lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: ROZXAOHUYCQNLS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.3, ALogP 3.7, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3c(F)cccc3F)c1)CC2
InChIKey: NIHPOZNNOSDBPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 449.38, ALogP 5.65, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]ccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VCCUORNBSLECNP-FGLZHOHTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 662.74, ALogP 5.49, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc21
InChIKey: OIGBRZDZOWDPQG-YXTVTTSWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 676.77, ALogP 5.5, HBA 6, HBD 5, PSA 166.83, QED 0.14
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1)CC2
InChIKey: QAHSLFRXUDDOIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COC(=O)C1C(c2ccc(/C=C\Br)cc2)CC2CCC1N2C
InChIKey: QRRDJSMVPRYYBA-KTKRTIGZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in human embryonic kidney cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 364.28, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COCc1cccc(CC(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-HZGHLMDASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): CCCCCC(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-ZYDVLUBLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C)c(-c3cnccc3C)c1)CC2
InChIKey: CBYNVWMUBJNWTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.45, ALogP 5.99, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3c(C)ccnc3C)c1)CC2
InChIKey: BWXWMZPAKOINJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.45, ALogP 5.99, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3C)c1)CC2
InChIKey: HHPRAHDTAYRIFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): Oc1cc(-c2ccc[nH]2)nc2cc3c(cc12)OCO3
InChIKey: PVHCVBUOCBOEJW-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 254.25, ALogP 2.66, HBA 4, HBD 2, PSA 67.37, QED 0.7
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: CKFBIYVXNYYXAI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 251.29, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSCc1nn[nH]n1
InChIKey: RYDCYDHZIZMYHC-NBGZVGPFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.54, ALogP 2.36, HBA 6, HBD 2, PSA 95, QED 0.44
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccncc3)c1)CC2
InChIKey: UIOUZAKDFIQYKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cnccc3C)c1)CC2
InChIKey: CNYCTYLQOYVVNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 428.41, ALogP 5.07, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COC(=O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: MUBZHMHTJMLOHH-WZUSVKQHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.53, ALogP 2.82, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cnccc3C)c1)CC2
InChIKey: VSGPZSVKVXFLOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccccn3)c1)CC2
InChIKey: RHSKPMJDUUCLAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1)CC2
InChIKey: SCUPRUBSMMOZTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.47, ALogP 6.08, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-LRTHXSJKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1CCCCC1
InChIKey: RSHHWIMRRJFJJN-GJOXONGWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 351.49, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1(c2ccccc2)CC1
InChIKey: DVDIXSPSNQPVNX-QHYGYJHXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.5, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: UZCVIBSSODXGNY-XIFFAYIDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 359.47, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(Cl)cc1)C2
InChIKey: AAEKULYONKUBOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by rat striatal dopamine transporter
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in human embryonic kidney cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: SIIICDNNMDMWCI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for binding affinity to dopamine reuptake sites in the tissue homogenates prepared from primate rat striatum using [3H]CFT as radioligand
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S
InChIKey: VLRCFULRQZKFRM-KQYNXXCUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Rate constant for inactivation of erbB-1 receptor of A431 human epidermoid carcinoma cells
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 283.31, ALogP -1.04, HBA 9, HBD 4, PSA 119.31, QED 0.52
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(O)c2cc1OC
InChIKey: WYKXXNRFYDQUDT-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c(OC)c1
InChIKey: RSKUDFXPSUILEX-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.32, ALogP 3.35, HBA 6, HBD 1, PSA 70.04, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(Cl)ccc3n2)cc1
InChIKey: RJLIRWCQLYBRNB-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1ccc2nc(-c3ccc(O)cc3)cc(O)c2c1
InChIKey: MZFBDYXSPMCMSX-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 267.28, ALogP 3.32, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)c(OC)cc3n2)cc1OC
InChIKey: GLVDOXITTLWVGF-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.36, ALogP 3.64, HBA 6, HBD 1, PSA 70.04, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(C=C(Br)Br)cc2)CC2CCC1N2C
InChIKey: NVNZDUXXKQYTHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in human embryonic kidney cells
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 443.18, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(/C=C\I)cc2)CC2CCC1N2C
InChIKey: ABXUYGWOEIXKBD-KTKRTIGZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in human embryonic kidney cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 411.28, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)cc1OC
InChIKey: VNNVVLQSFWKLGZ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.32, ALogP 3.35, HBA 6, HBD 1, PSA 70.04, QED 0.8
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(OC)c(OC)cc3n2)c1
InChIKey: AZKCYXFUWAIBGV-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 311.34, ALogP 3.63, HBA 5, HBD 1, PSA 60.81, QED 0.8
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2)
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)cc1
InChIKey: OBBCMZTVWBVNPS-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 3.64, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-c2cc(O)c3cc4c(cc3n2)OCO4)c1
InChIKey: DNLQKUBRTBSWQY-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.32, ALogP 3.35, HBA 6, HBD 1, PSA 70.04, QED 0.8
Compound (SMILES): CC(C)Cc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: HBPZKGXSSLBHMF-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 541.62, ALogP 3.79, HBA 8, HBD 1, PSA 113.94, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): COc1cccc2c1C(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)CCO2
InChIKey: WVZTWBKXINSVHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.51, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): COc1ccc2nc(-c3ccccn3)cc(O)c2c1
InChIKey: BXJVCIMXOZDEFT-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): Oc1cc(-c2ccccn2)nc2cccc(F)c12
InChIKey: FKJLMNPHRRHQHI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): Oc1cc(-c2ccccn2)nc2cc(F)ccc12
InChIKey: RJACOAGSXQLRII-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): CN(C)c1cccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c1
InChIKey: PMTYBDLJRSCTJI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 308.34, ALogP 3.4, HBA 5, HBD 1, PSA 54.82, QED 0.79
Compound (SMILES): Oc1cc(-c2ccc(Oc3ccccc3)cc2)nc2cc3c(cc12)OCO3
InChIKey: RLBXEENBVHIEDK-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.37, ALogP 5.13, HBA 5, HBD 1, PSA 60.81, QED 0.55
Compound (SMILES): CC(C)(c1ccccc1)C(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: QJAUBUSJQRXFTG-GETIXZKPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.52, ALogP 3.91, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): Cc1nccc2c1[nH]c1cc(O)ccc12
InChIKey: SATMZMMKDDTOSQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 198.22, ALogP 2.73, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccc(F)cc3)c1)CC2
InChIKey: JQFXXJWMPNICNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(OC)ccc3n2)c1
InChIKey: FVTUSWUAAUJBRP-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): COc1ccc(OC)c(-c2cc(O)c3cc4c(cc3n2)OCO4)c1
InChIKey: DHCDLLDPADKCKN-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 325.32, ALogP 3.35, HBA 6, HBD 1, PSA 70.04, QED 0.8
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
InChIKey: GZWPHROGQGOESZ-HJWRWDBZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1Cl)CC2
InChIKey: KAPIMFXUEAUWJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.84, ALogP 6.02, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1ccc2c(c1)OCCC2CNCCCc1ccccc1
InChIKey: ATXGQTCCNBGDHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.42, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C(CNCCCc1ccccc1)CCO2
InChIKey: NEFBXSSWNMJLSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 311.42, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3ccncc3)cc1)CC2
InChIKey: ZQGJURWSBLKGJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3cccnc3)nc1)CC2
InChIKey: UFWHHDBSWOBBQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)CCc1ccccc1
InChIKey: GDVRZKITCJWGMS-KWBANXLOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 373.49, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CC(O)(/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)Cc1ccccc1
InChIKey: IGVPZJXNGDQLRO-MUEFQPRUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.49, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)CCc1ccc(-c2nn[nH]n2)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZYQXGOWSFDOILT-LTLCPEALSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 985.16, ALogP 0.77, HBA 13, HBD 10, PSA 325.24, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)CCc1ccc(CC(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SIRFEAODYXDUGI-LQWITFIISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 975.16, ALogP 1.22, HBA 11, HBD 10, PSA 308.08, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MJCQVODOVWSYPR-LTLCPEALSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propanoyl binding to cholecystokinin type A receptor was determined in fresh rat pancreatic tissue membranes
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1013.19
Compound (SMILES): COc1ccc2nc(-c3cccc(N(C)C)c3)cc(O)c2c1
InChIKey: UOIMUFPOYNIRLB-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 294.35, ALogP 3.68, HBA 4, HBD 1, PSA 45.59, QED 0.8
Compound (SMILES): O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VDYYAZEHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C=C(Br)Br)cc1)N2
InChIKey: AEYFRZGFXCIRPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in human embryonic kidney cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 429.15, ALogP 4.17, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1C)CC2
InChIKey: QGKVYGWDMOWGKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)cc1
InChIKey: NDNZFEQAUOGRDA-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 295.29, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(-c3cccnc3)ccc1F)CC2
InChIKey: NTNQMMLNOPGXJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(O)c2cc3c(cc2n1)OCO3
InChIKey: FMFZHVAQMJFXDO-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.29, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)cc1
InChIKey: GUYRKUKTQPPPFK-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 308.34, ALogP 3.4, HBA 5, HBD 1, PSA 54.82, QED 0.79
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cccnc3)c1)CC2
InChIKey: SCIWSGYMXWZBPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(O)c3ccc(F)cc3n2)cc1
InChIKey: CKKNQZFHAOVUDZ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 269.27, ALogP 3.76, HBA 3, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)CCO2
InChIKey: BMPFOIOFNWMANH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.51, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(/C=C\Br)cc1)N2
InChIKey: PETAHELMBJGYJY-HJWRWDBZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in human embryonic kidney cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 350.26, ALogP 3.45, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)ccc3n2)cc1
InChIKey: OMDFUGQWTUUDGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): Oc1c2c(nc3cc4c(cc13)OCO4)-c1ccccc1CC2
InChIKey: OOMKPZBFYSEJHI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.31, ALogP 3.43, HBA 4, HBD 1, PSA 51.58, QED 0.69
Compound (SMILES): Oc1cc(/C=C/c2ccccc2)nc2cc3c(cc12)OCO3
InChIKey: LHJNKMCREMQIKG-VOTSOKGWSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 291.31, ALogP 3.84, HBA 4, HBD 1, PSA 51.58, QED 0.78
Compound (SMILES): COc1cc2nc(-c3cccc(N(C)C)c3)cc(O)c2cc1OC
InChIKey: PJWSCEXBDGWQOM-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.38, ALogP 3.69, HBA 5, HBD 1, PSA 54.82, QED 0.79
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): Clc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: CPOUJACQGWJJQB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from histamine H3 receptor in rat brain membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 288.74, ALogP 2.82, HBA 4, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): O=C(CCCCC1CCCCC1)N1CCC(c2c[nH]cn2)CC1
InChIKey: YTCGNPGLMAECND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor affinity of compound was determined in rat cortical membranes using the H3 selective agonist ligand, [3H]N-alpha-methylhistamine
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.48, ALogP 4.26, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): c1coc(C2CN3CCC2CC3)c1
InChIKey: FRMNLSFKADQIJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 177.25, ALogP 2.09, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCC2
InChIKey: QDHZXGMIXINGGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.41, ALogP 4.68, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1SCc1ccccc1
InChIKey: PHHGSVMNRIEITB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.37, ALogP 4.3, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1
InChIKey: HRQKATLKWZKTOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Cc1noc(C2CN3CCC2CC3)n1
InChIKey: CJZKUTNGRZKBRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 193.25, ALogP 1.19, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): Oc1cc(-c2ccccn2)nc2ccc(Cl)cc12
InChIKey: COWYBWWMAYMRFL-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Tested for 50 % inhibition of tubulin polymerization by turbidimetric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CCN1C(=O)CC2(CCN(C)CC2)C1=O
InChIKey: UIHKDOBBVHGTAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 210.28, ALogP 0.48, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CC(C)CCC#CCCc1c[nH]cn1
InChIKey: FGSZNBGTIGFMGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 190.29, ALogP 2.78, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): CCC#CCCc1c[nH]cn1
InChIKey: KXZPBLYVPNSMHH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 148.21, ALogP 1.76, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): Cn1cncc1CCN
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 125.17, ALogP -0.08, HBA 3, HBD 1, PSA 43.84, QED 0.6
Compound (SMILES): CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCS2
InChIKey: UUUXOINBGSTWMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.53, ALogP 6.13, HBA 2, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CS2
InChIKey: BIRLOYXSRCPMQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.47, ALogP 5.35, HBA 2, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cc(F)cc(F)c3)c1)CC2
InChIKey: WZSHMSZLYVIMJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.38, ALogP 5.65, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc(O)c1SCc1ccccc1
InChIKey: KBAWDIDRQPXFII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.37, ALogP 4.01, HBA 5, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COC(=O)c1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1
InChIKey: XQDVXONCEAEMFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.41, ALogP 4.09, HBA 6, HBD 1, PSA 76.74, QED 0.54
Compound (SMILES): Oc1c2c(nc3cc4c(cc13)OCO4)-c1ccccc1CCC2
InChIKey: DQXAWFSTXPMMEP-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 305.33, ALogP 3.82, HBA 4, HBD 1, PSA 51.58, QED 0.69
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCc2c[nH]cn2)cc1Br
InChIKey: MFMMJKGZEGTTSV-DEDYPNTBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.23, ALogP 1.91, HBA 5, HBD 3, PSA 99.6, QED 0.39
Compound (SMILES): CC1(C)COc2ccc(C(=O)CCCC3CC3)cc21
InChIKey: UVJOGJFNIPVEGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.36, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CN(C)c1cccc(-c2cc(O)c3ccccc3n2)c1
InChIKey: XWELPBNDFIRDQP-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 264.33, ALogP 3.67, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): Oc1cc(-c2ccccc2Cl)nc2cc3c(cc12)OCO3
InChIKey: SHMPNORMVOCNRJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.71, ALogP 3.99, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccccc3)c1)CC2
InChIKey: VMBKNKMDWXZGME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc3c(cc12)OCO3
InChIKey: YACAQGYKZIDSJC-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.27, ALogP 3.34, HBA 4, HBD 1, PSA 51.58, QED 0.73
Compound (SMILES): CCCCOc1c(C(=O)c2ccccc2)cnc2[nH]ncc12
InChIKey: DARUYCQCOQATNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.34, ALogP 3.37, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c1
InChIKey: WLLYUAYHKVYLTP-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 295.29, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): COc1cc(-c2cc(O)c3ccccc3n2)cc(OC)c1OC
InChIKey: CEYWUEALBWWZAX-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.34, ALogP 3.63, HBA 5, HBD 1, PSA 60.81, QED 0.8
Compound (SMILES): CC(C)CCOc1c(C(=O)c2ccccc2)c[nH]c2nncc1-2
InChIKey: XMDWITMUBUAPGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 3.57, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: DVNYRUINGXRVIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.51, ALogP 4.83, HBA 5, HBD 2, PSA 79.54, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(O)c3ccccc3n2)c1
InChIKey: NINMRZJWLHKQKT-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CN(C)c1ccc(-c2cc(O)c3ccccc3n2)cc1
InChIKey: JCICERHEBLRBAF-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 264.33, ALogP 3.67, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): O=C(OC1CCCCC1)c1ccccc1CSc1c(O)oc(-c2ccccc2)cc1=O
InChIKey: WGYKJAJPOVITOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.53, ALogP 5.79, HBA 6, HBD 1, PSA 76.74, QED 0.39
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc(O)c1SCc1ccccc1
InChIKey: SEBMBTIBNDZHLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.37, ALogP 4.01, HBA 5, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c(OC)c1OC
InChIKey: YYFCKMGXGBYSNO-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.35, ALogP 3.36, HBA 7, HBD 1, PSA 79.27, QED 0.77
Compound (SMILES): COc1cc(-c2cc(O)c3cc4c(cc3n2)OCO4)cc(OC)c1OC
InChIKey: MUPGULYIRYEJSB-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.35, ALogP 3.36, HBA 7, HBD 1, PSA 79.27, QED 0.77