lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc3c(c(-c4cccnc4)c1)OCC3)CC2
InChIKey: SXBHICYVWPUTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.44, ALogP 5.31, HBA 4, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Cl)c(-c3cccnc3)c1)CC2
InChIKey: QODRLEBXZLZSBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.84, ALogP 6.02, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3cccnc3)cc1)CC2
InChIKey: XMPCLHRCNNVLNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
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(Cl)c(-c3cnccc3C)c1)CC2
InChIKey: JPJZJSNUFFGCEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 461.87, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C(C)(C)C)c(-c3cccnc3)c1)CC2
InChIKey: NDJFLWVVLZIUKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.51, ALogP 6.67, HBA 3, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): COc1cccc2c1OCCC2CN1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: HQDLFPOLHWHLGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity against Dopamine receptor D2 using [3H]raclopride radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): COc1ccc2c(c1)OCCC2CN1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: LPSPHNRNDAXWOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity against Dopamine receptor D2 using [3H]raclopride radioligand
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 407.51, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): c1ccc2c(c1)[nH]c1c(-c3c[nH]cn3)nccc12
InChIKey: HUTBKGSJEGKJBG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: DKYQJTXTKSMTHK-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 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 662.74, ALogP 5.49, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): O=C(O)CCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: GYDHQUSXESKSIV-FCRBFTOGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 391.53, ALogP 3.13, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): O=C(O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: AFVYXQHLVZPGPW-NBGZVGPFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 377.51, ALogP 2.74, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: ROZXAOHUYCQNLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 662.74, ALogP 5.49, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1)CC2
InChIKey: QAHSLFRXUDDOIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line by using [125I]RTI-55 as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: CKFBIYVXNYYXAI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter
Measurement: Ki = 242.29 nM (pChEMBL 6.619999885559082)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line by using [125I]RTI-55 as radioligand
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for binding affinity to Serotonin transporter sites in homogenates prepared from rat cortical membranes using [3H]paroxetine as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human erbB-2 receptor tyrosine kinase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.31, ALogP -1.04, HBA 9, HBD 4, PSA 119.31, QED 0.52
Compound (SMILES): COC(=O)C1C(c2ccc(C=C(Br)Br)cc2)CC2CCC1N2C
InChIKey: NVNZDUXXKQYTHC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line by using [125I]RTI-55 as radioligand
Measurement: Ki = 6.73 nM (pChEMBL 8.170000076293945)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line by using [125I]RTI-55 as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.28, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: The compound was evaluated for antagonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 4 (P2Y4)
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 = 320 nM (pChEMBL 6.5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity against Dopamine receptor D2 using [3H]raclopride radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.51, ALogP 2.99, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): CC(C)(c1ccccc1)C(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: QJAUBUSJQRXFTG-GETIXZKPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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) incubated for 2 hrs in presence of [gamma-33P]-ATP by radioactivity based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
InChIKey: GZWPHROGQGOESZ-HJWRWDBZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [123I]RTI-55 from DAT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity against Dopamine receptor D2 using [3H]raclopride radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity against Dopamine receptor D2 using [3H]raclopride radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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 EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1013.19
Compound (SMILES): O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VDYYAZEHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line by using [125I]RTI-55 as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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)Nc1cc(-c3cccnc3)ccc1F)CC2
InChIKey: NTNQMMLNOPGXJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
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(E255K) 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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cccnc3)c1)CC2
InChIKey: SCIWSGYMXWZBPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity against Dopamine receptor D2 using [3H]raclopride radioligand
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against human dopamine transporter in dog kidney cell line by using [125I]RTI-55 as radioligand
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
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]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 288.74, ALogP 2.82, HBA 4, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): c1coc(C2CN3CCC2CC3)c1
InChIKey: FRMNLSFKADQIJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.41, ALogP 4.68, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): Cc1noc(C2CN3CCC2CC3)n1
InChIKey: CJZKUTNGRZKBRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 193.25, ALogP 1.19, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 >= 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 210.28, ALogP 0.48, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCS2
InChIKey: UUUXOINBGSTWMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2).
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.38, ALogP 5.65, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCc2c[nH]cn2)cc1Br
InChIKey: MFMMJKGZEGTTSV-DEDYPNTBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-alpha-methylhistamine-induced response
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.36, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, 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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c1
InChIKey: WLLYUAYHKVYLTP-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 295.29, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(O)c3ccccc3n2)c1
InChIKey: NINMRZJWLHKQKT-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3
InChIKey: ZMYDAPJHGNEFGQ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization (ITP)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.26, ALogP 3.06, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: WSIGXVIJXZJQQB-IPIYZFISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1373.67
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@H]1C
InChIKey: YRGIQICNKWCKCO-CJNGLKHVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity tested in vitro at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCCC2(C)C
InChIKey: PGIRHMOXRXNJAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 328.5, ALogP 5.81, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): C(#CCCC1CCCC1)CCc1c[nH]cn1
InChIKey: XFHACGZTJUJXHB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 216.33, ALogP 3.32, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: WSIGXVIJXZJQQB-IKCYIKGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1373.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: DTOXTAPVGGMSBI-DVDZSZLESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1373.67
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@@H]1C
InChIKey: YRGIQICNKWCKCO-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro Inhibitory activity tested at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(N)=O)NC1=O
InChIKey: AAMCVRWFZKNHTH-AKSNCSMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1317.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: DTOXTAPVGGMSBI-OCVCKPGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1373.67
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JQTXWEHBUDESJC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 281.4, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCN2C
InChIKey: VVYDUAYNVQZALE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.5, ALogP 5.47, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): c1ccc2c(NCCN3CCCCC3)ccnc2c1
InChIKey: KPSFNCKPJLRCDE-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 255.36, ALogP 3.13, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Ability to displace binding of [3H]AMPA to recombinant human Ionotropic glutamate receptor AMPA 2
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 0.61, HBA 5, HBD 3, PSA 103.79, QED 0.75
Compound (SMILES): CC1(C)COc2c(C3CCCC3)cc(C(=O)CCCC3CC3)cc21
InChIKey: DQBUVASGOMAQID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.48, ALogP 5.78, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CCC1(C)COc2ccc(C(=O)CCCC3CC3)cc21
InChIKey: JPIGIUVXKZACAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.39, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1cnc2ccccc2c1NCCCN1CCCCC1
InChIKey: AEFHCZSZYOUTHK-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 283.42, ALogP 3.83, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CN(CCCN1CCCCC1)c1c2c(nc3ccccc13)CCCC2
InChIKey: OPIYSQMEONMIPR-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.51, ALogP 4.43, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): c1ccc2c(NCCN3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: WGEJVJPDALKEOC-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 309.46, ALogP 4.01, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): O=C(NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(F)(F)F
InChIKey: BVASVOATLGXWDS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 510.52, ALogP 5.79, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): Cc1onc(O)c1C[C@@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-RXMQYKEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): Clc1ccc2c(NCCCCCN3CCCCC3)ccnc2c1
InChIKey: OYIDGNVXLKBYMS-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.89, ALogP 4.96, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: SYYDKSAZFGXESM-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.83
Compound (SMILES): Clc1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: KQQJOBYYDOVVTN-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.93, ALogP 5.89, HBA 4, HBD 1, PSA 37.39, QED 0.51