lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-AUWJEWJLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: UGGRLDVMPAOIFF-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc(Br)c2ccccc12
InChIKey: NCPWXKOHFJBWEP-LHHYNMKPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: JUSBDZIBILCYFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 4.26, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): Oc1cc(Nc2ccc(Cl)c(Cl)c2)nc(O)n1
InChIKey: LIRVMDIXHXAYMS-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 272.09, ALogP 2.94, HBA 5, HBD 3, PSA 78.27, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: YJJIOYPSLPQCAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor in A431 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 396.45, ALogP 5.08, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: XHVDNUGMYNEUDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of Epidermal growth factor receptor in A431 cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 382.42, ALogP 5.29, HBA 5, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCC2)cc(Br)c2ccccc12
InChIKey: AFSSAOBKLVREBP-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1cnc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BBZRRZHQHYRCIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 253.31, ALogP 1.29, HBA 5, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): Nc1nc(Cl)cc(Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: IPNLIYUZWFQPKO-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition against coupled primase-DNA polymerase I assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.55, ALogP 3.76, HBA 4, HBD 2, PSA 63.83, QED 0.83
Compound (SMILES): Cc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: ASSOJPJBNSNTEH-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 528.97, ALogP 3.04, HBA 8, HBD 4, PSA 138.24, QED 0.33
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cc1cccc(CCc2ccc3c(n2)NCCC3)c1)c1cccnc1
InChIKey: ZFAFRTHFBFICQH-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 444.54, ALogP 3.49, HBA 5, HBD 3, PSA 104.21, QED 0.47
Compound (SMILES): c1cc2c(N3CCNCC3)nc3ccsc3n2c1
InChIKey: XYOILXJZQNPSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 258.35, ALogP 1.96, HBA 5, HBD 1, PSA 32.57, QED 0.72
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QYWDOJXSLBBWLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): O=C(CC1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: BNFRIDBZBVFJIR-FPHMAPQXSA-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 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 765.91, ALogP 7, HBA 5, HBD 5, PSA 161.9, QED 0.1
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccnc1
InChIKey: BHDLQEOXHBGVFT-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 1.61, HBA 6, HBD 4, PSA 133.31, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc2cc(CN3CC[S+]([O-])CC3)sc2s1
InChIKey: FJKDQGNFFZKEKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 350.51, ALogP 1.17, HBA 6, HBD 1, PSA 86.46, QED 0.84
Compound (SMILES): c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1
InChIKey: FMWXWOAWFBYPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: NSLCGVDBXCHQFK-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 493.58, ALogP 2.62, HBA 8, HBD 3, PSA 126.43, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cccc(C)c3)ncnc2c1
InChIKey: FAGJCAQBJKSOOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor in A431 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.35, ALogP 3.81, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cccc(Cl)c3)ncnc2c1
InChIKey: ULYRDVLBRYCXFF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor in A431 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.77, ALogP 4.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc2cc(C(=O)NCC(O)CO)sc2s1
InChIKey: HCUVEKKNJNJSOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 336.42, ALogP -0.31, HBA 7, HBD 4, PSA 129.72, QED 0.6
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCC3)C2)cc(Br)c2ccccc12
InChIKey: JBWREVQKLWMQCO-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WFPIAZLQTJBIFN-DVZOWYKESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.98, ALogP 4.24, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: UKQXWBMAVBHAKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor in A431 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 324.77, ALogP 4.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccc(F)cc4)CC3)c3cccn3c2n1
InChIKey: ARCIIEQRTPPAQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 3.35, HBA 6, HBD 0, PSA 45.9, QED 0.53
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: ZHKBEFRQNFTOHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 357.46, ALogP 3.51, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccsc4)nn23)cc1
InChIKey: WEDYAXJXVWGXMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): Oc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: UCRYOFLEQOTQFN-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.23, ALogP 1.51, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): CCCCCCC(=O)NC(COC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: FNIRMJUFDZGOPC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 452.64, ALogP 7.31, HBA 3, HBD 2, PSA 67.43, QED 0.33
Compound (SMILES): c1ccc(Oc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: UXZWCMZNERUUGD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 4.74, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cc1cc(C)cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1
InChIKey: WPVBITLNIHHKGY-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 419.5, ALogP 2.19, HBA 6, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCC2)cc(Br)c2ccccc12
InChIKey: KRQFTVXGLAIKHZ-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C(O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: BEQRYKGDEGNALQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.2, ALogP 1.04, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1
InChIKey: FBSRQIPWINDALQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for ability to inhibit autophosphorylation of the Epidermal growth factor receptor in human epidermoid carcinoma cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 430.31, ALogP 2.67, HBA 8, HBD 2, PSA 88.09, QED 0.62
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc(C(=O)O)cc2)c1OC
InChIKey: KZSFROFZPJXGFV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.43, ALogP 2.35, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21
InChIKey: HICFFJZGXWEIHN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.87, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCC2)cc(Br)c2ccccc12
InChIKey: AFSSAOBKLVREBP-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Fc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: OKGJPMZATLJSGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 371.38, ALogP 4.06, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NOJDWMFLLITOEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 305.34, ALogP 2.81, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCCCC4)nn23)cc1
InChIKey: BKRXHJILYBHJGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccoc4)nn23)cc1
InChIKey: YBHLQPIYKPUFSS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): Cc1ccnc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SFNAMQNOKAGOEZ-WGHHUXKWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 646.81, ALogP 3.22, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): Cc1nsc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: XMZJHJWRJGSPBC-SBZNDKMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 652.84, ALogP 3.28, HBA 9, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: JRXNWTIRACLYGX-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.53, ALogP 2.6, HBA 6, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: UGGRLDVMPAOIFF-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NEOJJVVOYKDEHZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.31, ALogP 2.56, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CN(C)C1CC(c2ccc(Br)cc2)c2ccccc21
InChIKey: FAVRAXVBHORDCR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 316.24, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZJFAPZUPMLSMHT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1c(C(=O)NC2CCN(C3C4CCCC3CCC4)CC2)cc(Br)c2ccccc12
InChIKey: PDTZJFWZZFJDIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 485.47, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: KJGJYHSHMUFLOA-GFCCVEGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.41, ALogP 0.73, HBA 6, HBD 4, PSA 118.97, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(C)n1
InChIKey: SZWRRABFHREDHM-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 420.49, ALogP 1.59, HBA 7, HBD 3, PSA 120.86, QED 0.5
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O
InChIKey: KQVRGIRNMDCIEB-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1(=O)=O
InChIKey: HEHZCMROVKSJTK-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: AXQTVYXHMODLGF-RAFCNTFUSA-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 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 538.69, ALogP 4.92, HBA 3, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): Cc1ccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c2c1
InChIKey: YBHYYGMWUGITQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: BOSOVNGIOQDIAC-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cc1cccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c12
InChIKey: NURMFSYNABAOFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): O=C(O)/C=C/c1ccccc1O
InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1cccnc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: PHDPGJPLZABKFA-ZSTMXQQGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 632.78, ALogP 2.91, HBA 8, HBD 4, PSA 141.09, QED 0.27
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IZQHULBHKPGOAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: YNTPPOZAYYWSFD-SSDOTTSWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 301.32, ALogP -0.3, HBA 6, HBD 4, PSA 118.97, QED 0.44
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-DVZOWYKESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2C3CCCC2CCC3)cc(Br)c2ccccc12
InChIKey: OXPSOFUXALIQFQ-MCLLYFMISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 485.47, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCCC2)cc(Br)c2ccccc12
InChIKey: JVVXYJOBIBKLSD-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: PMFGUFKMTACZHR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): c1ccc(Cc2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: CEKLYQQZGFQPAC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.41, ALogP 3.84, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CCCc1n[nH]c2c(=O)[nH]c(-c3ccccc3)nc12
InChIKey: VAHVRRBMGUFRSD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from rabbit platelets
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.29, ALogP 2.27, HBA 3, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): CN(C)C1CC(c2ccc(F)c(F)c2)c2ccccc21
InChIKey: AQPODZLKHFVDGO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OC)c1
InChIKey: YHQKAILNGYAYKF-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 479.56, ALogP 2.23, HBA 8, HBD 3, PSA 126.43, QED 0.39
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2ccccc2S1(=O)=O
InChIKey: ZPDVGCNXBJNBDB-MRVPVSSYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 285.32, ALogP 0, HBA 5, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1ccc2c(c1)NCCN([C@H](C)C(=O)NO)S2(=O)=O
InChIKey: WBMFTZHBDMFDSO-MRVPVSSYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 315.35, ALogP 0.01, HBA 6, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(F)cc21
InChIKey: JOESEFFNJUCYQM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1ccc2c(c1)NCN([C@H](C)C(=O)NO)S2(=O)=O
InChIKey: FWIXCOHQTREFPI-SSDOTTSWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 301.32, ALogP -0.04, HBA 6, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnc4)nn23)cc1
InChIKey: QJBCFALTTSBEEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SPZGXONNVLTQDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 236.64, ALogP 0.9, HBA 4, HBD 1, PSA 103.3, QED 0.61
Compound (SMILES): c1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: CWUDXTOMSGYZBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 5.24, HBA 5, HBD 0, PSA 43.08, QED 0.41
Compound (SMILES): c1ccc(CCCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: LDSZEQFXAQLMOV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12
InChIKey: MXQUEDUMKWBYHI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.37, ALogP 2.67, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): c1ccc(CCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: GDQHTINQBXUUJK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4.57, HBA 5, HBD 0, PSA 52.31, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ZSWDNCJKCGDTKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 4.58, HBA 5, HBD 0, PSA 46.32, QED 0.47
Compound (SMILES): CCOc1ccccc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIKey: SRVVOQVTSUQJCP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human corpus cavernosum
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.32, ALogP 2.03, HBA 5, HBD 1, PSA 72.8, QED 0.8
Compound (SMILES): COc1ccc2c(c1)NCCN(CC(=O)NO)S2(=O)=O
InChIKey: KDIMQQWECGDHDT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 301.32, ALogP -0.38, HBA 6, HBD 3, PSA 107.97, QED 0.52
Compound (SMILES): CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: VAKQWULGGDTKGR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.52, ALogP 4.96, HBA 4, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): COc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: LDTMDWOXHYGMAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 330.19, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Clc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: IUABIMIVYIMTEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): CCCc1n[nH]c2c(O)nc(-c3ccccc3OCC)nc12
InChIKey: LSJMCZVDVVSHJA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.35, ALogP 3.08, HBA 5, HBD 2, PSA 83.92, QED 0.76
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: USPFJPDEADLGIG-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 435.49, ALogP 3.96, HBA 6, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccc1)c1ccccc1
InChIKey: MNLTXGNMKKIXGG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.61, ALogP 6.59, HBA 2, HBD 3, PSA 53.16, QED 0.36
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)nc1
InChIKey: IVVHFTRDYKTGCC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)n1
InChIKey: VXVLSQVFRWSMKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Clc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: GXLMDLJKUOQUDD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2
InChIKey: NLKNPWNNYCYNKB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.49, ALogP 3.91, HBA 6, HBD 0, PSA 74.39, QED 0.42
Compound (SMILES): CC(Oc1nn2c(-c3ccccc3)nnc2c2ccccc12)c1ccccn1
InChIKey: IUQSZUWRMNDZII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OCC)c1
InChIKey: WJPORLWHPJGLSC-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 507.61, ALogP 3.01, HBA 8, HBD 3, PSA 126.43, QED 0.33
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCC3)CC2)cc(Br)c2ccccc12
InChIKey: IBSUSMRNKCYPFQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: SPMRKSIEUHZTAA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nc12
InChIKey: NEYKRKVLEWKOBI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 504.61, ALogP 0.97, HBA 9, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CHMFFBQMSYJXTP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: IBPJOIOGTFGBRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZEXDXAZYHUYJAL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3C(F)(F)F)ccc2S1(=O)=O
InChIKey: AWUFNEOCKCVYDD-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 429.42, ALogP 2.68, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1
InChIKey: AVYWYSFUVCHTCM-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 432.5, ALogP 1.87, HBA 6, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)nc23)c1
InChIKey: OBPPQMUVDDMIQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for ability to inhibit autophosphorylation of the Epidermal growth factor receptor in human epidermoid carcinoma cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 411.27, ALogP 3.3, HBA 7, HBD 3, PSA 104.3, QED 0.45
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3C2CCCCC2)cc(Br)c2ccccc12
InChIKey: OBVLIYLZARBQBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 485.47, ALogP 6.06, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc(Br)c2ccccc12
InChIKey: NCPWXKOHFJBWEP-NDKMIFBWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: KFIXLPNCOAUSPO-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 391.45, ALogP 1.58, HBA 6, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3)ccc2S1(=O)=O
InChIKey: BNTJDVFEUJBXMT-GFCCVEGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.42, ALogP 1.66, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: MAPLEBZZVBOXKC-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 492.6, ALogP 2.65, HBA 8, HBD 4, PSA 129.23, QED 0.31
Compound (SMILES): CN(C)c1ncc2ncnc(Nc3cccc(Br)c3)c2n1
InChIKey: MEEGNTPYUPZJPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for ability to inhibit autophosphorylation of the Epidermal growth factor receptor in human epidermoid carcinoma cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.2, ALogP 2.99, HBA 6, HBD 1, PSA 66.83, QED 0.79
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccccc3)ccc2S1(=O)=O
InChIKey: DXGJDBTUJCUBRD-GFCCVEGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 377.42, ALogP 1.79, HBA 6, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): Oc1[nH]c(Nc2ccc(F)c(F)c2)nc2ncnc1-2
InChIKey: BUWKCTNPZMZBFW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 263.21, ALogP 2.03, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): COc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: SUQIESLQCIUEKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCCC3)CC2)cc(Br)c2ccccc12
InChIKey: YPWMABJCFITXHU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.71