lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=O)CC[C@]12O
InChIKey: VTQBTHBGZSRFFJ-XHPRKXLUSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.51, ALogP 3.88, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: YHPFWEDUGHFFTA-PNERCMSUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of recombinant human CYP3A4 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 384.52, ALogP 4.45, HBA 4, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)C4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HDRVAVCDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC1OC(O[C@@H]2C(O)CC(O[C@@H]3C(O)C[C@@H](OC4CC[C@]5(C)[C@H](CC[C@H]6[C@@H]5CC[C@]5(C)C(C7=CC(=O)OC7)C(O)C[C@@]65O)C4)OC3C)OC2C)CC(O)C1O
InChIKey: LKRDZKPBAOKJBT-SNXTUQRFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): C=C(C)C1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]43C)C12
InChIKey: FVWJYYTZTCVBKE-KXCPCBDDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Br)N1CCCCC1
InChIKey: MFHMOUCSHMXHBJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 334.21, ALogP 4.59, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCOC[C@H]1CCCC[C@H]1COCCNC(=O)Oc1ccccc1F
InChIKey: BTYYXSHZANWPEB-MSOLQXFVSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 4 hrs measured after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.49, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): O=c1sc2ccccc2n1Cc1nc(-c2cccc(Cl)c2)no1
InChIKey: CSZVJQMMLFBGHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.8, ALogP 3.81, HBA 6, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): O=c1oc2ccccc2n1Cc1nc(-c2cccc(Cl)c2)no1
InChIKey: PLGYKWSBNNLLME-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.73, ALogP 3.35, HBA 6, HBD 0, PSA 74.06, QED 0.58
Compound (SMILES): O=C1COc2ccccc2N1Cc1nc(-c2cccc(Cl)c2)no1
InChIKey: DKGNVZCCGONMPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.75, ALogP 3.32, HBA 5, HBD 0, PSA 68.46, QED 0.73
Compound (SMILES): O=C1COc2ccccc2N1CCc1nc(-c2cccc(Cl)c2)no1
InChIKey: BAZUDQMMSJLVLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.78, ALogP 3.36, HBA 5, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=C1CCc2ccc(Cl)cc2N1CCc1nc(-c2cccc(Cl)c2)no1
InChIKey: MCAKTFKDPVNZIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 388.25, ALogP 4.57, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(F)cc1
InChIKey: PKRXUANONKHENC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: IGUGPXBOXUANHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 337.35, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CCCCOc1ccc(C(=O)N[C@@H]2COc3cccc(N4CCN(C)CC4)c3C2)cc1
InChIKey: FJRDLZMPXZFWKP-FQEVSTJZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.56, ALogP 3.35, HBA 5, HBD 1, PSA 54.04, QED 0.69
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CO3)CC1
InChIKey: FAKWTGCDJRCHLT-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.45, ALogP 3.07, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)CC1
InChIKey: JLXLGAWMGQDXPH-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.46, ALogP 2.51, HBA 6, HBD 1, PSA 66.93, QED 0.76
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)CC1
InChIKey: NPIKEZWFBYZTMG-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.49, ALogP 2.9, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1
InChIKey: WHEVXUDXFKTGQS-SFHVURJKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.53, ALogP 2.06, HBA 7, HBD 1, PSA 75.52, QED 0.68
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)N[C@@H]3COc4cccc(N5CCN(C)CC5)c4C3)n2)c(C)c1
InChIKey: OSYIFZXDCWRTND-FQEVSTJZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.58, ALogP 2.68, HBA 7, HBD 1, PSA 75.52, QED 0.65
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OC(F)(F)F)cc1
InChIKey: YAXBXTNYPVATMS-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 414.38, ALogP 4.38, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OC(F)(F)F)cc1
InChIKey: UCLANCKZRBWESY-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.38, ALogP 4.38, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: AQNRVBHBIZRPCK-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 429.4, ALogP 3.82, HBA 5, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: SUVHWQGAOXKZCQ-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 429.4, ALogP 3.82, HBA 5, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cc1F
InChIKey: ZTCPMSPMGABOTJ-HNNXBMFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.41, ALogP 3.97, HBA 6, HBD 1, PSA 82.57, QED 0.54
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: DXYBEOOKXLMROC-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.42, ALogP 3.31, HBA 6, HBD 2, PSA 93.57, QED 0.59
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: DEYZGKXTVSBRIY-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.42, ALogP 3.31, HBA 6, HBD 2, PSA 93.57, QED 0.59
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCCOCC(F)(F)F)nc1
InChIKey: KEOOQQCPBYZSRM-IBGZPJMESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.48, ALogP 3.33, HBA 7, HBD 2, PSA 102.8, QED 0.43
Compound (SMILES): CC(O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1
InChIKey: MTISEOQZAIKNFX-CVMIBEPCSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 3.89, HBA 7, HBD 2, PSA 102.8, QED 0.42
Compound (SMILES): Cc1cc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cnc1CO
InChIKey: ZFXRHMDWEZEBTB-IBGZPJMESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.5, ALogP 3.64, HBA 7, HBD 2, PSA 102.8, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1COc2cccc(-c3ccncc3)c2C1
InChIKey: YQIDSLFXPFOWIF-SFHVURJKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 411.47, ALogP 3.37, HBA 6, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): COCCn1nc(C)c(C(=O)N[C@@H]2COc3cccc(-c4ccncc4)c3C2)n1
InChIKey: ZBTWXCSGAHBTJU-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.45, ALogP 2.03, HBA 7, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): COCCn1nc(C)c(C(=O)N[C@@H]2COc3cccc(-c4cccnc4)c3C2)n1
InChIKey: OWCJHLUHPFYWOT-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.45, ALogP 2.03, HBA 7, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): Cc1nn(CC(C)C)nc1C(=O)N[C@@H]1COc2cccc(-c3cccnc3)c2C1
InChIKey: UJPPVXOKSRLWCP-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 391.48, ALogP 3.04, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3cncnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: IAMSGDHGEMFJQC-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.41, ALogP 3.6, HBA 6, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: BEZZRZYETXKPJS-HNNXBMFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.41, ALogP 3.22, HBA 7, HBD 1, PSA 95.46, QED 0.6
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)cn1
InChIKey: NLLYXEPGGVAVHY-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.44, ALogP 3.61, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: VOINGHQJWLVWMC-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.44, ALogP 3.36, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): Cc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: WHKCHEYISYPOKV-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.41, ALogP 3.52, HBA 6, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: XIEZGHCOLVZNLM-AWEZNQCLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.41, ALogP 3.22, HBA 7, HBD 1, PSA 95.46, QED 0.6
Compound (SMILES): Cc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: XNLIHMAFOZJPBG-HNNXBMFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 444.41, ALogP 3.52, HBA 6, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: LRHQXIQLHVPUNA-INIZCTEOSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human voltage-gated Na channel 1.2 by cell based patch clamp technique
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 474.44, ALogP 3.36, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): Cc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: BTZNGISWSFYCTA-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.23, QED 0.61
Compound (SMILES): CNc1ccc(C=C2C(=O)Nc3ccc(I)cc32)cc1
InChIKey: XEPONHHBWQCUKU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta(1 to 42) aggregates after 30 mins by Thioflavin-S-based fluorescence assay
Measurement: Ki = 5057 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.2, ALogP 3.83, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)Nc3ccc(I)cc32)cc1
InChIKey: UKQFLSBOEQVNAM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta(1 to 42) aggregates after 30 mins by Thioflavin-S-based fluorescence assay
Measurement: Ki = 4672 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.22, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CNc1ccc(/C=C2\Nc3ccc(I)cc3C2=O)cc1
InChIKey: RRXNKIRFKWHJJD-NVNXTCNLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta(1 to 42) aggregates after 30 mins by Thioflavin-S-based fluorescence assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 376.2, ALogP 3.98, HBA 3, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\Nc3ccc(I)cc3C2=O)cc1
InChIKey: FJVAZLHBKFAQQI-SXGWCWSVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta(1 to 42) aggregates after 30 mins by Thioflavin-S-based fluorescence assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.22, ALogP 4.01, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: STGSGLZBXACHOX-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 assessed as inositol phosphate accumulation
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.38, ALogP 1.95, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-XMMPIXPASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-1) subtype
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CMKNFFUUKQPJOF-LETIRJCYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): CCOCC1(COCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: JGAPWJRMEQDHGG-JOCHJYFZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor
Measurement: Kd = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 430.55, ALogP 4.71, HBA 4, HBD 3, PSA 74.96, QED 0.38
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-GGAORHGYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOC4)N3)n2)cc1
InChIKey: VIQAUCPQTICPGJ-PWOUQQLPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.48, ALogP 4.52, HBA 3, HBD 3, PSA 65.73, QED 0.49
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCSCC4)N3)n2)cc1
InChIKey: LRRPBUZCJGWMNN-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.58, ALogP 5.63, HBA 3, HBD 3, PSA 56.5, QED 0.41
Compound (SMILES): [O-][S+]1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: DFCUYQJNXQZEGT-HYMMBLMBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.58, ALogP 4.64, HBA 3, HBD 3, PSA 79.56, QED 0.41
Compound (SMILES): O=S1(=O)CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: UAWQTTVKSRHYOM-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.58, ALogP 4.31, HBA 4, HBD 3, PSA 90.64, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: NVCZJEBFHBWLRZ-RMVMEJTISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.64, ALogP 6.13, HBA 4, HBD 3, PSA 86.04, QED 0.32
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCNCC4)N3)n2)cc1
InChIKey: RAJFOGCRMAERDF-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.53, ALogP 4.49, HBA 3, HBD 4, PSA 68.53, QED 0.41
Compound (SMILES): CC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: LWTCFFYHTFIAEA-XQZUBTRRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.56, ALogP 4.74, HBA 3, HBD 3, PSA 76.81, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: QCHZQEKTYADHMQ-LETIRJCYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human Erg expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.62, ALogP 4.16, HBA 4, HBD 3, PSA 93.88, QED 0.41
Compound (SMILES): COC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: WLWPJGTZCVDLGP-LETIRJCYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.56, ALogP 4.96, HBA 4, HBD 3, PSA 86.04, QED 0.41
Compound (SMILES): CNC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: XHIMQCYKHSICAY-LETIRJCYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.58, ALogP 4.54, HBA 3, HBD 4, PSA 88.84, QED 0.37
Compound (SMILES): [N-]=C=[Se].[Na+]
InChIKey: YTCRRZPPDGMMBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 105.99
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: VYEODKODWNEGOD-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.52, ALogP 3.23, HBA 6, HBD 3, PSA 99.77, QED 0.4
Compound (SMILES): O=C(Nc1nccc(-c2ccncc2)n1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: FZAQPNUIZQNXKM-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.51, ALogP 3.33, HBA 7, HBD 2, PSA 92.69, QED 0.46
Compound (SMILES): O=C(Nc1cccc(-c2ccncc2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: FPOTYKVBBGYCQW-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 414.53, ALogP 4.54, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): COc1ccc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: JPBHIEUPWCNYJD-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.56, ALogP 4.55, HBA 6, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): COc1cc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc(-c2ccncc2)c1
InChIKey: XXBUSSGGOFWDDC-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 444.56, ALogP 4.55, HBA 6, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc1-c1ccncc1
InChIKey: DPZHDDLVLCMWGA-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.56, ALogP 4.55, HBA 6, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc(-c2ccncc2)c1
InChIKey: AFWNZGMHIZENTJ-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 458.54, ALogP 4.24, HBA 6, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): Cc1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1
InChIKey: CPBSLAZOCYUNLG-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.55, ALogP 3.54, HBA 6, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): CCc1cc2c(C3=NNC(=O)CC3C)ccc(OC)n2n1
InChIKey: AANQKBYLNYXITN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 286.33, ALogP 1.77, HBA 5, HBD 1, PSA 67.99, QED 0.93
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(C)n2n1
InChIKey: MMYDBXDDXSPMLR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.34, ALogP 2.07, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(CC)n2n1
InChIKey: KKXHYUOBTDGDQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 284.36, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.94
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(OC)n2n1
InChIKey: ACSDCBWODAPPBR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 286.34, ALogP 1.77, HBA 5, HBD 1, PSA 67.99, QED 0.93
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(SC)n2n1
InChIKey: KBPHBFNJCJZDHJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.4, ALogP 2.48, HBA 5, HBD 1, PSA 58.76, QED 0.89
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(NC)n2n1
InChIKey: BJQJDHWFJFYKHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.35, ALogP 1.8, HBA 5, HBD 2, PSA 70.79, QED 0.9
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(CO)n2n1
InChIKey: VJQDTJVEBHJNDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 286.34, ALogP 1.25, HBA 5, HBD 2, PSA 78.99, QED 0.89
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(C(C)O)n2n1
InChIKey: DACZVODNGIHJBK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 300.36, ALogP 1.81, HBA 5, HBD 2, PSA 78.99, QED 0.91
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(C(C)=O)n2n1
InChIKey: OVBZNAFTGRNFAO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 298.35, ALogP 1.96, HBA 5, HBD 1, PSA 75.83, QED 0.88
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: IDPCPRHAKGSESY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2ccnn12
InChIKey: WKYAMDXMROXBGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 258.28, ALogP 1.2, HBA 5, HBD 1, PSA 67.99, QED 0.88
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C3CC3)nn12
InChIKey: FBBVWKSZBRMYOX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.35, ALogP 2.08, HBA 5, HBD 1, PSA 67.99, QED 0.94
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)F)nn12
InChIKey: IJXSFRKWJCEZLP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.29, ALogP 2.14, HBA 5, HBD 1, PSA 67.99, QED 0.94
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)(F)F)nn12
InChIKey: DFVJWLRSIVTIHA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)(F)F)oc12
InChIKey: ZQJJIMQIUJPQGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.27, ALogP 3.32, HBA 4, HBD 1, PSA 63.83, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)(F)F)sc12
InChIKey: LJWCABCBRFYYJJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2sc(C(F)(F)F)nc12
InChIKey: YQMXYKOQALLQDZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.33, ALogP 3.18, HBA 5, HBD 1, PSA 63.58, QED 0.91
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2[nH]c(C(F)(F)F)nc12
InChIKey: UVESLSKZETUFEH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.28, ALogP 2.45, HBA 4, HBD 2, PSA 79.37, QED 0.89
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)n2cc(C(F)(F)F)nc12
InChIKey: HXQYFZDZEQNEES-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): CCc1ccc2c(C3=NNC(=O)C3(C)C)ccc(OC)c2n1
InChIKey: HRCXBJGIEHQXCR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 297.36, ALogP 2.67, HBA 4, HBD 1, PSA 63.58, QED 0.95
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2ccc(C(F)(F)F)nc12
InChIKey: XDXBNXARQCXPTK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 337.3, ALogP 3.12, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
InChIKey: JLPPGUDAOKSTLH-LTBUOFSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 801.43, ALogP 7.26, HBA 8, HBD 6, PSA 170.78, QED 0.05
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
InChIKey: JCAWIMDCJRNFFT-YPCKZBKDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 872.51, ALogP 6.76, HBA 9, HBD 7, PSA 199.88, QED 0.04
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4ccccc34)cc2)cc1)[C@@H](C)CC
InChIKey: CVZBLBBXIMVEQC-UQNYQZROSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 951.22, ALogP 6.64, HBA 10, HBD 8, PSA 228.98, QED 0.03
Compound (SMILES): Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
InChIKey: AUMDBEHGJRZSOO-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of Casein kinase 1 epsilon
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.82, ALogP 2.99, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Cl
InChIKey: SUFULCJGYIVCAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human phosphorylated N-terminal-His6 tagged VEGFR2 catalytic domain using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate after 60 mins by mobility shift assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.69, ALogP 5, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1cccc(CO)c1
InChIKey: UPVJJOGZAKVERR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human unphosphorylated N-terminal-His6 tagged VEGFR2 catalytic domain using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate after 60 mins by mobility shift assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.72, HBA 4, HBD 1, PSA 55.49, QED 0.78
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N3CCOCC3)cc2)cc(OC)c1Br
InChIKey: TXQWQSGSTDIGNQ-ZVHZXABRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 492.37, ALogP 3.14, HBA 7, HBD 1, PSA 81.62, QED 0.45
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(-n3cccn3)cc2)cc(OC)c1Br
InChIKey: YPIBFZQJCQFGFY-YDZHTSKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.33, ALogP 3.49, HBA 7, HBD 1, PSA 86.97, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: GKGZVFYMXSXLJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.4, ALogP 2.67, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(F)cc3s2)cs1
InChIKey: WMRINZZGUMOYEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.39, ALogP 2.81, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(Cl)cc3s2)cs1
InChIKey: JVDVYWTYPYGQRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.84, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): Cc1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1
InChIKey: SOGLIJJXPISIRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 2256 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.43, ALogP 2.98, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)cs1
InChIKey: XXVUFPZOYZWTGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 4524 nM (pChEMBL 5.340000152587891)
Descriptors: MW 341.4, ALogP 2.58, HBA 7, HBD 1, PSA 116.19, QED 0.58
Compound (SMILES): CC(=O)c1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1
InChIKey: QMHWBVHBDHGOGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 2.87, HBA 6, HBD 1, PSA 90.12, QED 0.74
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: YFHYMEDHUPKGAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 5484 nM (pChEMBL 5.260000228881836)
Descriptors: MW 379.51, ALogP 4.28, HBA 7, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: DSJHCHFNKMUDNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.51, ALogP 3.9, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): O=S(=O)(c1cc(-c2nc3ccccc3s2)cs1)N1CCC[C@@H]1CO
InChIKey: CVAOFEVINQVDSH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.52, ALogP 3.17, HBA 6, HBD 1, PSA 70.5, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(F)c(Cl)c3s2)cs1
InChIKey: DPACTBWJOMBGJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant Cdk2/cyclin E incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 348.83, ALogP 3.46, HBA 5, HBD 1, PSA 73.05, QED 0.77