jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TGF-beta-induced morphological changes in human U-87MG cells at 0.1 to 1 uM after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
- Properties:
- ChEMBL ID: CHEMBL2364611
- Preferred name: GALUNISERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 369.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.69
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3[nH]ncc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL4778963
- Molecule type: Unknown
- Molecular weight: 398.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.28
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aeromonas hydrophila ATCC 7966 IMP1 expressed in Escherichia coli LMG194 using CPC-1 as substrate preincubated for 10 mins followed by substrate addition by fluorescence assay
- Assay organism: Aeromonas hydrophila subsp. hydrophila ATCC 7966
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL284104
- Preferred name: DIPICOLINIC ACID
- Molecule type: Small molecule
- Molecular weight: 167.12
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23600; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: OCC(S)CS
- Properties:
- ChEMBL ID: CHEMBL1597
- Preferred name: DIMERCAPROL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 124.23
- Heavy atoms: 6
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 20.23
- LogP: 0.21
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BRD4 AlphaScreen Assay: The binding of 2.5 nM of BRD4(49-170) to 10 nM biotin-H4(1-21) Ac-K5/8/12/16 (AnaSpec. 64989) was assessed following the same procedure described for the CBP assay. The standard dose response curves were fitted by Genedata Screener software using the variable-slope model:Signal=Signalnegative control+(SignalDMSO control−Signalnegative control)/(1+(IC50/Dose){circumflex over ( )}Hill slope).
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)N1CCn2c(C3CCOCC3)nc(-c3c(F)ccc4cc(-c5cnc(C)s5)ncc34)c2C1
- Properties:
- ChEMBL ID: CHEMBL5797417
- Molecular weight: 506.61
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.17
- LogP: 4.72
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6840; units nM; pChEMBL 5.17; comment 1070796
- type IC50; relation =; value 3475; units nM; pChEMBL 5.46; comment 1070808

## Query Molecule B
- Canonical SMILES: CNC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C#N)cc34)c2C1
- Properties:
- ChEMBL ID: CHEMBL6009571
- Molecular weight: 496.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.89
- LogP: 3.42
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against the growth of human acute lymphatic leukemia MOLT-4 cell line
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=S)c1ncn2c1N=C(S)CC2
- Properties:
- ChEMBL ID: CHEMBL44738
- Molecule type: Small molecule
- Molecular weight: 241.34
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.41
- LogP: 1.96
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: NC(=S)c1ncn2c1N=C(S)CC2
- Properties:
- ChEMBL ID: CHEMBL46415
- Molecule type: Small molecule
- Molecular weight: 212.3
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.2
- LogP: 0.88
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro functional potency using an automated assay employing LtK-cells stably expressing human recombinant mGlu5 receptor by measuring changes in cytosolic [Ca2+] concentration
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCc1cncc(C#Cc2ccccn2)c1
- Properties:
- ChEMBL ID: CHEMBL332634
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.01
- LogP: 2.02
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: Cc1cncc(C#Cc2csc(C)n2)c1
- Properties:
- ChEMBL ID: CHEMBL332396
- Molecule type: Small molecule
- Molecular weight: 214.29
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAAH in rat brain homogenate using 2-arachidonoyl-[3H]-glycerol as substrate by scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(nc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c3cccn32)c1C
- Properties:
- ChEMBL ID: CHEMBL4760379
- Molecule type: Unknown
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.56
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.3; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: O=C(N1CCN(Cc2nc3cc(F)ccc3n3cccc23)CC1)n1nnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4747875
- Molecule type: Unknown
- Molecular weight: 429.46
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.56
- LogP: 3.16
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antischistosomal activity against Schistosoma mansoni assessed as induction of parasite sluggish movement after 8 hrs
- Assay organism: Schistosoma mansoni
- Target name: Schistosoma mansoni
- Target type: ORGANISM
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccc(O)cc2)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL570132
- Molecule type: Small molecule
- Molecular weight: 203.16
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.99
- LogP: 0.55
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## 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: N#Cc1c(-c2ccc(-c3ccccc3)cc2)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL576082
- Molecule type: Small molecule
- Molecular weight: 263.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.76
- LogP: 2.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV by syncytial plaque assay
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
- Properties:
- ChEMBL ID: CHEMBL462018
- Preferred name: TRICIRIBINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 400.29
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 188.78
- LogP: -1.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
- Properties:
- ChEMBL ID: CHEMBL331237
- Preferred name: TRICIRIBINE
- Molecule type: Small molecule
- Molecular weight: 320.31
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.25
- LogP: -1.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as viable cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(Br)cc(CC(=O)/C(=N\OCc2ccccc2)NCCCNCCCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/OCc2ccccc2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL3775747
- Molecule type: Small molecule
- Molecular weight: 1023.46
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 131.87
- LogP: 8.68
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: COc1c(Br)cc(C/C(=N\OCc2ccccc2)C(=O)NCCCNCCCCNCCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/OCc2ccccc2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL3775592
- Molecule type: Small molecule
- Molecular weight: 1080.55
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 143.9
- LogP: 8.66
- Rotatable bonds: 27
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Measure of Agonist Potency at human P2Y purinoceptor 1 (hP2Y1) stably expressed in 131N1 astrocytoma cell
- Target name: P2Y purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL2111533
- Molecule type: Small molecule
- Molecular weight: 517.22
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 269.9
- LogP: -0.97
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1500; units nM; pChEMBL 5.82
- type EC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL752
- Preferred name: ADENOSINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 347.22
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 186.07
- LogP: -1.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50 ratio
- Label type: binary
- Binary semantics: activity
- Target name: Monoclonal antibody (mAb)
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL135
- Preferred name: ESTRADIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## 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 IC50 ratio; comment Not Active
- type IC50 ratio; comment Not Active
- type IC50 ratio; comment Not Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL386630
- Preferred name: TESTOSTERONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 288.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.88
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(S(N)(=O)=O)ccc1OCCC(N=[N+]=[N-])C1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL5206696
- Molecular weight: 420.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 145.84
- LogP: 2.63
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6144; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL5191973
- Molecular weight: 390.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 136.61
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of superoxide anion generation measured after UV-A irradiation by NBT reduction assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2ccc3c(cnn3-c3ccc(Cl)cc3)c21
- Properties:
- ChEMBL ID: CHEMBL3617949
- Molecule type: Small molecule
- Molecular weight: 449.92
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.96
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.41

## 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(-n2ncc3c2ccc2cc(S(=O)(=O)c4ccccc4)c(=O)n(C)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3617950
- Molecule type: Small molecule
- Molecular weight: 445.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.19
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 Vif to human A3G protein-protein interaction
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(C)Br
- Properties:
- ChEMBL ID: CHEMBL247195
- Molecule type: Small molecule
- Molecular weight: 467.32
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.12
- LogP: 3.7
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(C)Br
- Properties:
- ChEMBL ID: CHEMBL5437414
- Molecular weight: 468.3
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.32
- LogP: 3.66
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Trifunctional enzyme subunit alpha, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 877.11; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.23