): CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1cccs1
InChIKey: USUYYJVVBRVSEY-XTCWOQMQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.56, ALogP 5.27, HBA 4, HBD 2, PSA 33.29, QED 0.77
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: SPHAUOPMTCENAZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 348.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KINFMOXIYLIVMO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.43, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccccc2)S1(=O)=O
InChIKey: JVDABEHLVBLHMY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(N(C)C)CC3)c2)ccc2[nH]ccc12
InChIKey: MMFFLYVAVCPQHO-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 490.66, ALogP 6.18, HBA 5, HBD 2, PSA 70.98, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(O)CC3)c2)ccc2[nH]ccc12
InChIKey: UJBAYCIQPBHHBB-AATRIKPKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.59, ALogP 5.61, HBA 5, HBD 3, PSA 87.97, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(CCO)CC3)c2)ccc2[nH]ccc12
InChIKey: JPINQKLMVKTGTL-AATRIKPKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.63, ALogP 4.77, HBA 6, HBD 3, PSA 91.21, QED 0.33
Compound (SMILES): COCCNCc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
InChIKey: ZKROVQCECIHHES-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 437.55, ALogP 5.39, HBA 5, HBD 3, PSA 85.76, QED 0.31
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QPXHKYIKGXEZLU-GDOIFUFOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 491.4, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(N)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AAMSRIRJJDBNAA-ISIYWYIMSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(CC)cc3)cc12
InChIKey: LDOOWNQBEVKCGT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.84, ALogP 5.18, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(C)cc3)cc12
InChIKey: REESNWQQNIKZJK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.82, ALogP 4.93, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: RUBSILGMNGZJMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.79, ALogP 4.53, HBA 4, HBD 2, PSA 100.92, QED 0.52
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(F)cc3)cc12
InChIKey: NJIZXSCJRDEYGO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.78, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12
InChIKey: YXJSPUMBLAYELT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.91, ALogP 6.2, HBA 3, HBD 2, PSA 67.01, QED 0.37
Compound (SMILES): CC(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: HWZRPXOVLFEPKD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.47, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CC(C)(C)CCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: NYMDURHSWWLOQX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.5, ALogP 5.54, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: WUHNLICMJWTVIU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 362.47, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): CC(C)(C)c1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: VDNWHLNMZRYNKW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 4334 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.45, ALogP 4.86, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIKey: AXHVEQQLKVIZLO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.5, ALogP 5.54, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc1c32
InChIKey: GOUFCWPWLUOOBL-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human recombinant DNA polymerase alpha expressed in baculovirus infected SF9 cells after 12 mins by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.95, ALogP 2.39, HBA 6, HBD 1, PSA 83.88, QED 0.61
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1
InChIKey: NGUMIHCAWWHVPZ-MTKOPPBXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 501.71, ALogP 3.74, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C2(NC(C)=O)CCCC2)C1
InChIKey: GHBPZWZTVLXXSE-RFSBGUOESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 527.75, ALogP 4.27, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): O=C1NC(=O)C(CN2Cc3cc(Cl)ccc3C2=O)(c2ccc(F)cc2)N1
InChIKey: JBUMSXZQHQQUPH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.77, ALogP 2.17, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3cc(OCC4CC4)ccc3C2=O)(c2ccc(F)cc2)N1
InChIKey: KYVWXXDKKKAVDB-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 409.42, ALogP 2.31, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): O=C1NC(=O)C(CN2Cc3cc(OCc4ccncc4)ccc3C2=O)(c2ccc(F)cc2)N1
InChIKey: KUGLIACWEJGELJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.44, ALogP 2.49, HBA 5, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3cc(OCCC4CCCCC4)ccc3C2=O)(c2ccc(F)cc2)N1
InChIKey: GMMGRUXUJDRCEA-SANMLTNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.53, ALogP 3.87, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): CCC(N)(COCc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1
InChIKey: SWTIOLBIXUAGFK-QYWNIODHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 541.69, ALogP 4.58, HBA 5, HBD 2, PSA 101.73, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1cc(COCC(N)(CF)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: JHRQPLYTEMBTKO-HFLPEKOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 545.65, ALogP 4.14, HBA 5, HBD 2, PSA 101.73, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1cc(COCC(N)(Cc2ccccc2)C(F)F)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: XUQLLZRPXRLNKI-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 563.64, ALogP 4.43, HBA 5, HBD 2, PSA 101.73, QED 0.34
Compound (SMILES): Cc1csc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: SJDBLIZTGQTKNC-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 396.52, ALogP 2.89, HBA 6, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): O=C(Cc1nc(-c2ccccc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: FEZCEVIDMRCUGC-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 458.59, ALogP 4.25, HBA 6, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): O=C(Cc1nnc(-c2ccccc2)[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: HVYNHYHXIQXJLN-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.52, ALogP 2.91, HBA 6, HBD 4, PSA 115.82, QED 0.28
Compound (SMILES): Cc1nnc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)[nH]1
InChIKey: UBDGGBIFKXIMIP-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.45, ALogP 1.56, HBA 6, HBD 4, PSA 115.82, QED 0.42
Compound (SMILES): CCc1ccc(Cc2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: GFMWQSLNMOIWEQ-XNBWIAOKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.49, ALogP 1.46, HBA 6, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): CCc1ccc(Cc2cc([C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)ccc2C)cc1
InChIKey: PDKMPBWKXXEKCR-YSFYHYPLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.46, ALogP 2.69, HBA 4, HBD 3, PSA 69.92, QED 0.77
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC)ccc2Cl)cc1
InChIKey: XOOXXVXSVGKKRY-CRSSMBPESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.88, ALogP 2.11, HBA 6, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O)ccc2C)cc1
InChIKey: SUZQAXQKUBUFCD-CBPXPLCBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.46, ALogP 2.69, HBA 4, HBD 3, PSA 69.92, QED 0.77
Compound (SMILES): CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1
InChIKey: QQEWASHPOIZWPU-FUKQBSRTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.49, ALogP 4.79, HBA 3, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCCN(C)C)CC[C@H]1[C@H](c1ccccc1)N2
InChIKey: FBIGJOOZDUWKCV-DTBHQADXSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.69, ALogP 4.68, HBA 5, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1
InChIKey: FSANJPXDEDAPHN-QIJLZVCCSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.31, ALogP 4.81, HBA 3, HBD 2, PSA 33.29, QED 0.77
Compound (SMILES): CC(=O)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1
InChIKey: PMAGPUQCJLWJIW-GPFNJZLUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.39, ALogP 4.32, HBA 4, HBD 3, PSA 62.39, QED 0.54
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIKey: CLLQMGVKRYVVFS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 366.43, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KPUDPAXPYHVNAD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.42, ALogP 3.5, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCOCC3)cn2)ccc2[nH]ccc12
InChIKey: KVPCAWMJGFMDHN-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.55, ALogP 4.88, HBA 6, HBD 2, PSA 89.86, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCCCC3)cn2)ccc2[nH]ccc12
InChIKey: FQUIZYRWNTVYLN-SOFGYWHQSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.57, ALogP 6.04, HBA 5, HBD 2, PSA 80.63, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(N(C)C)CC3)cn2)ccc2[nH]ccc12
InChIKey: VLEXKLPWUMHBQI-FNORWQNLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 491.64, ALogP 5.58, HBA 6, HBD 2, PSA 83.87, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cn2)ccc2[nH]ccc12
InChIKey: UYICUHDKBPIZCB-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.57, ALogP 5.01, HBA 6, HBD 3, PSA 100.86, QED 0.37
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(C)(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GDTPPOVBSGSQJY-HEYNYXLNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 505.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(n3cnnc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GCUALAPXLAAJSL-UAWOKRSRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 542.46, ALogP 5.54, HBA 5, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccncc3)cc12
InChIKey: JDBQWQGPXALDQH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 314.78, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(Br)cc12
InChIKey: OUSZOHRCKAHZAA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 316.59, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccco3)cc12
InChIKey: XIPSRSJZRHACBD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.4, ALogP 4.93, HBA 4, HBD 3, PSA 91.15, QED 0.47
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3cccnc3)cc12
InChIKey: SRMRMSFVDXVBTM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 372.43, ALogP 4.74, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(CC)cc3)cc12
InChIKey: MYGIDWBZASVDSB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.49, ALogP 5.9, HBA 3, HBD 3, PSA 78.01, QED 0.38
Compound (SMILES): CCC(C)(CC)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: NHRKZINOOWUIJM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.53, ALogP 5.93, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: JKZUWZCUDKMAKA-RYTSNQFKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 521.75, ALogP 4.71, HBA 4, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): CCC(=O)NC(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: PCVULHPMCAPMCJ-RYTSNQFKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 535.77, ALogP 5.1, HBA 4, HBD 4, PSA 90.46, QED 0.29
Compound (SMILES): CCC(=O)N(C)C(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: LVGZIFOZGQDLRO-BHSUFKTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.8, ALogP 5.44, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCC3=O)C2)c1
InChIKey: ZTFBNTHPVBDCAM-BHSUFKTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 547.78, ALogP 5.2, HBA 4, HBD 3, PSA 81.67, QED 0.34
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1
InChIKey: MFPZDLDVZIAMTN-ZLESDFJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 561.81, ALogP 5.59, HBA 4, HBD 3, PSA 81.67, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1
InChIKey: LYSCAOWDVVWGQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 after 60 mins by Caliper mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 465.53, ALogP 3.9, HBA 7, HBD 1, PSA 99.64, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CN(CC2(c4ccc(F)cc4)NC(=O)NC2=O)C3=O)c2ccccc2n1
InChIKey: CXUFMSGHQOMBDY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 510.53, ALogP 3.95, HBA 5, HBD 2, PSA 100.63, QED 0.38
Compound (SMILES): COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1
InChIKey: NZIABYFTQSXPOJ-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.81, ALogP 3.32, HBA 6, HBD 1, PSA 69.04, QED 0.91
Compound (SMILES): COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(OC)n1
InChIKey: KIDHPANWQCFYNM-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.81, ALogP 3.02, HBA 7, HBD 1, PSA 78.27, QED 0.86
Compound (SMILES): COc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1
InChIKey: QNFKZVWNWZTZKF-LLVKDONJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.83, ALogP 3.63, HBA 6, HBD 1, PSA 69.04, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC(=O)C(N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BTLIREXMGMYALU-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 557.64, ALogP 2.69, HBA 7, HBD 3, PSA 139.03, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC(=O)C(C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: PTQRJCCBUDSHTQ-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 541.65, ALogP 3.72, HBA 6, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1cc(CNC(=O)C(N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: LAZFBWADBQXRED-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 556.66, ALogP 2.26, HBA 6, HBD 4, PSA 141.83, QED 0.29
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: RTSLMYXQERUVCS-YNMFNDETSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.56, ALogP 2.9, HBA 5, HBD 3, PSA 94.56, QED 0.41
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: CTDHTDSQJRNGSL-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.51, ALogP 2.3, HBA 7, HBD 3, PSA 109.14, QED 0.34
Compound (SMILES): O=C(Cn1c(=O)ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: QAWPVELWSOHFHL-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.51, ALogP 2.3, HBA 7, HBD 3, PSA 109.14, QED 0.34
Compound (SMILES): Cc1sc2ncn(CC(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)c(=O)c2c1C
InChIKey: WMMRHBOBYZRGIN-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.59, ALogP 2.97, HBA 8, HBD 3, PSA 109.14, QED 0.32
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2C)cc1
InChIKey: IOUMMDDMHYSAMP-LMYCIYFBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 372.46, ALogP 1.66, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: CIUDTKUKRLRUOR-FFGOWVMKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.85, ALogP 2.48, HBA 5, HBD 3, PSA 79.15, QED 0.74
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: IOUMMDDMHYSAMP-CTWRKMMKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.46, ALogP 1.66, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: NXYSNYOIJXOPQR-SSSFQFABSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 408.88, ALogP 2.11, HBA 6, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QHMILJNQOZINGP-FJITVDBRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 378.85, ALogP 2.48, HBA 5, HBD 3, PSA 79.15, QED 0.76
Compound (SMILES): CN(C)CCCC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Br)cc(F)c1N[C@H]2c1ccccc1
InChIKey: JNLMXDYWVHNBSP-ICSRYVJKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.44, ALogP 5.05, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): OCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1
InChIKey: CGEBAEQLGLRATL-DFPKUZHUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.89, ALogP 4.06, HBA 4, HBD 3, PSA 53.52, QED 0.67
Compound (SMILES): CN(C)CCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1
InChIKey: XNXPMZDKAOHHSM-GPFNJZLUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.02, ALogP 3.96, HBA 5, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): c1ccc(C2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
InChIKey: NNBCJSIAXXSBNX-DKKDMOBXSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 4.32, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccccc1)N2
InChIKey: OVYQIBQKUAZNQK-ZPWCZAOQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.46, ALogP 5.62, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(CCO)CC3)cn2)ccc2[nH]ccc12
InChIKey: LPIJVXOQOOJCRR-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 493.62, ALogP 4.16, HBA 7, HBD 3, PSA 104.1, QED 0.34
Compound (SMILES): COCCNCc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)nc1
InChIKey: DAQIKFLEHCFYPH-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 438.54, ALogP 4.79, HBA 6, HBD 3, PSA 98.65, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCOCC3)n2)ccc2[nH]ccc12
InChIKey: WALDOGJQTYJBFG-AATRIKPKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.55, ALogP 4.88, HBA 6, HBD 2, PSA 89.86, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCCCC3)n2)ccc2[nH]ccc12
InChIKey: NMRUWPRCOQSHGH-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 448.57, ALogP 6.04, HBA 5, HBD 2, PSA 80.63, QED 0.38
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(NCc3ccn[nH]3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SPOVULTVWLBFKZ-FCHOFNBWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 570.51, ALogP 5.59, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(NCc3nn[nH]c3CN(C)C)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HIICGKDBMNCMRY-KGHROGAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 628.59, ALogP 5.05, HBA 6, HBD 2, PSA 86.38, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLJZRDCJNZDTST-XIJQPKCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 491.4, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYLDAIRMYZMDRZ-XIJQPKCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccoc3)cc12
InChIKey: NXBUNGONSJSJHG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 361.4, ALogP 4.93, HBA 4, HBD 3, PSA 91.15, QED 0.47
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc12
InChIKey: QFQMQSXVPSIHEG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 387.44, ALogP 5.05, HBA 4, HBD 4, PSA 98.24, QED 0.39
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccc(Oc4ccccc4)cc3)cc12
InChIKey: WOPYTNZBYFTOFO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 9.22, HBA 4, HBD 2, PSA 76.24, QED 0.19
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12
InChIKey: KYYOHACAJWYNOT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.44, ALogP 5.34, HBA 3, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)c(-c3ccccc3)cc12
InChIKey: KTRUXAWEUPWZNW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 355.44, ALogP 5.64, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12
InChIKey: RDPYDEGIIXRWPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.24, ALogP 4.44, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1
InChIKey: YTSOGXFXRZWWEO-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.84, ALogP 3.93, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): Cc1nc2c(cc1Nc1nc(Cl)cn([C@H](C)C3CC3)c1=O)COC2
InChIKey: KFIJAXDSLJTZBJ-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 346.82, ALogP 3.34, HBA 6, HBD 1, PSA 69.04, QED 0.92
Compound (SMILES): CCOc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C
InChIKey: SXWMDGBWAMZSGN-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 362.86, ALogP 4.02, HBA 6, HBD 1, PSA 69.04, QED 0.84
Compound (SMILES): Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1N(C)C
InChIKey: WFAWSQOYHNWGQF-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 361.88, ALogP 3.69, HBA 6, HBD 1, PSA 63.05, QED 0.88