lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)co1
InChIKey: AOICDANERLKBGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.49, ALogP 3.09, HBA 6, HBD 1, PSA 66.12, QED 0.53
Compound (SMILES): C=CCC(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)C(=O)C1CC=CCC1
InChIKey: FRBZJCMGIJTZND-CNDRWKBTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 746.86, ALogP -0.03, HBA 10, HBD 7, PSA 271.47, QED 0.06
Compound (SMILES): C=CCC(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)C(=O)OC
InChIKey: JTFSSEVIIPUQMC-CGLBJHTPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 696.76, ALogP -1.79, HBA 11, HBD 7, PSA 280.7, QED 0.04
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(NC(=O)C(=O)O)cc2I)ccc1O
InChIKey: YMSOUKCHGOOFAL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 567.12, ALogP 4.54, HBA 4, HBD 3, PSA 95.86, QED 0.37
Compound (SMILES): CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCC(F)(F)C(F)(F)F
InChIKey: CFXTXARKEUSPHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 5680 nM (pChEMBL 5.25)
Descriptors: MW 489.51, ALogP 6.51, HBA 5, HBD 0, PSA 56.26, QED 0.3
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cnc(NC)nc2OC)C1
InChIKey: IYWHZVYLRFYZLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP -0.11, HBA 7, HBD 2, PSA 82.62, QED 0.78
Compound (SMILES): C(=C/c1cccs1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: VHARAMYFMYXHSB-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 418.61, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): C(=C/c1ccco1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RISQRACQCSRCMX-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.54, ALogP 4.72, HBA 4, HBD 0, PSA 28.85, QED 0.52
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC2COC(C)(C)O2)c1CCC
InChIKey: SEHBJXVCUPJQQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 485.65, ALogP 5.86, HBA 7, HBD 0, PSA 74.72, QED 0.39
Compound (SMILES): c1cnc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: KDIBFAUPWUSDGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.48, ALogP 2.29, HBA 7, HBD 1, PSA 78.76, QED 0.55
Compound (SMILES): c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1
InChIKey: VIRXHPTUPCUXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.5, ALogP 2.22, HBA 6, HBD 2, PSA 81.66, QED 0.51
Compound (SMILES): CCCCC1SC(c2cccc(Oc3ccc(Cl)cc3)c2)N(CCCCc2ccc(C(=O)OC(C)(C)C)cc2)C1=O
InChIKey: IIOCQNZXDWCITD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of Prostaglandin G/H synthase 1
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 594.22, ALogP 9.24, HBA 5, HBD 0, PSA 55.84, QED 0.15
Compound (SMILES): C=CCNC(=O)C(=O)C(CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C
InChIKey: ZFMPOBGEFFLINV-DYQGTMFBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 721.81, ALogP -1.66, HBA 10, HBD 8, PSA 283.5, QED 0.05
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: NZHNZHDVZIVCNG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 605.7, ALogP 4.86, HBA 7, HBD 4, PSA 154.24, QED 0.06
Compound (SMILES): CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCCCF
InChIKey: PCKXPIQJKLNHMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCO
InChIKey: YKKPZLCOBPPVSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.56, ALogP 4.7, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): C(=C/c1cccnc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: YSAFNOWLHUYIBH-CSKARUKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.56, ALogP 4.52, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCF
InChIKey: JXBGFOUKACFCGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.47
Compound (SMILES): O=C(O)c1cccc(Cn2cccn2)c1
InChIKey: UMYNAPRDOSIHOY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 202.21, ALogP 1.63, HBA 3, HBD 1, PSA 55.12, QED 0.82
Compound (SMILES): CCN1CCN(CC)CC(NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: ZSKNMSUICFBPDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.35, ALogP 1.65, HBA 6, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
InChIKey: BQHYHGXYIOWFJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.92, ALogP 3.86, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): c1cc2[nH]cc(CCCN3CCOCC3)c2cc1-n1cnnc1
InChIKey: KUHRWWPWIOEZCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 311.39, ALogP 2.01, HBA 5, HBD 1, PSA 58.97, QED 0.78
Compound (SMILES): CCCCC1SC(c2cccc(Oc3ccccc3)c2)N(CCCCc2ccc(C(=O)OCC)cc2)C1=O
InChIKey: COJFTSPNCFGILB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of Prostaglandin G/H synthase 1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 531.72, ALogP 7.81, HBA 5, HBD 0, PSA 55.84, QED 0.17
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@H]2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DWFVMTJWYLYAQR-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: In vitro binding affinity against Tachykinin receptor 1 in rat whole forebrain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.7, ALogP 2.63, HBA 8, HBD 4, PSA 146.04, QED 0.08
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21
InChIKey: JCHGHOIRBKRLFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 327.45, ALogP 2.71, HBA 5, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CCOCc2ccccc2)c(C(=O)SCC)c1CCC
InChIKey: MLZASNZDHXCTSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.68, ALogP 6.92, HBA 6, HBD 0, PSA 65.49, QED 0.19
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CCO)c(C(=O)SCC)c1CCC
InChIKey: FVJPNUKHDFVHPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 415.56, ALogP 4.7, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): CCCCCCSC(=O)c1c(CC)nc(-c2cccc(Cl)c2)c(C(=O)OCCC)c1CC
InChIKey: APMWCJWGZQDHJU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.08, ALogP 7.55, HBA 5, HBD 0, PSA 56.26, QED 0.23
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: IMEISWIFMFMJMB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 492.54, ALogP 1.88, HBA 7, HBD 6, PSA 178.82, QED 0.08
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@@H]2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DWFVMTJWYLYAQR-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: In vitro binding affinity against Tachykinin receptor 1 in rat whole forebrain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.7, ALogP 2.63, HBA 8, HBD 4, PSA 146.04, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(N)=O
InChIKey: VGUBRAMPMBIAOR-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 258.32, ALogP 1.12, HBA 4, HBD 2, PSA 98.49, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NC(C)(C)C
InChIKey: BETXPWDEENHWAI-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 2.55, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): COc1ccc(Oc2c(C)cc(NC(=O)C(=O)O)cc2C)cc1C(C)C
InChIKey: XIJWPODLOVPHNA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.41, ALogP 4.25, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): COC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c(C(C)C)c2)c(C)c1
InChIKey: ATYBXSKDTHKVEM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.43, ALogP 4.34, HBA 5, HBD 1, PSA 73.86, QED 0.63
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: JGDQTUYVDMVTLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 478.61, ALogP 6.1, HBA 4, HBD 0, PSA 15.71, QED 0.3
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccccc2)cc1
InChIKey: OFISADYWEOBLPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.63, ALogP 5.83, HBA 4, HBD 0, PSA 15.71, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: MRUXZZOGROGSTI-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.44, ALogP 2.96, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CCCN1CCN(C)CC(NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: OGSGEZFHFQQZBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 414.35, ALogP 1.65, HBA 6, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: DGCVIJKIYVPQOI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.56, ALogP 5.37, HBA 3, HBD 1, PSA 31.5, QED 0.38
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: RFFULCJLCNPMMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.58, ALogP 5.09, HBA 3, HBD 1, PSA 31.5, QED 0.43
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)cn3ccnc23)C1
InChIKey: SQCJCBMXZOOJRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.84, ALogP 1.35, HBA 5, HBD 1, PSA 52.88, QED 0.92
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2cc(Cl)cc3c2OCC(=O)N3C)C1
InChIKey: MXBRDDSYEXISLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.88, ALogP 1.06, HBA 5, HBD 1, PSA 65.12, QED 0.85
Compound (SMILES): CCN1CCN(C)CC(NC(=O)c2[nH]nc3ccccc23)C1
InChIKey: NACFTHCDWDMEDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.39, ALogP 0.93, HBA 4, HBD 2, PSA 64.26, QED 0.89
Compound (SMILES): CCCN1CCN(CC)CC(NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: BCEOCKZGOJADNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.38, ALogP 2.04, HBA 6, HBD 2, PSA 69.73, QED 0.69
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ccccc4n3)CC2)c2ccccc2)cc1
InChIKey: OWRMIHVAOORXAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NC(C)C
InChIKey: LZTUTHLUQNTUBS-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 300.4, ALogP 2.16, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NC
InChIKey: FIQNRFFNVDOOFU-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 272.35, ALogP 1.38, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NCC
InChIKey: AZSHOSCAMZEJFC-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 286.37, ALogP 1.78, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccccc1)OCCO3
InChIKey: KFDRYMKNYWBGSS-NDEPHWFRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1 isolated from calf thymus
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.52, ALogP 2.19, HBA 8, HBD 1, PSA 103.76, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](CCCc1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: MXQQIWVURNRGKR-ZSQFBXSQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 494.68, ALogP 6.16, HBA 4, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): CCOc1nc(NC)c(Cl)cc1C(=O)NC1CN(C)CCN(CC)C1
InChIKey: ZTPVDGKFYZMLHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.9, ALogP 1.54, HBA 6, HBD 2, PSA 69.73, QED 0.79
Compound (SMILES): CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+]
InChIKey: HPSUBMDJBRNXKK-BDQAORGHSA-M
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.37, ALogP 1.6, HBA 6, HBD 3, PSA 112.65, QED 0.51
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: SBTDJHOMUMWMRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.54, ALogP 5.63, HBA 4, HBD 0, PSA 28.85, QED 0.34
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(F)(F)C(=O)O)C(=O)O)cc1
InChIKey: GZTOLRAAJRWFBV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against purified human dihydrofolate reductase (DHFR) in human leukemia cells (CCRF-CEM)
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.43, ALogP 0.51, HBA 10, HBD 5, PSA 210.54, QED 0.28
Compound (SMILES): N=C(N)SCCCn1c(-c2cc3ccccc3s2)c(C2=CC(=O)NC2=O)c2ccccc21
InChIKey: IREQISFDFPAXPP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.58, ALogP 4.58, HBA 6, HBD 3, PSA 100.97, QED 0.17
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: WYPGDIUNVVQDKO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.54, ALogP 4.76, HBA 4, HBD 1, PSA 44.39, QED 0.41
Compound (SMILES): CCCCCCCCCCCC[C@@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ZAVZXDSKDPYPRI-XMMPIXPASA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.72, ALogP 8.5, HBA 3, HBD 1, PSA 55.4, QED 0.14
Compound (SMILES): O=C1N(Cc2ccc3[nH]nc(N4CCCC4)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]nc(N3CCCC3)c2c1
InChIKey: FLXJBUOVWCSFOC-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for inhibition of HIV protease
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 724.91, ALogP 6.02, HBA 7, HBD 4, PSA 127.85, QED 0.14
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XFEZGNQTHVDGQK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](CCc1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: AHUOWLUGBWTBSI-ZODMCCGTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 480.65, ALogP 5.77, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1c(F)cc(F)cc1F
InChIKey: UCVOKWYBENZMBJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.41, ALogP 5.28, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): COc1cc(OC)c(NC(=O)CC(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1
InChIKey: MGUNOIJZQGQZPD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.51, ALogP 4.89, HBA 6, HBD 1, PSA 83.09, QED 0.35
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCF)c1CCC
InChIKey: VXDBVCLWDJPKCF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.47
Compound (SMILES): CCCc1c2c(nc(-c3ccccc3)c1C(=O)OCC)CCSC2=O
InChIKey: YSNBDPJLNZJYOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.46, ALogP 4.31, HBA 5, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](CCc1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: AHUOWLUGBWTBSI-IEZKXTBUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 480.65, ALogP 5.77, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1ccccc1
InChIKey: IDUZTNVUIAOGCZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.44, ALogP 4.87, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN(C)CCN(Cc2ccccc2)C1
InChIKey: RJHRGFJWVPMVDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Concentration of compound required to inhibit the binding of radioligand [3H]GR-113808 to 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.93, ALogP 2.48, HBA 5, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1
InChIKey: QYERABWMFRRINX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.57, ALogP 3.99, HBA 4, HBD 2, PSA 77.04, QED 0.73
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccccn1)OCCO3
InChIKey: LJIKOLVYRSBPFO-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.5, ALogP 1.58, HBA 9, HBD 1, PSA 116.65, QED 0.29
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: VCHSJEANIBYJLS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 415.58, ALogP 4.44, HBA 4, HBD 0, PSA 28.6, QED 0.49
Compound (SMILES): CCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: FZUAJQBKHGJHCJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.5, ALogP 5.39, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): CCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: YOOOQMAKCJUYKQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 291.39, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)O
InChIKey: VORVUSZXFBYJSU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.34, ALogP 3.35, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: BDZOCUCJHUMDAN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.5, ALogP 3.35, HBA 4, HBD 2, PSA 77.04, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YLWXDDOAYCMENH-WBVHZDCISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.5, ALogP 3.76, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NCc1cccs1
InChIKey: OVNAALASBQXMOG-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 354.47, ALogP 3.02, HBA 5, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccccc2)cc1
InChIKey: LZIOWZFBJQHWNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 420.62, ALogP 5.1, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIKey: FNQVTBNCYVCVGY-DUXPYHPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined at the dopamine transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 449.55, ALogP 4.8, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: WPAWBLWVSDBOPB-ZBFHGGJFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.47, ALogP 3.52, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C1N(Cc2ccc3[nH]nc(NCC4CC4)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]nc(NCC3CC3)c2c1
InChIKey: BBKUVYHQFBLHIC-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for inhibition of HIV protease
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 724.91, ALogP 6.47, HBA 7, HBD 6, PSA 145.43, QED 0.08
Compound (SMILES): CCNc1[nH]nc2ccc(CN3C(=O)N(Cc4ccc5n[nH]c(NCC)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIKey: BSDDZYDMOFWADT-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for inhibition of HIV protease
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 672.83, ALogP 5.69, HBA 7, HBD 6, PSA 145.43, QED 0.1
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccccc2)cc1
InChIKey: WOASQHJMSWRIGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4n3)CC2)c2ccc(F)cc2)cc1
InChIKey: UZULFJXPKRYCSG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)OC(c1ccccn1)c1ccccn1
InChIKey: IUFJUVAKIBIXPG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.54, ALogP 5.38, HBA 5, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccc(/N=C(\S)Cc2ccccc2)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCS)C(N)=O
InChIKey: RLACOHQKGYIIBK-RAHMAYDXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for the binding affinity to human NK2 receptor expressed in Sf-9 insect larval cells using 0.1 nM 2-[125 I] iodohistidyl neurokinin A
Measurement: IC50 = 53.36 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1441.74
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ULOJKTYEGWBLIG-AGPBCMBSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.52, ALogP 4.15, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIKey: YSPRAXVSVOUKSE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined at the dopamine transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.56, ALogP 4.72, HBA 4, HBD 0, PSA 28.6, QED 0.45
Compound (SMILES): CCOc1nc(NC)c(Br)cc1C(=O)NC1CN(C)CCN(CC)C1
InChIKey: RLOUIRHFOPUGAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 in rat brain synaptic membrane
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.35, ALogP 1.65, HBA 6, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): CCCOC(=O)c1c(-c2cccc(F)c2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: SMIZERAQDJNWGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 417.55, ALogP 5.86, HBA 5, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): CCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: JVUUXOIGVWIDMY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.55, ALogP 6.17, HBA 3, HBD 1, PSA 55.4, QED 0.27
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2F)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UAUKAOXADWGYSE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 417.55, ALogP 5.86, HBA 5, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCN1C(=O)c2ccccc2C1=O
InChIKey: QQEQTFXYPMUJLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 516.62, ALogP 5.22, HBA 7, HBD 0, PSA 93.64, QED 0.28
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccccn1)OCO3
InChIKey: JVQVDUDCYSNHHR-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.48, ALogP 1.54, HBA 9, HBD 1, PSA 116.65, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccc(NC(=S)c2ccccc2)cc1)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCS)C(N)=O
InChIKey: XWDWHHIVQIZYFM-JPIDEFFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for the binding affinity to human NK2 receptor expressed in Sf-9 insect larval cells using 0.1 nM 2-[125 I] iodohistidyl neurokinin A
Measurement: IC50 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1401.68
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: LZPAYNSEMWKQKL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 423.6, ALogP 7.11, HBA 3, HBD 1, PSA 55.4, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: QMDZPOJZRZEFED-YFVZCRMOSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Staphylococcus aureus tyrosyl tRNA synthetase (YRS) using aminoacylation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.38, ALogP -3.33, HBA 9, HBD 8, PSA 202.8, QED 0.23
Compound (SMILES): CCCCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MTLWINFICPUJFQ-DQTLNXAHSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Staphylococcus aureus tyrosyl tRNA synthetase (YRS) using aminoacylation assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 440.49, ALogP -1.04, HBA 9, HBD 6, PSA 171.57, QED 0.21
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: ICBFWULJKPFHNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 468.53, ALogP 4.52, HBA 5, HBD 1, PSA 52.98, QED 0.43
Compound (SMILES): COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.CS(=O)(=O)O
InChIKey: OFNGPKCQCHBFRA-TUYUPMGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for the binding affinity to kappa opioid receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.41, ALogP 5.15, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: JCAUILDHGRZBJB-HNQUOIGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined at the dopamine transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.52, ALogP 4.99, HBA 4, HBD 0, PSA 28.85, QED 0.47
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: HBCIRTUVEMENFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined at the dopamine transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 440.53, ALogP 4.91, HBA 4, HBD 0, PSA 28.85, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: LYIXFKYBWUFHPR-HNQUOIGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined at the dopamine transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 454.59, ALogP 5.46, HBA 4, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)NCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: FQVDPBOYBRUWOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 515.68, ALogP 7, HBA 5, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)NCCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: VYBDXBLQSBMNME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 529.7, ALogP 7.04, HBA 5, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIKey: HTGQJYKWNVPUQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.46, ALogP 4.55, HBA 5, HBD 0, PSA 45.51, QED 0.61
Compound (SMILES): CSC1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIKey: ORSZWGHHZJLJEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.53, ALogP 5.27, HBA 5, HBD 0, PSA 36.28, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: HQWLOOZWBNAXSA-GMQQYTKMSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 578.74, ALogP 2.93, HBA 6, HBD 5, PSA 150.62, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)OC(C1CCCC1)C1CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NTOSGCKNZBUEQK-XXBNENTESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.63, ALogP 5.47, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCC[C@H](NC(=O)OC(CC(C)C)CC(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JLHJIXXQYOXDES-KNQAVFIVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.61, ALogP 5.18, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(=O)c1nccs1
InChIKey: VQFAMJKVWOQGPA-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 521.67, ALogP 0.22, HBA 8, HBD 4, PSA 161.58, QED 0.13
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N(C)c2ccccc2)(c2ccccc2)CC1=O
InChIKey: KGLJYMMVJYAAHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 515.68, ALogP 7.35, HBA 5, HBD 1, PSA 66.84, QED 0.32
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(C)CC1
InChIKey: IYGMGKYKMGATRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 297.79, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N(C)CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: OPKZYZCPYWWXHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 543.73, ALogP 7.39, HBA 5, HBD 1, PSA 66.84, QED 0.27