lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: RZADSRPQWMYEEU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase (DHFR)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.46, ALogP 2.39, HBA 7, HBD 5, PSA 181.77, QED 0.33
Compound (SMILES): COc1ccc(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(OC)c1
InChIKey: FMBNUGXKRDKOQN-ZROLIBMPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 475.59, ALogP 3.63, HBA 5, HBD 3, PSA 88.02, QED 0.42
Compound (SMILES): CCC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: IMJCIHFHJWNKIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase (DHFR)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.48, ALogP 2.78, HBA 7, HBD 5, PSA 181.77, QED 0.31
Compound (SMILES): Cc1cccc2c1/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: CTDIFTBJDVQHSA-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 294.31, ALogP 2.53, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: NRXJRPGNKFISAO-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.18, ALogP 2.98, HBA 3, HBD 2, PSA 71.19, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: PMMLCFGXGRUZOU-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 314.73, ALogP 2.87, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)c1Cc1cc(C)cc(C)c1
InChIKey: DKXKLYXDGRCNKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 484.6, ALogP 3.45, HBA 6, HBD 4, PSA 129.65, QED 0.45
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccccn1
InChIKey: SAXCICHYGHFOHJ-AZUAARDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.82, ALogP 4.49, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CCc1c(C)nc(O)c(N)c1Cc1cc(C)cc(C)c1
InChIKey: PVZMRETVOJGNDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presence of poly(c)-oligo-(dG)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.38, ALogP 3.45, HBA 3, HBD 2, PSA 59.14, QED 0.9
Compound (SMILES): NCCCCCCCCCCCCNc1ccn(C2CCC(CO)O2)c(=O)n1
InChIKey: NIVSTOPDMRKWBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 394.56, ALogP 3.18, HBA 7, HBD 3, PSA 102.4, QED 0.39
Compound (SMILES): CN1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: QMEAXKMTOSHGKG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1C=C(c2ccccc2O)c2ccccc2C1=O
InChIKey: XZULPKTUOLSZNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.25, ALogP 2.59, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCOC(=O)COc1ccc(C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: FYPPGRUKSKRKHA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 336.34, ALogP 2.83, HBA 5, HBD 0, PSA 69.67, QED 0.62
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2ccccc2)nc2ccccc21
InChIKey: KBOHDHODCNDQPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The quantity of compound required to reduce WT Reverse transcriptase activity by 50%
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.34, ALogP 5.03, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIKey: GPZPJEOUNUIIMR-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.19, ALogP 2.56, HBA 2, HBD 3, PSA 73.99, QED 0.69
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DZZREZWCXMMECK-RFVKPUNGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 537.66, ALogP 5.41, HBA 5, HBD 3, PSA 88.02, QED 0.24
Compound (SMILES): COc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VTJWLHFZGLMJOJ-LADVCJOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.56, ALogP 3.62, HBA 4, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): CC(CC(=O)O)NC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: IJUDYZIWAKSOSM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 373.45, ALogP 1.63, HBA 4, HBD 3, PSA 98.74, QED 0.67
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: ATXQKLAYIZHIBL-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.27, ALogP 2.36, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCNC3=O)C(=O)N2
InChIKey: WMQIUOQRRYSKMG-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.41, ALogP 0.7, HBA 4, HBD 4, PSA 120.16, QED 0.59
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccccc1F
InChIKey: VESCNLUMFAVNJS-PZJWPPBQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.82, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1cccc(F)c1
InChIKey: SHWDYIZCRSPGHW-PZJWPPBQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1776 nM (pChEMBL 5.75)
Descriptors: MW 437.82, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(C)(=O)=O)c1)C[C@@H]2C1CCCCC1
InChIKey: SFJVTILNSUYYFI-CLJLJLNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 625.79, ALogP 4.19, HBA 6, HBD 4, PSA 153.78, QED 0.36
Compound (SMILES): CC(C)=CCN1Cc2c(C#N)ccc3nc(S)n(c23)C[C@@H]1C
InChIKey: MMACPMQCCGUQQX-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 312.44, ALogP 3.37, HBA 5, HBD 1, PSA 44.85, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: XLOFLQYWPGWPCJ-LADVCJOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 493.63, ALogP 3.02, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccccc1
InChIKey: HNFVAPPGYDZGHE-PZJWPPBQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.83, ALogP 5.09, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CSc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZSYPGADQMCKYDM-LADVCJOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.63, ALogP 4.34, HBA 4, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): Oc1cc2c(cc1Cl)CNCC2c1ccccc1
InChIKey: MGAQDUSMABIJCH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCCN1CCc2cc(Cl)c(O)cc2C1c1ccccc1
InChIKey: UCVFZVSEYSSSHP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 301.82, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C1C=C(c2ccc(O)cc2)c2ccccc2C1=O
InChIKey: OTSRYHYWXLCVIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 250.25, ALogP 2.59, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: BLJIZPWSKVXUMY-AWNIVKPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 366.29, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CN(C)C(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: KZGZRFUHUPKRGX-KPKJPENVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.3, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCOC(=O)Nc1cccc2c1C(=O)C(=O)C=C2c1ccccc1
InChIKey: XOKGYUBYZGARQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 321.33, ALogP 3.45, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): CNC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: RZFLKYKMLWACOU-IZZDOVSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 351.28, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2c(Br)cccc21
InChIKey: HHDJQBCGFBYCBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.22, ALogP 6.07, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): O=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCNC2=O
InChIKey: ORMCURCBAUGAQD-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 362.43, ALogP 2.26, HBA 3, HBD 4, PSA 86.02, QED 0.62
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CC(C)C#CC1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21
InChIKey: RNAITMBRVIPERX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was evaluated for the inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 4627 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.83, ALogP 2.86, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)Cc1ccccc1
InChIKey: SZISKWJASZOXHF-YUEVXQQWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.53, ALogP 3.61, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): Clc1ccc(/C=C2\CN3C4CCC3C(/C=C\c3ccccc3)C2C4)cc1Cl
InChIKey: RFQGECOOEGPNDP-CVVJEMIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.36, ALogP 6.57, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): CCCO[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F
InChIKey: HHVMOEKHPAJLEC-DOTOQJQBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.79, ALogP 4.3, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(I)c(Cl)c1)c1ccccc1
InChIKey: IUTKTWYPUQJGQR-LICLKQGHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 519.81, ALogP 5.67, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCC1CC1
InChIKey: ZVQQKYKBCTUSBY-FUHWJXTLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.8, ALogP 4.3, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): Nc1cccc(CO[C@H]2C(=O)Nc3ccc(Cl)cc3[C@@]2(C#CC2CC2)C(F)(F)F)c1
InChIKey: SZPNYUBPMKBWNZ-PZJWPPBQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 434.85, ALogP 4.67, HBA 3, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): COc1cc(CCNCCCCc2ccccc2)c(OC)cc1Br
InChIKey: OCEJXUHFWIUKKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.34, ALogP 4.62, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): COc1cc(CCNCCCc2ccccc2)c(OC)cc1Br
InChIKey: RRGFJAFLSZGXSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.31, ALogP 4.23, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): O=C(Oc1ccccc1)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: BTRDJLBCRUKQNT-XNTDXEJSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.33, ALogP 5.47, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CC(C)OC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: YAFWAMJYNVYDSO-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.32, ALogP 4.81, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)C=C2c1ccccc1
InChIKey: DJGIIZMHZXGPDC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 264.28, ALogP 2.89, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): CCCCCOc1ccc2c(c1)C(=O)C(=O)C=C2c1ccccc1
InChIKey: QPLGKQMBCZTPRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.39, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): COCOc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GXMYJDJUGLWQHB-ICCROSPGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 475.58, ALogP 3.6, HBA 5, HBD 3, PSA 88.02, QED 0.37
Compound (SMILES): CC(C)COc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VQILKAMUCUQKMU-RCOPJXKKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.64, ALogP 4.65, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: KNMTZFXAGZCIPJ-LICLKQGHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.36, ALogP 5.72, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN(CCc2ccnc(N)c2)C1=O
InChIKey: CRIVUOYMMLIKDM-HUUCEWRRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.43, ALogP 0.43, HBA 5, HBD 3, PSA 125.62, QED 0.57
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCc2ccnc(N)c2)C1=O
InChIKey: KRMFBDFPPIORKF-LSDHHAIUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.43, ALogP 0.43, HBA 5, HBD 3, PSA 125.62, QED 0.57
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIKey: XAOYZCFECWOXGY-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 355.4, ALogP 3.46, HBA 2, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCNC2=O
InChIKey: NJMMRCLGMDYDCP-WQLSENKSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 323.35, ALogP 1.33, HBA 3, HBD 4, PSA 94.22, QED 0.64
Compound (SMILES): Oc1ncc2c(F)c(F)ccc2n1
InChIKey: DDIMTVCMVQUGOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was evaluated for the inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 182.13, ALogP 1.61, HBA 3, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(=S)[nH]c3cc([N+](=O)[O-])cc(c32)CN1CC1CC1
InChIKey: HMJBCUKXTBMUNC-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2449.06 nM (pChEMBL 5.610000133514404)
Descriptors: MW 318.4, ALogP 3.22, HBA 5, HBD 1, PSA 67.1, QED 0.54
Compound (SMILES): O=S1(=O)Nc2ccc(F)c(F)c2C(C#CC2CC2)(C(F)(F)F)N1
InChIKey: XFLTZZDQDDBAMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was evaluated for the inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 24667 nM (pChEMBL 4.610000133514404)
Descriptors: MW 352.28, ALogP 2.4, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Br)c(Cl)c1)c1ccccc1
InChIKey: QBNBCBDYUDSSDZ-LICLKQGHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.81, ALogP 5.83, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Br)cc1)c1ccccc1
InChIKey: LYTNZCKQQIXEDP-LDADJPATSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.37, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIKey: RCFQBOZTAWITAW-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.29, ALogP 1.93, HBA 2, HBD 3, PSA 73.99, QED 0.7
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccc(F)cc1
InChIKey: KHGVTTDVOXVNCE-PZJWPPBQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.82, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Oc1cc2c(cc1Cl)CCNC2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: HYFAEVUXFBZHKP-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 387.42, ALogP 1.47, HBA 5, HBD 2, PSA 108.57, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: HHNLJCDJQYVVOF-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.36, ALogP 0.87, HBA 5, HBD 3, PSA 131.35, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)Nc3nn[nH]n3)c1)C[C@@H]2c1ccccc1
InChIKey: NLKGFOOGBGCDAL-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 609.69, ALogP 3.73, HBA 7, HBD 5, PSA 174.1, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(=O)(=O)C(F)(F)F)c1)C[C@@H]2c1ccccc1
InChIKey: MPQWSQLPSQOSKO-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 673.71, ALogP 4.55, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CCCCCOC1=C(c2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: YPBUVQMQUFFJHQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.39, ALogP 4.42, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccnc(N)c1)C2
InChIKey: WZRAHNQCCNXRTD-MRXNPFEDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.42, ALogP 1.07, HBA 5, HBD 3, PSA 125.62, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)C[C@H]1CCCN(CCC2CCNCC2)C1=O)c1cccnc1
InChIKey: JPXXAQAAXBCQPT-MJGOQNOKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.57
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)c1
InChIKey: CUOBWTUYPBFNMO-VGSWGCGISA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.47, ALogP 5.29, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)n2C)CC1
InChIKey: SBUKRQHOQWLSOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.48, ALogP 4.16, HBA 4, HBD 0, PSA 20.64, QED 0.66
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc3c(c2)OCO3)n1
InChIKey: BDRHEHSJXWNJDT-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.29, ALogP 2.3, HBA 7, HBD 3, PSA 126.18, QED 0.48
Compound (SMILES): Cc1cc(C)c(C(=O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)c(C)c1
InChIKey: HIXQCROOMFKCLD-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 351.36, ALogP 3.5, HBA 5, HBD 3, PSA 107.72, QED 0.49
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccccc2Cl)n1
InChIKey: UEMOONNNBNQCPD-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.72, ALogP 3.23, HBA 5, HBD 3, PSA 107.72, QED 0.5
Compound (SMILES): C[C@@H](/C=C/CN1CCC[C@@H](CCC2CCNCC2)C1=O)CC(=O)O
InChIKey: HOXBDAPDLBOLFT-FCSRKSAXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 336.48, ALogP 2.67, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCNC2=O
InChIKey: QEJMEZANRAPVRH-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 323.31, ALogP 1.49, HBA 3, HBD 4, PSA 111.29, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCNC3=O)C(=O)N2
InChIKey: SWGQJKHVIKZNMY-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.43, ALogP 1.04, HBA 4, HBD 3, PSA 111.37, QED 0.68
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(I)cc1)c1ccccc1
InChIKey: MELFXABSQOCUHS-LDADJPATSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 485.37, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): COC(=O)c1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: IEJRYJFWTCKXSD-CLJLJLNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 556.66, ALogP 4.76, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(=O)(=O)c3ccccc3C)c1)C[C@@H]2c1ccccc1
InChIKey: CSNNJXSLJWKSCD-FIRIVFDPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 695.84, ALogP 5.4, HBA 6, HBD 4, PSA 153.78, QED 0.19
Compound (SMILES): CCS(=O)(=O)NC(=O)c1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: ARYXAMNDWNZMBO-KAYWLYCHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 633.77, ALogP 4.05, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CN(CCc1ccccc1)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2)n1
InChIKey: OWSVSNLEIAPKKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 380.49, ALogP 5.8, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccc3)n2)ccc1O
InChIKey: CNZVGKSWGGJIMU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.52, ALogP 6.11, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required against wild type HIV-1 reverse transcriptase
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): C#Cc1ccc2nc(S)n3c2c1CN(CC=C(C)C)[C@@H](C)C3
InChIKey: FXZXYFQUSSNNLA-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 311.45, ALogP 3.48, HBA 4, HBD 1, PSA 21.06, QED 0.52
Compound (SMILES): C[C@H]1Cn2c(=O)[nH]c3cc([N+](=O)[O-])cc(c32)CN1CC1CC1
InChIKey: SIUKSGPRWJQEGA-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 33419.5 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.33, ALogP 1.85, HBA 5, HBD 1, PSA 84.17, QED 0.69
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN(CCC2CCNCC2)C1=O
InChIKey: PQBZVJZWTNXWCX-HZPDHXFCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.46, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN(C(=O)c1cccc(C2CCNCC2)c1)C1CC1)c1cccnc1
InChIKey: HUKZLLZKJKIAFJ-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.54, ALogP 2.49, HBA 5, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: RNXXIKOZHJKKPF-UTKZUKDTSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.44, ALogP 5.28, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)OC)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: BEFDPOCPDLDYNC-ULVCARPJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 690.78, ALogP 2.88, HBA 12, HBD 4, PSA 195.35, QED 0.08
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ORWQGKKDAYYLCI-NDFMAXOISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 594.61, ALogP 0.96, HBA 11, HBD 5, PSA 206.35, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccc(C(C)C)cc3)[nH]2)CC1
InChIKey: GXFASNXOTFQSAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 389.54, ALogP 5.14, HBA 3, HBD 1, PSA 31.5, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc3c(c2)OCO3)n1
InChIKey: KRXBYCWBZPUTOX-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 339.3, ALogP 2.66, HBA 6, HBD 3, PSA 109.11, QED 0.63
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIKey: YJRLSCDUYLRBIZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.31, ALogP 2.14, HBA 7, HBD 3, PSA 113.29, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccccc3)n2-c2ccccc2)CC1
InChIKey: RQSSEWYSSIWKJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.56, ALogP 5.48, HBA 4, HBD 0, PSA 20.64, QED 0.41
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: ZKSNUHKBDLQEIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.43, ALogP 3.92, HBA 2, HBD 1, PSA 39.34, QED 0.74
Compound (SMILES): C#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: VOPNYIHLMCVSPL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.36, ALogP 2.32, HBA 2, HBD 1, PSA 22.27, QED 0.86
Compound (SMILES): CC(C)C1=CC(=O)C(=O)c2ccccc21
InChIKey: ILAMMXAQNXGOJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against recombinant human protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 200.24, ALogP 2.49, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): N#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: IKBANCXZZJPIEB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: NACOKSRFWNZWTN-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: GOQIUYAAAGKJRE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.53, ALogP 4.12, HBA 6, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C(F)(F)F)c1
InChIKey: QDHQRSGEHWQARM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.36, ALogP 4.3, HBA 4, HBD 1, PSA 49.25, QED 0.69
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIKey: QKICWELGRMTQCR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3O)c2)CC1
InChIKey: DTUCCDRFZFVGSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace Dopamine D2 receptor binding to rat striatal membranes in competition experiments against 3H-spiperone, expressed as Ki
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.58, ALogP 3.74, HBA 5, HBD 1, PSA 56.25, QED 0.75
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1ccnc2c(N)cc(Cc3cnc(N)nc3N)cc12
InChIKey: KQQMBGTVDPCLIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 280.33, ALogP 1.67, HBA 6, HBD 3, PSA 116.73, QED 0.61
Compound (SMILES): Cc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12
InChIKey: CCUBNVSZBQUGLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 310.32, ALogP 2, HBA 7, HBD 2, PSA 133.85, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)n2CCO)CC1
InChIKey: FYHOYGUHSFBYTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.51, ALogP 3.62, HBA 5, HBD 1, PSA 40.87, QED 0.65
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C(F)=C2C
InChIKey: HKVFBDOFZVZRHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.4, ALogP 3.09, HBA 6, HBD 3, PSA 99.08, QED 0.77
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: WEGLNNBXKMBXSR-VQTJNVASSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [3H]SKF-107260 from alpha IIb beta3 integrin
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 536.55, ALogP 0.34, HBA 6, HBD 8, PSA 227.56, QED 0.11
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1C1CCN(CCc2ccccc2)CC1
InChIKey: CCWCGSVNRVVPNM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57