lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1cc(OC)c(C(=O)NC2CN(C)CCN(CC)C2)cc1Cl
InChIKey: ZXIGYXVBZYGZFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 368.91, ALogP 2.15, HBA 5, HBD 2, PSA 56.84, QED 0.81
Compound (SMILES): COc1ccc2c(c1Oc1ccc(N)cc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: BUDFRUAPLRUWRQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.57, ALogP 5.24, HBA 5, HBD 2, PSA 102.09, QED 0.33
Compound (SMILES): O=C(O)CCC(CP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: GZNKYXXCKRYSFH-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Compound was tested for inhibition of the Folate hydrolase
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 282.18, ALogP 0.3, HBA 4, HBD 4, PSA 149.2, QED 0.44
Compound (SMILES): O=Cc1cccnc1N1CCN(CCCCN2C(=O)COCC2=O)CC1
InChIKey: VRWHAGFNMQIDTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 0.18, HBA 7, HBD 0, PSA 83.05, QED 0.39
Compound (SMILES): Cc1nnc(-c2cccnc2N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)o1
InChIKey: KPWDDKVILBTFCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 466.59, ALogP 3.05, HBA 8, HBD 0, PSA 95.67, QED 0.45
Compound (SMILES): Cc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: UAMYAAMXKHZTHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.55, ALogP 3, HBA 5, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)Nc1ccc(F)cc1)C2
InChIKey: WISKHMRPXGTZNS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.47, ALogP 4.46, HBA 4, HBD 2, PSA 88.1, QED 0.58
Compound (SMILES): Cc1cccnc1N1CCN(CCCCN2C(=O)CC(C)(C)CC2=O)CC1
InChIKey: WECVLPMJJAUVSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 2.47, HBA 5, HBD 0, PSA 56.75, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)N2Cc3ccc(OC)c(OCc4ccccc4)c3CC2C(=O)O)cc1
InChIKey: PSJJMQJLCQVKBX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.5, ALogP 4.33, HBA 5, HBD 2, PSA 97.33, QED 0.54
Compound (SMILES): CCN1CCCCC(NC(=O)c2cc(Cl)c(NC)cc2OC)C1
InChIKey: QCORICSISJGQIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.87, ALogP 2.99, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2Cl)CC1
InChIKey: PTBHTCKFKFQPHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.98, ALogP 3.65, HBA 6, HBD 0, PSA 56.75, QED 0.65
Compound (SMILES): COC(=O)c1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1
InChIKey: MZCOGVHKALYHMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.57, ALogP 2.78, HBA 8, HBD 0, PSA 83.05, QED 0.47
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: GHBCIXGRCZIPNQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: WFEOSUOHPMGASR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.53, ALogP 2.9, HBA 8, HBD 0, PSA 99.89, QED 0.37
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: PJUPJKSRBKZKIZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 576.48, ALogP 6.75, HBA 4, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): O=Cc1cccc(C(=O)Sc2ccc(Cl)cc2)n1
InChIKey: UERWYWNFNQIFLX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 277.73, ALogP 3.48, HBA 4, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): CCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MBSWNUDCJIHLDI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.66, ALogP 5.82, HBA 8, HBD 1, PSA 94.4, QED 0.22
Compound (SMILES): CCCSc1nnc(-c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: GAZKVCNJQNIAJF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.57, ALogP 5.45, HBA 6, HBD 2, PSA 97.11, QED 0.31
Compound (SMILES): CCSc1nnc(-c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: MVXLQRRYBLQKIQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 458.54, ALogP 5.06, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CCN1CCCCC(NC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: UREJLDJPNXRLEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 325.84, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)N(C)c1ccccc1)C2
InChIKey: LFIJNLJPIFCAHT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 446.5, ALogP 4.34, HBA 4, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): CC(=O)C1=C(C(C)=O)C(C(C)=O)C=C2OC3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)C3C=C21
InChIKey: BHHFPYMJMBRAOG-BHTJTLQTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 424.58, ALogP 5.52, HBA 4, HBD 0, PSA 60.44, QED 0.6
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2ccccc2c1
InChIKey: BHYHIEMPROVLIW-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.38, ALogP 2.46, HBA 6, HBD 3, PSA 99.74, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCCC1
InChIKey: YSXKXJJKSMKIBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CCOC(=O)c1c(Cl)c2c(c(CCn3cnc4c3NC=NCC4O)c1Cl)CCCC2
InChIKey: URBLRIPCIVXUMW-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.35, ALogP 3.98, HBA 7, HBD 2, PSA 88.74, QED 0.67
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCCO)C(=O)OC2
InChIKey: UVPJMDATXMSXJO-UXBLZVDNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.36, ALogP 2.64, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)Cc1c(Cl)cccc1Cl)C2
InChIKey: HPNFXYVEYRGQBY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 500.38, ALogP 5.16, HBA 4, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): O=Cc1cccc(C(=O)Sc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MWXREQAIYJDYOR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 288.28, ALogP 2.73, HBA 6, HBD 0, PSA 90.17, QED 0.37
Compound (SMILES): O=Cc1cccc(C(=O)Sc2ccccc2Cl)n1
InChIKey: HNPPZUQWZIUDON-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 277.73, ALogP 3.48, HBA 4, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): CCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SYNROGAWDRKZBR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 530.1, ALogP 6.85, HBA 7, HBD 1, PSA 85.17, QED 0.15
Compound (SMILES): CCNc1cc(OC)c(C(=O)NC2CCCCN(CC)C2)cc1Cl
InChIKey: NXJMOFREJPLYOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.89, ALogP 3.38, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DEPOCTDJAFKUNK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.65, ALogP 4.83, HBA 8, HBD 1, PSA 117.46, QED 0.24
Compound (SMILES): COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CCC2C(C)(C)CCC[C@]12C
InChIKey: SJKXQWZJYOQHJG-PGMWNZCJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.5, ALogP 5.75, HBA 3, HBD 2, PSA 49.69, QED 0.67
Compound (SMILES): C[C@H]1CCC2C(C)(C)CCC[C@]23Oc2ccc(O)cc2C[C@]13C
InChIKey: UYLGYRGJFUJKFM-GVCJGPNSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.47, ALogP 5.33, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): COc1c(C(=O)O)cc(CCn2cnc3c2NC=NCC3O)c2c1CCCC2
InChIKey: IMHIJBVQLDLZAX-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.44, ALogP 2.2, HBA 7, HBD 3, PSA 108.97, QED 0.73
Compound (SMILES): CCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NODXAMFYUHYYBY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 554.68, ALogP 5.4, HBA 9, HBD 2, PSA 123.5, QED 0.2
Compound (SMILES): COc1ccc(COc2c(OC)ccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
InChIKey: PHKOHUWGKPCJNE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 551.64, ALogP 5.76, HBA 5, HBD 1, PSA 85.3, QED 0.28
Compound (SMILES): Nc1nc(O)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: AYDSBKMPDDZABS-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR transformylase in hog liver
Measurement: IC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28
Compound (SMILES): CCCCc1nnc(SC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KYBBOYHLQBAARV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 405.53, ALogP 4.24, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): CCCCc1nnc(SC(C)(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RDSUKXNJCGTKDH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.58, ALogP 5.92, HBA 5, HBD 1, PSA 68.01, QED 0.46
Compound (SMILES): N#Cc1ccc(C=O)nc1SCc1c(Cl)cccc1Cl
InChIKey: ZIMDDBUYLJSPMR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 323.2, ALogP 4.36, HBA 4, HBD 0, PSA 53.75, QED 0.62
Compound (SMILES): O=Cc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: KOCUQODENWZPBH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.12, ALogP 3.45, HBA 3, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CCCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SFEAZLPYCTUTIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 548.07, ALogP 5.14, HBA 8, HBD 1, PSA 119.31, QED 0.26
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1OCc1ccccc1)CCCC2
InChIKey: AXCDYZWOZNCTII-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.59, ALogP 4.25, HBA 8, HBD 2, PSA 97.97, QED 0.46
Compound (SMILES): COC(=O)C1Cc2c(ccc(OC)c2Oc2ccc(N)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: FTKUXUVNESZDSL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.6, ALogP 5.33, HBA 6, HBD 1, PSA 91.09, QED 0.26
Compound (SMILES): CCCCc1nnc(SCC(=O)OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MWZRJRSBBOOBGW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 439.54, ALogP 4.3, HBA 7, HBD 1, PSA 94.31, QED 0.37
Compound (SMILES): CCCCc1nnc(SC(C(=O)O)c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: IZYPFAJSTQEKQF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.63, ALogP 5.54, HBA 7, HBD 3, PSA 134.41, QED 0.2
Compound (SMILES): CCCCc1nnc(SCc2ccc3ccccc3c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: ZSPXHRNCRWZZCF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 550.68, ALogP 7.07, HBA 6, HBD 2, PSA 97.11, QED 0.17
Compound (SMILES): O=C(NCc1ccccc1)C(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIKey: HPPRVVIEPVVPDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 840.87, ALogP 7.26, HBA 6, HBD 6, PSA 147.98, QED 0.05
Compound (SMILES): CCCCc1nnc(S(C)(=O)=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AAXLFCQNXVFETP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.53, ALogP 2.92, HBA 8, HBD 1, PSA 119.31, QED 0.45
Compound (SMILES): CCCCc1nn2c(-c3ccccc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XANOKPYGQMQAQH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.6, ALogP 5.74, HBA 7, HBD 1, PSA 89.58, QED 0.29
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC(CCO)C(=O)O)O1
InChIKey: IQBBFWUMZXRAND-HDTUZIMJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Affinity for human glucocorticoid receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.66, ALogP 3.95, HBA 7, HBD 3, PSA 113.29, QED 0.44
Compound (SMILES): CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC(CCO)C(=O)O)O1
InChIKey: ZPJYUPAWELQATJ-UBZAYJOISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Affinity for human glucocorticoid receptor
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.61, ALogP 3.33, HBA 7, HBD 3, PSA 113.29, QED 0.5
Compound (SMILES): CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZORHROMCXSOKDR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.63, ALogP 5.72, HBA 9, HBD 1, PSA 128.31, QED 0.13
Compound (SMILES): O=Cc1cccc(C(=O)Sc2ccc(F)c(F)c2)n1
InChIKey: BMOKYIOQNNIHPG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 279.27, ALogP 3.1, HBA 4, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): CC(C)c1nc(CN(C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)C2CC2)cs1
InChIKey: QMVLHLXYEJEQJU-FRUZEYDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 747, ALogP 6.44, HBA 9, HBD 4, PSA 145.78, QED 0.09
Compound (SMILES): Cc1cc(O)n2ncc(-c3ccccc3)c2n1
InChIKey: MWXRUCJYTLLVFT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): CCCCc1nnc(SCC(=O)c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: OGFPAIJDFVKIOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.63, ALogP 5.59, HBA 7, HBD 2, PSA 114.18, QED 0.18
Compound (SMILES): N#CCc1c(SSc2[nH]c3ccccc3c2CC#N)[nH]c2ccccc12
InChIKey: WRQVNXDOWPRYHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 374.49, ALogP 5.58, HBA 4, HBD 2, PSA 79.16, QED 0.45
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(O)c2c1
InChIKey: VMGSYFSQLSPXQM-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR transformylase in hog liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.44, ALogP 1, HBA 9, HBD 5, PSA 191.86, QED 0.31
Compound (SMILES): O=Cc1cccc(C(=O)Sc2cc(Cl)ccc2Cl)n1
InChIKey: IUYWSRMQDFOODV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.18, ALogP 4.13, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(NCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: OLNLRVHYZZQGBF-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR transformylase in hog liver
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 444.45, ALogP -0.06, HBA 9, HBD 7, PSA 199.79, QED 0.27
Compound (SMILES): CCCCc1nnc(SCc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: YDLBERHNGQEWCG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 530.65, ALogP 5.92, HBA 7, HBD 2, PSA 106.34, QED 0.22
Compound (SMILES): CCCCc1nnc(-c2ccncc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: BMEBBGQUNYZRDY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.52, ALogP 4.68, HBA 6, HBD 2, PSA 110, QED 0.38
Compound (SMILES): CCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YSNFYEFLAAIUOC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 511.66, ALogP 5.82, HBA 8, HBD 1, PSA 94.4, QED 0.22
Compound (SMILES): CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AQMXTPXPZOILAR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 526.63, ALogP 5.72, HBA 9, HBD 1, PSA 128.31, QED 0.13
Compound (SMILES): O=Cc1cccc(C(=O)Sc2c(Cl)cc(Cl)cc2Cl)n1
InChIKey: KJUUYENNPHBFEF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.62, ALogP 4.79, HBA 4, HBD 0, PSA 47.03, QED 0.59
Compound (SMILES): O=Cc1cccc(C(=O)Sc2cc(Cl)cc(Cl)c2)n1
InChIKey: LVPGSWWTOAVXNB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 312.18, ALogP 4.13, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): CCCCc1nnc(SCC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: WLAITKXCPFIYJZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 482.56, ALogP 3.88, HBA 8, HBD 2, PSA 123.41, QED 0.31
Compound (SMILES): CCCSc1nnc(CCCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: RHIHAWHWTPVHHB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 514.65, ALogP 5.95, HBA 6, HBD 2, PSA 97.11, QED 0.23
Compound (SMILES): CC(C)c1csc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)n1
InChIKey: XZGGZXSUFLLDSF-NLXXALOVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 707.92, ALogP 5.99, HBA 10, HBD 4, PSA 151.77, QED 0.1
Compound (SMILES): O=Cc1cccc(C(=O)Sc2cccc(Cl)c2)n1
InChIKey: USFJWLIAQVQZEG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.73, ALogP 3.48, HBA 4, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): O=Cc1cccc(C(=O)Oc2ccc(Cl)c(Cl)c2)n1
InChIKey: LVXLQICJRWHWAZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.11, ALogP 3.42, HBA 4, HBD 0, PSA 56.26, QED 0.49
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C1CNc2nc(N)nc(O)c2C1
InChIKey: KXOQULHDJQKBOP-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR transformylase in hog liver
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 458.48, ALogP 0.28, HBA 9, HBD 6, PSA 191, QED 0.3
Compound (SMILES): CCCCc1nnc(SCc2cccc(C)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: ULJVAWATHJODJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.65, ALogP 6.22, HBA 6, HBD 2, PSA 97.11, QED 0.23
Compound (SMILES): O=C(CCCc1c(SSc2[nH]c3ccccc3c2CCCC(=O)NCc2ccccc2)[nH]c2ccccc12)NCc1ccccc1
InChIKey: OHULBTKPWJQBHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 646.88, ALogP 8.73, HBA 4, HBD 4, PSA 89.78, QED 0.08
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: KOSBNNTYXSDXNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.65, ALogP 6.22, HBA 6, HBD 2, PSA 97.11, QED 0.23
Compound (SMILES): N#CCCc1c(SSc2[nH]c3ccccc3c2CCC#N)[nH]c2ccccc12
InChIKey: BWFSEWLGHWAHGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 402.55, ALogP 6.36, HBA 4, HBD 2, PSA 79.16, QED 0.35
Compound (SMILES): CCSc1nnc(COC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: BYTDUTIYAHNDDO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.5, ALogP 3.54, HBA 7, HBD 2, PSA 106.34, QED 0.5
Compound (SMILES): O=Cc1cccc(C(=O)Sc2ccc(Cl)c(Cl)c2)n1
InChIKey: SUCSXTJKFXDAES-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 312.18, ALogP 4.13, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): O=Cc1cccc(C(=O)Sc2c(Cl)cccc2Cl)n1
InChIKey: ROICOWNYFDLNEL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.18, ALogP 4.13, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): Cc1ncccc1/N=C/c1ccc(C#N)c(SCc2c(Cl)cccc2Cl)n1
InChIKey: RADXWURZXRKJON-OPEKNORGSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.33, ALogP 6.01, HBA 5, HBD 0, PSA 61.93, QED 0.38
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: GYMMKEUZHUBKQP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 544.63, ALogP 5.61, HBA 7, HBD 3, PSA 134.41, QED 0.2
Compound (SMILES): CCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: FNWLOPXKWAGUGP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.65, ALogP 5.92, HBA 7, HBD 2, PSA 106.34, QED 0.22
Compound (SMILES): CCCCc1nnc(SCc2cccc(Cl)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: YJUBRQARMPUNBI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 535.07, ALogP 6.57, HBA 6, HBD 2, PSA 97.11, QED 0.21
Compound (SMILES): CCCCc1nnc(SCc2ccc(C)cc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: RFACWBUFYPZDDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 514.65, ALogP 6.22, HBA 6, HBD 2, PSA 97.11, QED 0.23
Compound (SMILES): COc1cccc(SC(=O)c2cccc(C=O)n2)c1
InChIKey: HUECTFVNKPNUST-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 273.31, ALogP 2.84, HBA 5, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)C(O)Cc1c(SSc2[nH]c3ccccc3c2CC(O)C(=O)NCc2ccccc2)[nH]c2ccccc12
InChIKey: ZZEJZBLCZXHUBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 650.83, ALogP 5.89, HBA 6, HBD 6, PSA 130.24, QED 0.09
Compound (SMILES): CC(=O)OC(Cc1c(SSc2[nH]c3ccccc3c2CC(OC(C)=O)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ULJVYCBHZIELSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 734.9, ALogP 7.03, HBA 8, HBD 4, PSA 142.38, QED 0.07
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCC2)cc1
InChIKey: VMBLTTIYVBQGQH-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.35, ALogP 1.76, HBA 5, HBD 1, PSA 95.69, QED 0.85
Compound (SMILES): CCCCc1nnc(SCC(=O)O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: ZRIBFKOEXSAQKT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.54, ALogP 3.8, HBA 7, HBD 3, PSA 134.41, QED 0.36
Compound (SMILES): CCSc1nnc(C(F)(F)F)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: RSPASKIUYBLNFR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 450.44, ALogP 4.41, HBA 6, HBD 2, PSA 97.11, QED 0.52
Compound (SMILES): CCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: IRLNKXAOESAHHJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 535.07, ALogP 6.57, HBA 6, HBD 2, PSA 97.11, QED 0.21
Compound (SMILES): CCCCc1nnc(SCc2ccccc2Cl)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: DPVLKPTYCDXXGC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.07, ALogP 6.57, HBA 6, HBD 2, PSA 97.11, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(SC(=O)c2cccc(C=O)n2)cc1
InChIKey: MXPUOFBJTGJMLL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.34, ALogP 2.79, HBA 5, HBD 1, PSA 76.13, QED 0.69
Compound (SMILES): O=Cc1cccc(C(=O)Sc2ccc(Br)cc2)n1
InChIKey: SKBWGYSCIHJKNO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 322.18, ALogP 3.59, HBA 4, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): O=Cc1cccc(C(=O)Sc2ccc(F)cc2)n1
InChIKey: FAGANNYYUYYSOY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 261.28, ALogP 2.97, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): CCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TVCZOSYDEOWRTM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 516.07, ALogP 6.46, HBA 7, HBD 1, PSA 85.17, QED 0.21
Compound (SMILES): O=C1COCC(=O)N1CCCCN1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: RTBFPRRGWFDRQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.4, ALogP 0.28, HBA 8, HBD 0, PSA 109.12, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: AESXNYDCOYLGAH-SJORKVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta1 (VLA-4) of human RPMI-8866 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 457.34, ALogP 3.09, HBA 4, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): CCCSc1nnc(C(F)(F)F)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: KXTLCOJNWDVUML-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 464.47, ALogP 4.8, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S[C@@H]2CCOC2=O)O1
InChIKey: QACNECMKUYVFOD-YNFGGEGVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Affinity for human glucocorticoid receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 510.6, ALogP 3.81, HBA 7, HBD 1, PSA 82.06, QED 0.57
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCCC2)cc1
InChIKey: ZJGRMZILHPHGTJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.38, ALogP 2.15, HBA 5, HBD 1, PSA 95.69, QED 0.68
Compound (SMILES): CCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CXMJABJRBRKBAJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 502.05, ALogP 6.07, HBA 7, HBD 1, PSA 85.17, QED 0.25
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC[C@H]2CO)cc1
InChIKey: IOWWIYCWRORSBJ-NMVJMZGASA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.64, ALogP 3.41, HBA 6, HBD 3, PSA 110.18, QED 0.19
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: GNMUGVNEWCZUAA-WOWYBKFKSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 366.5, ALogP 6.59, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCN3CCOCC3)CC2)c(F)c1
InChIKey: CTEVYPNDEWWZDP-PDDLMNHVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.78, ALogP 3.04, HBA 8, HBD 2, PSA 105.66, QED 0.15
Compound (SMILES): COC(=O)c1cccnc1N1CCN(CCCCN2C(=O)CC(C)(C)CC2=O)CC1
InChIKey: IUXBJUBDZZSWDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.52, ALogP 1.95, HBA 7, HBD 0, PSA 83.05, QED 0.38
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#CC2(O)CC2)(C(F)(F)F)O1
InChIKey: BHOCYCABHGMRFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.68, ALogP 3.19, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): O=C1Nc2c(OS(=O)(=O)O)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.c1ccncc1
InChIKey: ACLQXNJASXRCNY-ZOWNYOTGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.84
Compound (SMILES): O=C1Nc2cc(O)c(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: GZMDZAYFVCXHFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 331.68, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(N)=O)cc3O)[nH]c2n(CCC)c1=O
InChIKey: KMGFLGAECJIANY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human A1 adenosine receptor assessed as inhibition constant
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.42, ALogP 0.94, HBA 8, HBD 3, PSA 145.23, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC[C@H]2CO)c(F)c1
InChIKey: KPIGKYVXZOAYLT-TYBLODHISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.63, ALogP 3.54, HBA 6, HBD 3, PSA 110.18, QED 0.18
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnccn3)[nH]c2n(CCC)c1=O
InChIKey: BEKKFNDDAYCGCI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.35, ALogP 1.16, HBA 7, HBD 1, PSA 98.46, QED 0.76
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OC)cc3)[nH]c2n(CCC)c1=O
InChIKey: JRWGEHUXXHRROS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 342.4, ALogP 2.38, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2ccc(O)cc2C1
InChIKey: QUMJJLZEFJECGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 462.47, ALogP 5.09, HBA 4, HBD 1, PSA 29.95, QED 0.62
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ncccc3-c3ccccc3)CC2)C(=O)C1
InChIKey: WXONACZIXYFYMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.58, ALogP 3.83, HBA 5, HBD 0, PSA 56.75, QED 0.49
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ncccc3Cl)CC2)C(=O)C1
InChIKey: VXLBZLIRRKSIMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.93, ALogP 2.81, HBA 5, HBD 0, PSA 56.75, QED 0.55