lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: UCLGCTLOEZZSLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.27, ALogP 3.04, HBA 7, HBD 2, PSA 128.36, QED 0.42
Compound (SMILES): COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: PADIFGYTAXNCRK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.27, ALogP 3.04, HBA 7, HBD 2, PSA 128.36, QED 0.42
Compound (SMILES): O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(O)cccc13)OCO2
InChIKey: LGZIKBZSCRORQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.25, ALogP 3.03, HBA 6, HBD 2, PSA 119.13, QED 0.42
Compound (SMILES): COc1ccc2cc([N+](=O)[O-])c3c(C(=O)O)cc4c(c3c2c1)OCO4
InChIKey: MYVJZUBEKPWUFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: NDPRZPPLZRGDRU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 340.81, ALogP 4.89, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): COc1ccccc1N(C)C(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: VGSAUXOYUVFRKL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.81, ALogP 4.59, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cc1cc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)ccc1Cl
InChIKey: YSPWNWYRYMXJLG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): Cc1cc(Cl)ccc1N(C)C(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: DZAMZPMNFHVAAE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)c(Cl)c1
InChIKey: QRXDJGTZUXTFNK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.67, ALogP 5.89, HBA 3, HBD 0, PSA 46.34, QED 0.56
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)c1=O
InChIKey: NIDUKJJGNGSXIT-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 58140 nM (pChEMBL 4.239999771118164)
Descriptors: MW 440.5, ALogP 3.07, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccnc2)c1=O
InChIKey: PBFATXRYSNBSSV-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 30050 nM (pChEMBL 4.519999980926514)
Descriptors: MW 441.49, ALogP 2.47, HBA 6, HBD 2, PSA 105.98, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1
InChIKey: ZVCGDPBRLICPPH-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 454.53, ALogP 3.38, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(C)nc2ccccc21
InChIKey: XEMUADJVHGUZBQ-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 37290 nM (pChEMBL 4.429999828338623)
Descriptors: MW 454.53, ALogP 3.38, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: PSCYVLDWGJFURN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.46, ALogP 5.69, HBA 4, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OC2(c1ccccc1)c1ccccc1
InChIKey: XLSYJZPQBBHHPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.46, ALogP 4.9, HBA 5, HBD 0, PSA 85.21, QED 0.33
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: XHDJSUKDEMSOOA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 40080 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.53, ALogP 5.65, HBA 6, HBD 0, PSA 91.14, QED 0.32
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C2c3ccccc3Oc3ccccc32)CC1
InChIKey: FVWNSKCGLSHUMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.45, ALogP 4.61, HBA 6, HBD 0, PSA 85.15, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N2CCCNc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: XVTJVQICSDHKDD-MHZLTWQESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 548.76, ALogP 4.1, HBA 5, HBD 2, PSA 71.16, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: XTIWITBMTVGYLG-PMERELPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 584.79, ALogP 4.64, HBA 5, HBD 1, PSA 64.06, QED 0.45
Compound (SMILES): CN1CCCN(C(=S)[C@@H]2CCCN2C(=O)NCc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)CC1
InChIKey: CQQCQRQIFMWQMH-LJAQVGFWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 605.21, ALogP 4.99, HBA 5, HBD 1, PSA 64.06, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: DSXLXIPPBYSPSK-PMERELPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 632.83, ALogP 4.4, HBA 6, HBD 1, PSA 88.67, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: UILRVXAQZKZLBN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 513.6, ALogP 6.55, HBA 5, HBD 2, PSA 79.26, QED 0.29
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1
InChIKey: HUJUWOZUJZKBDW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 398.47, ALogP 4.13, HBA 6, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)c(Cl)c2)n1
InChIKey: MJHMGTYNRCLWJK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.89, ALogP 4.47, HBA 6, HBD 1, PSA 67.98, QED 0.52
Compound (SMILES): CCCc1cc2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WRKLSZQCSKSDIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 8.14, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): CCCc1c(SC)c2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YWRCLPWCJQIOPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.76, ALogP 8.86, HBA 4, HBD 2, PSA 71.33, QED 0.15
Compound (SMILES): CCCc1c(SC)c2ccc(NC(=O)C(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZMGXUFQMCWERPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.76, ALogP 8.86, HBA 4, HBD 2, PSA 71.33, QED 0.15
Compound (SMILES): CCCCCc1cc2c(c(C(=O)O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: ONTMVGJDPXZQKB-SJLPKXTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 342.48, ALogP 5.73, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): O[C@H](CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIKey: FKJJMMKURBBIHS-VGOFRKELSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 563.44, ALogP 6.76, HBA 5, HBD 1, PSA 51.16, QED 0.29
Compound (SMILES): O[C@@H](CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIKey: FKJJMMKURBBIHS-HTAPYJJXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 563.44, ALogP 6.76, HBA 5, HBD 1, PSA 51.16, QED 0.29
Compound (SMILES): COCc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: ZKQPJCFASKEYAL-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.56, ALogP 4.43, HBA 8, HBD 3, PSA 124.48, QED 0.24
Compound (SMILES): CNCc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: OLHRAPVKZSUQLY-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.58, ALogP 4.01, HBA 8, HBD 4, PSA 127.28, QED 0.21
Compound (SMILES): Cc1n[nH]c(C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: DBQIGPPIAXXZLB-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.54, ALogP 4.89, HBA 6, HBD 4, PSA 126.11, QED 0.24
Compound (SMILES): COC(=O)Cn1nc(C)c(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c1C
InChIKey: BHABIMFLZUWIMZ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.6, ALogP 4.54, HBA 9, HBD 3, PSA 141.55, QED 0.17
Compound (SMILES): COc1ccccc1C(CC(C)C)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: ALGGHMKJRRYWGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 475.59, ALogP 5.81, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): COc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: HQKJWIPMGGAVGS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 475.59, ALogP 5.81, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1
InChIKey: BMOHLTABKALFMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 475.59, ALogP 5.81, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1F
InChIKey: ZUASJMLJMPWKTC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.55, ALogP 5.94, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(OCc3ccccc3)ccc21.Cl
InChIKey: WWIVDDWMWBWRJK-KGQXAQPSSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.5, ALogP 4.09, HBA 4, HBD 2, PSA 44.73, QED 0.59
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cccc(C)c21.Cl
InChIKey: LJCOZBDBGBEZNJ-ZFNKBKEPSA-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 314.4, ALogP 2.82, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIKey: LVFOKOCPQCOYER-VOMIJIAVSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 328.43, ALogP 3.24, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CCC1(CC)CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl
InChIKey: IYXFYMMSRUEOGZ-BHDTVMLSSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.49, ALogP 4.03, HBA 3, HBD 2, PSA 35.5, QED 0.79
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCC2)c2ccccc21.Cl
InChIKey: VKFRVICFXISTJZ-BHDTVMLSSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.47, ALogP 3.78, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c2ccnc3ccccc23)c1O
InChIKey: VFYNKHKMLJRCEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by EIA
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 559.53, ALogP 4.46, HBA 11, HBD 6, PSA 202.55, QED 0.17
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)cc1
InChIKey: XBIWTDZZJVRIIX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 2312 nM (pChEMBL 5.639999866485596)
Descriptors: MW 404.47, ALogP 2.89, HBA 7, HBD 2, PSA 107.95, QED 0.68
Compound (SMILES): NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: DFBJIWSACMQONP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.53, ALogP 1.53, HBA 8, HBD 3, PSA 158.88, QED 0.53
Compound (SMILES): NC(=O)c1nn(CCO)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: QWTLNMRLRGDLQY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.4, ALogP 0.88, HBA 7, HBD 3, PSA 118.95, QED 0.74
Compound (SMILES): NC(=O)c1nn(CC(F)(F)F)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: RMWMYMKOIOFLED-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 2.45, HBA 6, HBD 2, PSA 98.72, QED 0.85
Compound (SMILES): CN1CCC(n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1
InChIKey: ROSDVEJRVQTUEV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.51, ALogP 2.16, HBA 7, HBD 2, PSA 101.96, QED 0.82
Compound (SMILES): CCCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChIKey: PUPSDODQAPCXQJ-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.59, ALogP 2.8, HBA 7, HBD 2, PSA 138.37, QED 0.46
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC)cc(-c3ccccc3)n2)CC1
InChIKey: YSPOYISYMCLSGM-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 568.67, ALogP 3.97, HBA 7, HBD 2, PSA 138.37, QED 0.33
Compound (SMILES): CCCCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: JPFHFKTWFOCMIK-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 572.73, ALogP 3.24, HBA 7, HBD 1, PSA 125.98, QED 0.41
Compound (SMILES): CCCCCS(=O)(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: MZIYMJXDACWJNO-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 586.75, ALogP 3.63, HBA 7, HBD 1, PSA 125.98, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: LOEGYPZJIIRPHS-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 592.72, ALogP 3.5, HBA 7, HBD 1, PSA 125.98, QED 0.38
Compound (SMILES): CCNC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: GOJNJYIZSFVVBN-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.63, ALogP 2.84, HBA 6, HBD 2, PSA 120.94, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIKey: AODZXHQGKFCEBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 503.71, ALogP 6.17, HBA 4, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C
InChIKey: OLSNXEOXWIBURX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.71, ALogP 5.16, HBA 4, HBD 2, PSA 68.18, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1-c1c(Br)cnn1C
InChIKey: BQDQNHMUANFRRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.71, ALogP 5.16, HBA 4, HBD 2, PSA 68.18, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C
InChIKey: MUUOYNXCYHNXFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 419.25, ALogP 4.64, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(F)c2)cc1-c1c(Br)cnn1C
InChIKey: HBIPIGQKQYCXGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.25, ALogP 4.64, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: MDTYNDPHGHTQTJ-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK cells
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 444.62, ALogP 4.33, HBA 5, HBD 1, PSA 42.84, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: PYPHZFKZPWVUSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: SWEZRIWMOXWKPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK cells
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): O=S1(=O)NCN(CCF)c2ccc(Cl)cc21
InChIKey: PDYLKRWZXXTAQJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 264.71, ALogP 1.37, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: PIZJYUVNIDSKEX-UVTDQMKNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.33, ALogP 2.91, HBA 3, HBD 2, PSA 62.71, QED 0.71
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4occc4C)cc32)[nH]1
InChIKey: ORFSHJKFXCCOCT-YBEGLDIGSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 318.38, ALogP 4.69, HBA 2, HBD 2, PSA 58.03, QED 0.67
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)[nH]1
InChIKey: BHEHWPCMASWZFW-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by ELISA-based kinase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 315.38, ALogP 4.19, HBA 2, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccc(-c2ccoc2)o1
InChIKey: OIMHCIMCGBQYOQ-RIYZIHGNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.28, ALogP 3.94, HBA 5, HBD 1, PSA 98.52, QED 0.45
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccc(-c2ccsc2)o1
InChIKey: CPOKLUGURVHSNY-RIYZIHGNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 338.34, ALogP 4.41, HBA 5, HBD 1, PSA 85.38, QED 0.44
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1cccc2c1CCCC2
InChIKey: WVNWHJPSOSWAIP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc(Cl)cc1
InChIKey: SYAUTGAAPMIURX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc2c(c1)CCCC2
InChIKey: BGAPKKDCEBLISH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1cccc(Cl)c1
InChIKey: BFFZZCHXDAGWKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCCOc1cc(C)cc(C)c1
InChIKey: WYNQMPRRXLNUQG-MOSHPQCFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 412.51, ALogP 4.3, HBA 6, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): CNCc1c(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c(C)nn1C
InChIKey: MGOLGCRWUARCLB-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.61, ALogP 4.32, HBA 8, HBD 4, PSA 127.28, QED 0.2
Compound (SMILES): Cc1nn(C)c(CNC(C)C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: GHYMNVIBQBGLDY-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.66, ALogP 5.09, HBA 8, HBD 4, PSA 127.28, QED 0.17
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3)c3ccccc3)cc(F)cc2s1
InChIKey: CXQSAMSPGIRXHH-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN)c3ccccc3)cc(F)cc2s1
InChIKey: DDPUNJKAKZZDPA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 478.55, ALogP 5.15, HBA 6, HBD 4, PSA 123.45, QED 0.21
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(F)c1
InChIKey: ZKWLYZRHRQHRJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.55, ALogP 5.94, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIKey: KOPLSXVYIPSQDU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 463.55, ALogP 5.94, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(Cl)c1
InChIKey: VPTKQCSHGRXJBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 480, ALogP 6.45, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(Cl)cc1
InChIKey: LIHNAFWESVHZMA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 480, ALogP 6.45, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCCC2)c2ccccc21.Cl
InChIKey: HMQMRPICUDGPQP-NSLUPJTDSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.5, ALogP 4.17, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2ccccc21.Cl
InChIKey: WBTKYJAWLLWAMV-VOMIJIAVSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 310.44, ALogP 3.11, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cc(F)cc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIKey: NKULKNQOSDDCTA-VOMIJIAVSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2cc(F)ccc21.Cl
InChIKey: IQUWBNFDLZZVRR-VOMIJIAVSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2ccc(F)cc21.Cl
InChIKey: HQJTZVWELLEYIW-VOMIJIAVSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CNC(=O)c1nn(C2CCN(C)CC2)c2c1CCc1cnc(NC3CCCC3)nc1-2
InChIKey: RANSINIOMGOPCF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.54, ALogP 2.42, HBA 7, HBD 2, PSA 87.97, QED 0.81
Compound (SMILES): CC(=O)N1CCC(n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1
InChIKey: NOAACOSHLOXNIY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 423.52, ALogP 2.08, HBA 7, HBD 2, PSA 119.03, QED 0.78
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCCCC3)nc1-2
InChIKey: SZVPDWROAQYJHW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.89
Compound (SMILES): CN1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: VEQZWOXFCXFUCF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 0.58, HBA 7, HBD 2, PSA 101.96, QED 0.85
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C)CC3)nc1-2
InChIKey: JTBKKRJVWPHUOO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.45, ALogP 0.84, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1
InChIKey: HRVRKPFPRCYOJT-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 596.73, ALogP 4.75, HBA 7, HBD 2, PSA 138.37, QED 0.26
Compound (SMILES): CCCNC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: YWIZNCSZRAZIHI-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 537.66, ALogP 3.23, HBA 6, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): CCCCNC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: CMSVGLUBQWUBAO-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 551.69, ALogP 3.62, HBA 6, HBD 2, PSA 120.94, QED 0.34
Compound (SMILES): CCCCCNC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: KDGWLEVXPRSTIM-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 565.72, ALogP 4.01, HBA 6, HBD 2, PSA 120.94, QED 0.31
Compound (SMILES): CCCCCCNC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: HIMDIVIBXXJQFF-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 579.74, ALogP 4.4, HBA 6, HBD 2, PSA 120.94, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: BVVVBGVCFSZQLT-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 571.68, ALogP 4.35, HBA 6, HBD 2, PSA 120.94, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2F)cc1-c1c(Br)cnn1C
InChIKey: CKTGWMCLLCJMCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.25, ALogP 4.64, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1-c1c(Br)cnn1C
InChIKey: JOYVKNXZLYVXDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 480.16, ALogP 5.26, HBA 4, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIKey: FCFLWJSPGSCBSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 469.26, ALogP 5.52, HBA 4, HBD 2, PSA 68.18, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1c(Br)cnn1C
InChIKey: PFXSDMITUDDRFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.26, ALogP 5.52, HBA 4, HBD 2, PSA 68.18, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1-c1c(Br)cnn1C
InChIKey: RZKKRHPYWSDEPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.3, ALogP 4.7, HBA 5, HBD 2, PSA 85.25, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: XNAZWCRZSGGAMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): CCCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: WUJBQGWQEZSHSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK cells
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): CCCOc1c2cc(NC(=S)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cc1Cc1cc(NC(=S)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cc(c1OCCC)Cc1cc(NC(=S)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cc(c1OCCC)Cc1cc(NC(=S)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cc(c1OCCC)C2
InChIKey: SKTKPPUNHNLUDF-CBRRUECVSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1702.03
Compound (SMILES): CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2
InChIKey: ZETVCUDJYLSJEM-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of SiaTnTRI2-induced activation of CD69 high in human lymphocytes assessed as InsP3 production
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 881.07, ALogP 9.41, HBA 8, HBD 4, PSA 186.12, QED 0.09
Compound (SMILES): O=C(O)COc1c2cccc1Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)S2
InChIKey: SECUQCUBHXCQEA-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of SiaTnTRI2-induced activation of CD69 high in human lymphocytes assessed as InsP3 production
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 728.8, ALogP 6.46, HBA 12, HBD 4, PSA 186.12, QED 0.11
Compound (SMILES): O=C(O)COc1cc2cc(c1)Cc1cccc(c1OCC(=O)O)Cc1cc(cc(OCC(=O)O)c1)Cc1cccc(c1OCC(=O)O)C2
InChIKey: LTFQOZCCOWYXMT-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of SiaTnTRI2-induced activation of CD69 high in human lymphocytes assessed as InsP3 production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 656.64, ALogP 4.22, HBA 8, HBD 4, PSA 186.12, QED 0.15
Compound (SMILES): CC(C)(C)c1cc2c(O)c(c1)[S+]([O-])c1cc(C(C)(C)C)cc(c1OCC(=O)O)[S+]([O-])c1cc(C(C)(C)C)cc(c1O)[S+]([O-])c1cc(C(C)(C)C)cc(c1OCC(=O)O)[S+]2[O-]
InChIKey: AAYIBAVEWHFWAM-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 901.16, ALogP 8.19, HBA 10, HBD 4, PSA 225.76, QED 0.13
Compound (SMILES): O=C(O)COc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1O)S2
InChIKey: ATDSIBVCKLAGIJ-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 612.73, ALogP 6.94, HBA 10, HBD 4, PSA 133.52, QED 0.16
Compound (SMILES): O=C(O)c1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4ccc(C(=O)O)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(C(=O)O)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(C(=O)O)cc4)cc(c2O)C3)cc1
InChIKey: AMOUYXPXEAIHDJ-VVMTVIRMSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1016.98
Compound (SMILES): O=C(O)COc1c2cccc1Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)C2
InChIKey: HELAFFZHUIFFAR-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 656.64, ALogP 4.22, HBA 8, HBD 4, PSA 186.12, QED 0.15
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCPMZDWBEWTGNW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.62, ALogP 6.14, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(N)cc32)[nH]1
InChIKey: XYONNOXYJMPBMA-GHXNOFRVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by ELISA-based kinase assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.31, ALogP 2.71, HBA 2, HBD 3, PSA 70.91, QED 0.54
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(N)cc32)cc1
InChIKey: DYCBCUFDDRQCID-RIYZIHGNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 266.3, ALogP 2.77, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(N)cc32)cc1
InChIKey: DYCBCUFDDRQCID-ZSOIEALJSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 266.3, ALogP 2.77, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)Nc3ccc(N)cc32)cc1
InChIKey: JNHVMHWMHFDUIC-GZTJUZNOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 3.61, HBA 3, HBD 2, PSA 58.36, QED 0.67