jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of fluorescent H-Abu-Arg-Pro-Phe-Lys-NH-FAM-NH2 peptide from XIAP BIR3 domain by fluorescence polarization assay
- Target name: E3 ubiquitin-protein ligase XIAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL1938608
- Molecule type: Small molecule
- Molecular weight: 2576.7
- Heavy atoms: 183
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 48
- TPSA: 1116.32
- LogP: -18.22
- Rotatable bonds: 71
- Ring count: 11
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)NCCOCCOCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL1938609
- Molecule type: Small molecule
- Molecular weight: 2394.47
- Heavy atoms: 170
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 46
- TPSA: 1007.47
- LogP: -16.93
- Rotatable bonds: 66
- Ring count: 11
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human VCaP cells at 0.1 to 10 uM after 48 to 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: VCaP
- Target name: VCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
- Properties:
- ChEMBL ID: CHEMBL4514780
- Molecule type: Unknown
- Molecular weight: 458.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.3
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4462395
- Molecule type: Unknown
- Molecular weight: 392.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha7 of IMR32 cells
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc2c(c3c1CC1CNCC3C1)OCO2
- Properties:
- ChEMBL ID: CHEMBL373359
- Molecule type: Small molecule
- Molecular weight: 217.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 1.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: FC(F)Oc1ccc2c(c1)CC1CNCC2C1
- Properties:
- ChEMBL ID: CHEMBL189968
- Molecule type: Small molecule
- Molecular weight: 239.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 2.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PANC1 cells in nutrient-deprived condition up to 200 uM after 24 hrs by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)Oc1ccc2ccc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1834529
- Molecule type: Small molecule
- Molecular weight: 218.25
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccc(OCc3ccccc3)c(I)c2o1
- Properties:
- ChEMBL ID: CHEMBL1834528
- Molecule type: Small molecule
- Molecular weight: 378.17
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 3.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 3alpha-HSD
- Target name: Dehydrogenase/reductase SDR family member 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)C(=O)C(C[C@@]2(C)C3=C(CC[C@@H]2C)C(C)(C)CCC3)=C1OC
- Properties:
- ChEMBL ID: CHEMBL517425
- Molecule type: Small molecule
- Molecular weight: 372.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL456619
- Preferred name: (+/-)-WIEDENDIOL B
- Molecule type: Small molecule
- Molecular weight: 344.5
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 5.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HPSE (unknown origin) assessed as decrease in radioactivity using [35S] heparan sulfate as substrate by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Heparanase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3CC)c2)c1.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]
- Properties:
- ChEMBL ID: CHEMBL5268596
- Molecular weight: 1413.32
- Heavy atoms: 90
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 449.61
- LogP: 4.34
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3C)c2)c1.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]
- Properties:
- ChEMBL ID: CHEMBL5268401
- Molecular weight: 1385.27
- Heavy atoms: 88
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 449.61
- LogP: 3.83
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4283606
- Molecule type: Small molecule
- Molecular weight: 418.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 85.81
- LogP: 2.02
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)Nc2c(Cl)cncc2Cl)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4278921
- Molecule type: Small molecule
- Molecular weight: 473.24
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.23
- LogP: 5.13
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate measured after 240 mins by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4763746
- Molecule type: Unknown
- Molecular weight: 892.12
- Heavy atoms: 65
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 167.32
- LogP: 3.69
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: c1nc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL4064608
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.3
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiallodynic activity in CD-1 mouse chronic constriction injury-induced neuropathic pain model assessed as effect on contralateral paw withdrawal threshold at 3 micromol/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2401954
- Molecule type: Small molecule
- Molecular weight: 609.06
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 179.56
- LogP: 1.77
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(S(=O)(=O)O)c4)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2401955
- Molecule type: Small molecule
- Molecular weight: 609.06
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 179.56
- LogP: 1.77
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in microfilaria of Setaria cervi assessed as DNA fragmentation after 24 hrs by Hoechst 33342 staining-based fluorescence microscopy
- Assay organism: Setaria cervi
- Target name: Setaria cervi
- Target type: ORGANISM
- Target organism: Setaria cervi

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(Cl)c(Cl)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3793587
- Molecule type: Small molecule
- Molecular weight: 545.37
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 131.5
- LogP: 3.09
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3793148
- Molecule type: Small molecule
- Molecular weight: 544.48
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 131.5
- LogP: 2.8
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRAF V600E mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.8; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: c1ccc(COc2cccc(-c3nc4sccn4c3-c3ccncn3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4866102
- Molecule type: Unknown
- Molecular weight: 384.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.31
- LogP: 5.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells co-expressing PSA-(ARE)4-Luc13 assessed as induction of DHT-induced luciferase activity after 20 mins by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2323507
- Molecule type: Small molecule
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.15; units nM; pChEMBL 9.82

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2323490
- Molecule type: Small molecule
- Molecular weight: 474.84
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.47
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human 5-hydroxytryptamine 6 receptor
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NCCc2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL295234
- Molecule type: Small molecule
- Molecular weight: 184.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.15
- LogP: 2.53
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1450; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c3c(c2c1)CCN=C3C
- Properties:
- ChEMBL ID: CHEMBL338115
- Molecule type: Small molecule
- Molecular weight: 214.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.54
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus agalactiae ATCC 13813 at < 100 ug/mL by agar dilution method
- Assay organism: Streptococcus agalactiae
- Target name: Streptococcus agalactiae
- Target type: ORGANISM
- Target organism: Streptococcus agalactiae

## Reference Molecule A
- Canonical SMILES: Cc1c(N2C(=O)C(Cl)=C(Nc3cccc([N+](=O)[O-])c3)C2=O)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1276420
- Molecule type: Small molecule
- Molecular weight: 453.84
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 119.48
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(N2C(=O)C(Cl)=C(Nc3cccc(C(=O)O)c3)C2=O)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1276451
- Molecule type: Small molecule
- Molecular weight: 452.85
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.64
- LogP: 2.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4789702
- Molecule type: Unknown
- Molecular weight: 493.57
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.11
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2670; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COc1ccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4796132
- Molecule type: Unknown
- Molecular weight: 493.57
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.11
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.66