lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(CCc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: CORRFHRBZLKMLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.44, ALogP 2.97, HBA 7, HBD 2, PSA 96.28, QED 0.74
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1cccc2c(-c3nn[nH]n3)cccc12
InChIKey: SXSVYJMURHZZEB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.88, ALogP 3.75, HBA 6, HBD 2, PSA 92.51, QED 0.5
Compound (SMILES): CC(O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: IZBZXMFQVPZEGF-JYJNSPSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 479.62, ALogP 4.68, HBA 5, HBD 4, PSA 107.47, QED 0.34
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc2c(c1)CCC(C(=O)O)C2
InChIKey: HJNIBFWCFBALNI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.88, ALogP 3.61, HBA 4, HBD 2, PSA 75.35, QED 0.77
Compound (SMILES): CC(C)C(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: VPTBEKCSKNATMF-USZFVNFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 505.66, ALogP 5.46, HBA 5, HBD 3, PSA 104.31, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)C1Cc2c(sc3ccccc23)CN1
InChIKey: PXRKGMDZAKKKKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 314.45, ALogP 3.36, HBA 3, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OPHUJOIWOCVSQQ-FIWHBWSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: RDGUFKZGMLPVHL-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.5, ALogP 4.27, HBA 5, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1C
InChIKey: IJOCAJHKCOKPFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.54, ALogP 4.88, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): C[C@@H]1c2ccccc2N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)[C@@H]1C
InChIKey: PASKDVYJTCOFHQ-ZWKOTPCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.95, ALogP 4, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccccc32)[C@@H](C)CN1Cc1ccc(Cl)cc1
InChIKey: QIYZNMOVNYQQHC-MSOLQXFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.95, ALogP 3.82, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCOCc2ccc(F)cc2)CC1
InChIKey: BNKBVKYOPJQHNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.43, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)co1
InChIKey: NLXBGPMWVJISIR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.47, ALogP 4.72, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): CC1CCc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UFBREGGYAJBGQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 4126 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2CC12CCCCC2
InChIKey: BXKFWSCAQBNCQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 3325 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.02, ALogP 4.75, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.79, ALogP 6.15, HBA 3, HBD 0, PSA 37.61, QED 0.44
Compound (SMILES): COc1ccc(OC)c(Cc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: WVIZZYJRTWDOHO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.41, ALogP 2.77, HBA 7, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JKBANFCMSOHIAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 382.94, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc2cccc(-c3nn[nH]n3)c2c1
InChIKey: BFZAZZKUIPENSW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 396.88, ALogP 3.75, HBA 6, HBD 2, PSA 92.51, QED 0.5
Compound (SMILES): O=C(N1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
InChIKey: WKOOBVWHTGPRJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 3.64, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CCCCc1nc(CO)c(Cl)n1Cc1ccc2c(c1)CCC(C(=O)O)C2
InChIKey: UBSQOYFUKVUCDC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.88, ALogP 3.61, HBA 4, HBD 2, PSA 75.35, QED 0.77
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibitory concentration against dopamine receptor D4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JIFUZIJTCAAWNY-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 9395 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccccc1/C=C1\Cc2ccccc2C1=O
InChIKey: CLFNHKWJZKXJQU-SDNWHVSQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): C[C@@H]1[C@@H](C)c2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: PASKDVYJTCOFHQ-QZTJIDSGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 397.95, ALogP 4, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(C(F)(F)F)cn12
InChIKey: XVHAICNXHFWMSC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 417.21, ALogP 5.43, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCOc2ccccc21
InChIKey: GFOKGPPIAVDUEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.89, ALogP 2.88, HBA 4, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): CCC(CC)OC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: FEYAPTXUJNFUCQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 391.3, ALogP 5.58, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: OHHOLPBLYOJVEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 342.46, ALogP 3.98, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc2cc(-c3nn[nH]n3)ccc2c1
InChIKey: UZCAPRSSSKVUCG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.88, ALogP 3.75, HBA 6, HBD 2, PSA 92.51, QED 0.5
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1cccc2cc(-c3nn[nH]n3)ccc12
InChIKey: FNMGOGGSFXNBTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.88, ALogP 3.75, HBA 6, HBD 2, PSA 92.51, QED 0.5
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc2c(c1)CCC(c1nnn[nH]1)C2
InChIKey: KYQFENSYDYEKOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 400.91, ALogP 3.21, HBA 6, HBD 2, PSA 92.51, QED 0.63
Compound (SMILES): CC(C)C(=O)c1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[nH]1
InChIKey: RQAVEWKEUKIFLD-LVPKLHHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 638.81, ALogP 6, HBA 6, HBD 4, PSA 133.41, QED 0.11
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCCc2ccccc21
InChIKey: PFPMRAONSOVYMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 2629 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cc3ncco3)cc2)c1C
InChIKey: BXIJQVAKFNNDBG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.47, ALogP 4.34, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): Cc1coc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: JEJQDIYQQSISMV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.47, ALogP 4.72, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): COc1cc(CCc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: WRLXLJUKEGXYMH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 374.47, ALogP 2.98, HBA 8, HBD 2, PSA 105.51, QED 0.68
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: YPQFZEWXZJFGOG-XHNMVBKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 783.03, ALogP 0.57, HBA 10, HBD 8, PSA 198.66, QED 0.11
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: MXNDJZKEFYGXNY-GWXJXUJFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 754.98, ALogP 0.71, HBA 10, HBD 8, PSA 198.66, QED 0.12
Compound (SMILES): CCOC(=O)CCCCCn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2cc(OC)ccc21
InChIKey: JTRTUMLVCBGPTB-XKZIYDEJSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 511.6, ALogP 3.91, HBA 7, HBD 2, PSA 129.72, QED 0.24
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NHMWBCWXDURPQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.17, HBA 4, HBD 0, PSA 66.69, QED 0.56
Compound (SMILES): O=C(CCN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
InChIKey: COZFSYRFFSZJDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 5847 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: FWFUQMYEGCASTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 327.4, ALogP 2.38, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: YNUOGMCLPCOTIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.52, ALogP 4.28, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C/c2ccc(F)cc2)CC1
InChIKey: RZIVFBRAKJMQQL-GQCTYLIASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 340.44, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IJJCVNWFPAZCQT-XJDOXCRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 0.203 nM (pChEMBL 9.6899995803833)
Descriptors: MW 382.46, ALogP 2.18, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): CCCCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Br)cn12
InChIKey: RIVHPRQZNGERSV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 421.72, ALogP 5.3, HBA 4, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: ZSIIKCZWUHINMD-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.75, ALogP 3.83, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCSc2ccccc21
InChIKey: OTFXBGZPWISICK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.96, ALogP 3.6, HBA 4, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: IEAUQSWIFZNYCL-SICDHTDVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1453.52
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCCSc2ccccc21
InChIKey: LZYZLDMCQNWMSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.99, ALogP 3.99, HBA 4, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(=O)O
InChIKey: AAZRGUSAJLVIES-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity against Dihydrofolate reductase of Escherichia coli
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.33, ALogP 0.71, HBA 8, HBD 3, PSA 142.81, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JGCPVLCIYKLDQW-HECIRWTBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 2170.34
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCCCNC(=O)CNCC(=O)NCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HFLVYBXAJPEXFH-XRHQJFEISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 2110.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MVGVSVAXZNMRSG-VUWKHUPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1464.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: VWSLHCREHGBIEZ-ABTCHCNCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 3514.94
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OPHUJOIWOCVSQQ-XJDOXCRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 0.383 nM (pChEMBL 9.420000076293945)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): CCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: VLKINUOIOAHQAC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 383.66, ALogP 5.07, HBA 4, HBD 0, PSA 43.6, QED 0.59
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIKey: XKSRPDXBGYGWEX-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.37, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2[C@H]2CCCC[C@H]21
InChIKey: FNYJYFAJIFQJRG-ISKFKSNPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.99, ALogP 4.53, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(CO)COP(=O)(O)O
InChIKey: NKUNQWPGLRJHPN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.69, ALogP 0.24, HBA 8, HBD 4, PSA 142.62, QED 0.41
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(OC)OC
InChIKey: VXJKJEPLVWDJDH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibitory concentration against P2Y1 receptor in turkey erythrocyte membranes
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 459.72, ALogP 1.66, HBA 11, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: LQGLHKCHSBLXDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 344.43, ALogP 3.43, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CCCCc1nc(CO)c(Cl)n1Cc1ccc2c(c1)CCC(C)(C(=O)O)C2
InChIKey: QKIUOMZDLARVJK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.91, ALogP 4, HBA 4, HBD 2, PSA 75.35, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(OC)cn12
InChIKey: RDSHDGJWOXSNCG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.48, ALogP 4.2, HBA 4, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(I)cn12
InChIKey: ZCGYKRHBTRQBFP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 461.35, ALogP 4.8, HBA 3, HBD 0, PSA 37.61, QED 0.47
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(Br)cn12
InChIKey: BENQQKWGAOTNGU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 414.35, ALogP 4.95, HBA 3, HBD 0, PSA 37.61, QED 0.55
Compound (SMILES): CC(C)CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: NPOJZRKINKCVTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426, ALogP 4.46, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): CCC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GGLGRTJZXPCWNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc(F)cc2Cl)CC1
InChIKey: DTUDHTHALDQUOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.93, ALogP 5.06, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PPGVJZANIZMGNQ-DUHXXKDWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 3450.8
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc2c(c1)CCC(C)(C(=O)O)C2
InChIKey: MIKKFRRWKWWJCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.91, ALogP 4, HBA 4, HBD 2, PSA 75.35, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: USVVYBBNIQLVES-ABTCHCNCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 3516.95
Compound (SMILES): CCCCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cn12
InChIKey: ZFBHHYXNZPTIJA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 387.82, ALogP 4.45, HBA 6, HBD 0, PSA 86.74, QED 0.26
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2CC12CCCC2
InChIKey: UXSXSSBOLOHWNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 423.99, ALogP 4.36, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCCOC(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: KAMNBSDAKZWEIU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 377.27, ALogP 5.19, HBA 4, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: YAHJIURYXALSGX-MYDTUXCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: MVRHQFUASVSYDB-XQUALCHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: GULIIAZVWMBOEQ-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 602.69, ALogP 0.29, HBA 7, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NVEQPGMRTSPJGZ-FVWYBJPTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 570.81, ALogP 8.04, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): CCCCc1nc(CO)c(Cl)n1Cc1ccc2c(c1)CCC(c1nnn[nH]1)C2
InChIKey: DVNAVSCQIRADLN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.91, ALogP 3.21, HBA 6, HBD 2, PSA 92.51, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1c[nH]c3ccccc13)C(=O)N2
InChIKey: AFTGOSQNWXOYGE-AUWJEWJLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.38, ALogP 2.31, HBA 3, HBD 3, PSA 105.05, QED 0.62
Compound (SMILES): COc1ccc(C(O)C(C)Oc2ccc([C@H]3O[C@H](c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIKey: ZGXXNVOBEIRACL-JAWLWFRMSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Concentration required to inhibit Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 732.87, ALogP 7.82, HBA 11, HBD 2, PSA 123.53, QED 0.12
Compound (SMILES): CC(C)C1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GLZPLACVFCDCPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 2524 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.98, ALogP 4.07, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC1CN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: RAUNEUBNNMZNDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 4375 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.92, ALogP 3.61, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccccc2)CC1
InChIKey: VINJWMQYVRCWQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 339.44, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCO
InChIKey: UCMHGBCESZOZPQ-NVMNQCDNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 427.48, ALogP 2.17, HBA 6, HBD 3, PSA 123.65, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ZQEZXWCCEIJFAC-ZBUIOHMCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 3402.71
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: BEHDVQNYCZMGCM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.9, ALogP 4.85, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): COc1ccc(OC)c(CCCc2csc3nc(N)nc(N)c23)c1
InChIKey: LLLLRNWQWTZFCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 344.44, ALogP 3.05, HBA 7, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): O=S1(=O)Cc2ccccc2N1CCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: AYLLMRKBBYQUGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 419.98, ALogP 3.2, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)O
InChIKey: RWXBLUCACALTEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity against Dihydrofolate reductase of Escherichia coli
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 376.41, ALogP 1.88, HBA 8, HBD 3, PSA 142.81, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C
InChIKey: VCOZZVXBJBIFFG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.47, ALogP 5.01, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccs2)CC1
InChIKey: XCSPUFATFOILKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 345.47, ALogP 2.31, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(C(=O)O)cc31)cn2C
InChIKey: FCIIDEHWDIRWHN-PXNMLYILSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulated Fcepsilon receptor 1-mediated 5-HT release
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.36, ALogP 3.38, HBA 4, HBD 2, PSA 80.56, QED 0.71
Compound (SMILES): Cc1c(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc2n1C
InChIKey: UIZKJBNOLSCRGV-MHWRWJLKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.43, ALogP 2.63, HBA 4, HBD 2, PSA 94.19, QED 0.68
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2nnc(-c3ccccc3)n2)c2ccccc2)CC1
InChIKey: MCXBRDHNYBIKSB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 595.7, ALogP 5.71, HBA 9, HBD 0, PSA 119.52, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIKey: ROKQTQOQWVKKRR-GEHIYGRWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1557.63
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIKey: GVBMSKWSAOPLBC-LBNUKPJUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1386.47
Compound (SMILES): O=C(c1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)N1CCCC1
InChIKey: JXGWOCDIVNXAMU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.24, ALogP 4.54, HBA 3, HBD 0, PSA 37.61, QED 0.67
Compound (SMILES): CCCN(CCC)C(=O)c1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: WKXXXZWVEXHHAD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 390.31, ALogP 5.57, HBA 3, HBD 0, PSA 37.61, QED 0.55
Compound (SMILES): O=C(NCc1c(F)cccc1F)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: LDFMPUWMMCLZPQ-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 554.64, ALogP 4.03, HBA 6, HBD 5, PSA 106.09, QED 0.22
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: MXNDJZKEFYGXNY-BNFGRBGVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 754.98, ALogP 0.71, HBA 10, HBD 8, PSA 198.66, QED 0.12
Compound (SMILES): CC1N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc2C1(C)C
InChIKey: WIDARYDIQORZIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.98, ALogP 4.17, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): CCOC(=O)Cc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: QMUKSUNCSDAMMP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.77, ALogP 3.76, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)CSc1c-2nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: OJJBWXUIOFPCCN-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.46, ALogP 6.32, HBA 3, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H]2ON=C(C(=O)O)[C@@H]2C1
InChIKey: NTVFQKSMRLANLZ-ZPLJKJSBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory constant against cloned rat Metabotropic glutamate receptor 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): CCOc1cc(OCC)cc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: PVMHBPAKBFFGLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.38, ALogP 4.34, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): C=Cc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: VRFXYYPKWQXDFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 252.31, ALogP 4.18, HBA 1, HBD 1, PSA 37.3, QED 0.89