lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(OC[C@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for its ability to displace [125I]alpha-bungarotoxin (alpha-BgT) from K28 cells expressing human Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2F)Sc2ccccc2-n2cccc21
InChIKey: JNVLNRMXUGTHKQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 380.44, ALogP 5.25, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): CC(=O)OC1=C(c2ccccc2F)Sc2ccccc2-n2cccc21
InChIKey: GZOGWCBOVJEXNB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.4, ALogP 5.11, HBA 4, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): COc1cccc2c1C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: YPRKQXGDPALXAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc(Cl)c(Cl)cc2C2=NCCN21
InChIKey: JOBHARMVZDXCRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 353.64, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): OC1(c2ccccc2)c2cc(Cl)ccc2C2=NCCN21
InChIKey: TXMKWLMXNSUAPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CSc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ISFPMZBOTSJQDY-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.56, ALogP 7.71, HBA 3, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: BPGNWJZOLVBWNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 294.35, ALogP 2.35, HBA 4, HBD 1, PSA 45.06, QED 0.92
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)O)c2)c1
InChIKey: CHYBHLSELYOETG-GJZUVCINSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.54, ALogP 3.75, HBA 7, HBD 3, PSA 137.75, QED 0.32
Compound (SMILES): OC1(c2ccccc2)c2c(Cl)cccc2C2=NCCN21
InChIKey: KGXSWLWIHQIERE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCN21
InChIKey: HIXQQSRYYLKPER-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 319.19, ALogP 3.26, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: LRUSIZZJKVAAMO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.51, ALogP 1.58, HBA 7, HBD 3, PSA 130.31, QED 0.53
Compound (SMILES): CC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: AKBFRMUPYJQUON-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.53, ALogP 2.68, HBA 7, HBD 2, PSA 104.29, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(-c4ccc5ncsc5c4)cc3)n2)cc1)N1CCNCC1
InChIKey: GEAPVWOLRPIXJU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 528.66, ALogP 4.76, HBA 8, HBD 2, PSA 100.11, QED 0.33
Compound (SMILES): Oc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: NFNRNOMETYDQMI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 280.33, ALogP 2.05, HBA 4, HBD 2, PSA 56.06, QED 0.84
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: IJAQOHJCVHKRNN-RPBOFIJWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 457.53, ALogP 3.94, HBA 5, HBD 3, PSA 111.45, QED 0.4
Compound (SMILES): COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: IAUDUYJHOKBQLW-CFRMEGHHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.49, ALogP 7, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C(C)C)Oc1ccc(F)cc1-3
InChIKey: QXUJGHLIYHYUAH-WGARJPEWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 425.55, ALogP 8.11, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: POBJRIPOMSIISZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 6918 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.49, ALogP 2.39, HBA 8, HBD 2, PSA 130.36, QED 0.44
Compound (SMILES): CCCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HYKRMHHQPATRRG-YSMPRRRNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 425.55, ALogP 7.94, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): COc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: QLMIKFCWDKOLHP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 425.51, ALogP 2.49, HBA 7, HBD 2, PSA 96.45, QED 0.63
Compound (SMILES): Cc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: YTWQNULBHPTLOD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.52, ALogP 2.79, HBA 6, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: WKOLOBYDQWDTKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 452.54, ALogP 2.44, HBA 7, HBD 3, PSA 116.32, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(Cl)cc3)n2)cc1)N1CCNCC1
InChIKey: ADDJZCFRZPJIHD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 429.93, ALogP 3.13, HBA 6, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIKey: SSNVUEXJJQDRMC-RPBOFIJWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.52, ALogP 4.24, HBA 4, HBD 2, PSA 74.15, QED 0.52
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3(C)C)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: DJLOPBNMNYCRDV-SQHAQQRYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 541.6, ALogP 4.35, HBA 7, HBD 3, PSA 137.75, QED 0.3
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)N(C)C3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: YGLPUVVQJYSLJA-VPUSJEBWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.59, ALogP 3.53, HBA 6, HBD 3, PSA 131.76, QED 0.35
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(Cl)c(C(=O)O)c2)c1
InChIKey: IHOKXHNBNUTHMF-RDGATRHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491.98, ALogP 4.6, HBA 5, HBD 3, PSA 111.45, QED 0.36
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
InChIKey: MYDJWFCWWHPKCH-FBHDLOMBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 389.5, ALogP 7.05, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Br)Oc1ccc(F)cc1-3
InChIKey: PLBNJBDMVLYMMO-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Cl)Oc1ccc(F)cc1-3
InChIKey: RFNPESLVOMQSMD-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 417.91, ALogP 7.64, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1F)Oc1ccc(F)cc1-3
InChIKey: PMTFOILKAFIZEU-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(C(=O)O)cc2)c1
InChIKey: CYMHTKKOUMCVCF-RPBOFIJWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.53, ALogP 3.94, HBA 5, HBD 3, PSA 111.45, QED 0.4
Compound (SMILES): CC(=O)OC1=C(c2ccc(F)cc2)Sc2ccccc2-n2cccc21
InChIKey: ACVAYFWUOYGQCJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.4, ALogP 5.11, HBA 4, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc(OC)c1OC
InChIKey: IZGQPLWVVNTXJB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 485.57, ALogP 2.51, HBA 9, HBD 2, PSA 114.91, QED 0.5
Compound (SMILES): COc1cccc2c1C1=NCCN1C2(O)c1ccc(Cl)cc1
InChIKey: JIVIBEFNFXNPFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: LCWPWPFSABPKJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)O)c2)c1
InChIKey: DRCHYIQEOVOYNJ-RDGATRHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.52, ALogP 4.08, HBA 5, HBD 3, PSA 111.45, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-NSHDSACASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine clonal Alpha-1A adrenergic receptor
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was determined in guinea pig cortex using [3H]SNF8702 as radioligand
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1075.19
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
InChIKey: MEFYNCWNNHNHMN-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: WVAGWWGCPIPVSM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 474.57, ALogP 1.13, HBA 8, HBD 3, PSA 147.38, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccn1)Oc1ccc(F)cc1-3
InChIKey: OOKFNRNSFDKPIG-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 384.45, ALogP 6.39, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: MCGRVFVQNGSVIY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.58, ALogP 1.88, HBA 8, HBD 2, PSA 121.36, QED 0.56
Compound (SMILES): N#Cc1cccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)c1
InChIKey: ITJVYQKATUIZIG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 420.5, ALogP 2.35, HBA 7, HBD 2, PSA 111.01, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1)N1CCNCC1
InChIKey: QJFSYXKBSGYKAS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 395.49, ALogP 2.48, HBA 6, HBD 2, PSA 87.22, QED 0.69
Compound (SMILES): C[S+]([O-])c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: LOVZMSWXBKTPFD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 457.58, ALogP 2.22, HBA 7, HBD 2, PSA 110.28, QED 0.55
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C=O)Oc1ccc(F)cc1-3
InChIKey: DTHAYAUUSLOISY-MSXFZWOLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.48, ALogP 6.8, HBA 3, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3
InChIKey: KCVAVMXQQQXOLI-KSEXSDGBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 398.48, ALogP 6.69, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1)Oc1ccc(F)cc1-3
InChIKey: JXKBRVHDTSWUJM-UUYOSTAYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 384.45, ALogP 6.39, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VQFLIHCSQSPSJT-QFEZKATASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.52, ALogP 7.55, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3
InChIKey: HMBNPWKLPBPJMY-CFRMEGHHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C(F)(F)F)Oc1ccc(F)cc1-3
InChIKey: KRGHYOHPNZAIEO-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 451.46, ALogP 8.01, HBA 2, HBD 1, PSA 21.26, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1)N1CCNCC1
InChIKey: UCALGAJMXMXUOX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 4074 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.47, ALogP 2.76, HBA 6, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
InChIKey: CWXNSHLNBNLSSS-QFEZKATASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.54, ALogP 7.06, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C#N)Oc1ccc(F)cc1-3
InChIKey: GPYINFZHNYJFJI-MSXFZWOLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.48, ALogP 6.86, HBA 3, HBD 1, PSA 45.05, QED 0.48
Compound (SMILES): OC1(c2ccc(Br)cc2)c2ccccc2C2=NCCN21
InChIKey: RAZRHYOBZPAGEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 329.2, ALogP 2.72, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): COC(=O)c1cccc(N[C@@H](Cc2cccc(C)c2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: YKGCZJXHFVVNSC-FTJBHMTQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 515.57, ALogP 3.73, HBA 7, HBD 3, PSA 137.75, QED 0.31
Compound (SMILES): N#C[C@H](COCc1cccc(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)Nc1ccccc1
InChIKey: MCJNEOXSKWPBMT-RPWUZVMVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.5, ALogP 3.63, HBA 5, HBD 3, PSA 111.45, QED 0.42
Compound (SMILES): COC(=O)c1cc(C(=CCCCSC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: NFDITGDISLEISZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 513.44, ALogP 6.16, HBA 7, HBD 0, PSA 71.06, QED 0.28
Compound (SMILES): COC(=O)C1=C(c2ccc(C(C)=O)c(C(C)=O)c2)CC2CCC1N2C
InChIKey: WIQKRMGNDCWEGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 2.88, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(C(C)=O)c(C(C)=O)c2)CC2CCC1N2C
InChIKey: CFMJSXBSNWAVPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human SERT
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.42, ALogP 2.83, HBA 5, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GZQYSJMGAGACBO-ZJZGAYNASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Effective concentration for stimulation of platelet aggregation
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 617.8, ALogP -0.85, HBA 7, HBD 8, PSA 249.91, QED 0.05
Compound (SMILES): OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCN21
InChIKey: OYWHYTUIHQDEED-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): OC1(c2ccccc2F)c2ccccc2C2=NCCCN21
InChIKey: FYQQNOWQHCVRHH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 282.32, ALogP 2.49, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Nc1c2c(nc3cnccc13)OCCC2
InChIKey: HSSQLNQCMMAAPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase isolated from human erythrocytes.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 201.23, ALogP 1.54, HBA 4, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(O)c/c(=N\c4ccccc4)oc23)C(O)C1
InChIKey: BAKDMSIYUPKGBK-RELWKKBWSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 382.42, ALogP 2.56, HBA 7, HBD 4, PSA 109.66, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
InChIKey: ILDPUOKUEKVHIL-QYYRPYCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.52
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LOGOEBMHHXYBID-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: MAFLHOXURZCIKH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 488.6, ALogP 1.85, HBA 8, HBD 3, PSA 133.39, QED 0.46
Compound (SMILES): N#Cc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: CWTAXHMFNPDIGT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 3802 nM (pChEMBL 5.420000076293945)
Descriptors: MW 420.5, ALogP 2.35, HBA 7, HBD 2, PSA 111.01, QED 0.65
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC(=O)NC1(C(=O)NCCCC(=O)N[C@@H](CO)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)CCCCCC1
InChIKey: JAHLQUZQPXZJCT-CYJRSITMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1037.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-LLMHPEMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas Cholecystokinin type A receptor
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CCCC(=O)O)Cc1ccccc1
InChIKey: UZQIDIIZXYPHBH-KGODSOPOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas Cholecystokinin type A receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 642.8, ALogP 5.12, HBA 5, HBD 5, PSA 149.62, QED 0.16
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: REMAMJQTIPBFTH-KRPDHNRESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas Cholecystokinin type A receptor
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 612.73, ALogP 4.63, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N
InChIKey: CQKMBZHLOYVGHW-QYYRPYCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity at rat adenosine A3 receptor in RBL-2H3 cells
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): OC(CCN1CCN(c2ccc3ccccc3n2)CC1)c1csc2ccccc12
InChIKey: QIIWIJVYPXMMIG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCCCN21
InChIKey: JDGHEGQYEARKKK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 347.25, ALogP 4.04, HBA 3, HBD 1, PSA 35.83, QED 0.85
Compound (SMILES): OC(CCN1CCN(c2ccc3sccc3c2)CC1)c1csc2ccccc12
InChIKey: NWAOYZLUBBEZAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.59, ALogP 5.36, HBA 5, HBD 1, PSA 26.71, QED 0.48
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccccc12
InChIKey: GSUYNCSYMOXEEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.57, ALogP 4.31, HBA 6, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccccc12
InChIKey: KPJPDPHSTNUEQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.54, ALogP 3.92, HBA 6, HBD 1, PSA 45.17, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
InChIKey: LVCVMYKRVFAVCM-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.49, ALogP 7.3, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): C[C@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
InChIKey: BXENDTPSKAICGV-LKBUQDJMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase mutant (Tyr-181 to Cys)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.46, ALogP 5.09, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): COc1c(I)cc(C[C@H](NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1I
InChIKey: QXMGYNWKMJYAPN-QVQZGIGXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activity of Radio-ligand Peptides upon the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1042.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: HBBDNILILOBVKM-UVUUWJHSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activity of Radio-ligand Peptides upon the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 726.75, ALogP 1.38, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)O
InChIKey: JKORGGRFHONGKP-LUWDTFEBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 925.19, ALogP 1.76, HBA 10, HBD 11, PSA 322.55, QED 0.03
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)CCCC2
InChIKey: KVGMGGLTJLJDFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified radiometric assay
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): OC1(c2ccc(Cl)cc2Cl)c2ccccc2C2=NCCN21
InChIKey: QGGJQGSZPWIKSW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 319.19, ALogP 3.26, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE; ND: not determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OKIJEOJBCCXHLH-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 803.02, ALogP -0.06, HBA 11, HBD 10, PSA 310.68, QED 0.04
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCCCN21
InChIKey: GJJALNSUHRUMFW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 278.36, ALogP 2.74, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: JIUFMEWGZOGTDZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.77, ALogP 4.32, HBA 5, HBD 3, PSA 125.82, QED 0.53
Compound (SMILES): CCCN(CCC)C1CCC2=C(CCC/C2=N\OC)C1
InChIKey: PQHRVMZXOMRVOE-ISLYRVAYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for percent intrinsic activity towards Dopamine receptor D2 in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.44, ALogP 4.14, HBA 3, HBD 0, PSA 24.83, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FDBIFJGWCWHUPD-GCNYMACQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 817.05, ALogP 0.15, HBA 11, HBD 9, PSA 287.9, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN1CCN=C1N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YAKLGSFYTUQYBF-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 843.04, ALogP -1.17, HBA 13, HBD 10, PSA 326.28, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCNC1NCCN1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LNZZSNMCNGPDHL-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 845.06, ALogP -1.73, HBA 13, HBD 12, PSA 320.75, QED 0.03
Compound (SMILES): CCNC(=N)NCCC[C@H](N)C(=O)/N=C(/N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: JQOMFKZSHXBCPP-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 845.06, ALogP -0.66, HBA 10, HBD 12, PSA 332.57, QED 0.03
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1
InChIKey: NDEXRLSYNXSBIM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.33, ALogP 3.57, HBA 7, HBD 3, PSA 168.96, QED 0.37
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: HAQJDPAHYIINDW-WBHSCNQWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 628.77, ALogP 4.73, HBA 5, HBD 5, PSA 149.62, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: QNLKJSGZMGMFBW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 343.38, ALogP 2.42, HBA 6, HBD 0, PSA 73.66, QED 0.78
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: OLFIHCKGMDLZFK-XBUJOUKBSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Activity against serine protease porcine pancreatic elastase (PPE)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 544.56, ALogP 2.19, HBA 5, HBD 3, PSA 124.68, QED 0.36
Compound (SMILES): COC(=O)C1C(c2ccc(O)c(O)c2)CC2CCC1N2C
InChIKey: KFDFKTMFADMFFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human DAT
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 291.35, ALogP 1.84, HBA 5, HBD 2, PSA 70, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: BJVZKVDNIYWWSB-NVGCLXPQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 527.75, ALogP 2.06, HBA 8, HBD 3, PSA 119.98, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: PIFPEOIFYCDCNA-TXSOCPGVSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1505.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCNC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WJBXIMDDWCOIEN-GCNYMACQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 817.05, ALogP 0.2, HBA 11, HBD 10, PSA 296.69, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OTFZHUWITMKDIT-CIYBFAGOSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 831.07, ALogP 0.54, HBA 11, HBD 9, PSA 287.9, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KOGXZVUCFKIDJW-ODKJCKIQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human Neurotensin receptor 2
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 817.01, ALogP -1.52, HBA 11, HBD 11, PSA 349.06, QED 0.03