jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3221535
- Molecule type: Protein
- Molecular weight: 585.77
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 200.62
- LogP: -0.33
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.07

## 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: CN1CCN(Cc2ccccc2C(=O)/C=C/c2cccc(/C=C/C(=O)NO)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL577946
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.88
- LogP: 2.85
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NPM-fused ALK phosphorylation (unknown origin) expressed in human karpas 299 cells after 90 mins by Sandwich-ELISA
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3091723
- Molecule type: Small molecule
- Molecular weight: 515.42
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 5.83
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CRAF
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cccc2c(Oc3cncc(Nc4cccc(-c5cnco5)c4)n3)cccc12
- Properties:
- ChEMBL ID: CHEMBL501718
- Molecule type: Small molecule
- Molecular weight: 437.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.17
- LogP: 5.78
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6960; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(Oc2cncc(Nc3cccc(-c4cnco4)c3)n2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL443770
- Molecule type: Small molecule
- Molecular weight: 437.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.17
- LogP: 5.78
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant Wolbachia endobacteria ALADH using 5-ALA as substrate after 20 mins
- Assay organism: Wolbachia
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2430555
- Molecule type: Small molecule
- Molecular weight: 318.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.43
- LogP: 3.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.8

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1cccc(C(F)(F)F)c1)N1CCc2nc3ncccc3cc2C1
- Properties:
- ChEMBL ID: CHEMBL2430562
- Molecule type: Small molecule
- Molecular weight: 357.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.09
- LogP: 3.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against atoquinone-resistant Plasmodium falciparum TM90C2B
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ncccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2030034
- Molecule type: Small molecule
- Molecular weight: 410.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1880; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: CCOC(=O)Oc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2030056
- Molecule type: Small molecule
- Molecular weight: 481.47
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.65
- LogP: 7.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human BGC-823 cells at 0.1 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2C[C@H]3[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)CN1C
- Properties:
- ChEMBL ID: CHEMBL500390
- Preferred name: PUQIENINE A
- Molecule type: Small molecule
- Molecular weight: 445.69
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.93
- LogP: 4.23
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.56

## 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: CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)CN1C
- Properties:
- ChEMBL ID: CHEMBL501714
- Preferred name: PUQIENINE B
- Molecule type: Small molecule
- Molecular weight: 443.67
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.77
- LogP: 4.44
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Plasma concentration in rat at 10 mg/kg, po after 2 hrs
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1OC2(CCN(c3nc4cc(-c5ccccc5)ccc4[nH]3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL497569
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.22
- LogP: 4.9
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C1OC2(CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL497359
- Molecule type: Small molecule
- Molecular weight: 387.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.22
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4213768
- Molecule type: Small molecule
- Molecular weight: 433.47
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.87
- LogP: 2.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCc4ccccc4)cc3)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4208432
- Molecule type: Small molecule
- Molecular weight: 461.52
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.87
- LogP: 2.62
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCCCC1(CNC(=O)[C@H]2CNC[C@@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2322206
- Molecule type: Small molecule
- Molecular weight: 577.75
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.76
- LogP: 4.28
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2322204
- Molecule type: Small molecule
- Molecular weight: 477.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.3
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Scavenger receptor class B member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)cc(OC)n2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL1914878
- Molecule type: Small molecule
- Molecular weight: 424.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.5
- LogP: 3.62
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## 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: COc1cc(OC)nc(NCCCn2c3c(c4cc(C(=O)O)ccc42)CCCC3)n1
- Properties:
- ChEMBL ID: CHEMBL1914900
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.5
- LogP: 3.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 48 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/c1ccc(O)c(/C(=C/c2ccc(OC(C)=O)cc2)C(=O)OCC)c1
- Properties:
- ChEMBL ID: CHEMBL3114320
- Molecule type: Small molecule
- Molecular weight: 424.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 4
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## 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: CCOC(=O)/C=C/c1ccc(O)c(/C(=C/c2ccc(O)cc2)C(=O)OCC)c1
- Properties:
- ChEMBL ID: CHEMBL3114316
- Molecule type: Small molecule
- Molecular weight: 382.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.78
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversible inhibition of Enterovirus 71 3C protease assessed as overall inhibition constant using NMA-IEALFQGPPK(DNP)FR as substrate pre-incubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence method
- Assay organism: Enterovirus A71
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C(C#N)=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
- Properties:
- ChEMBL ID: CHEMBL4519619
- Molecule type: Unknown
- Molecular weight: 539.56
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 163.42
- LogP: 1.88
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13.1; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: CCCOC(=O)/C(C#N)=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
- Properties:
- ChEMBL ID: CHEMBL4454889
- Molecule type: Unknown
- Molecular weight: 553.59
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 163.42
- LogP: 2.27
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 7.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to biotinylated BRD4 bromodomain-2 (unknown origin) expressed in Escherichia coli at 0.2 to 1 uM by Biolayer Interferometric analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3769590
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## 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: CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3739699
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of Trypanosoma brucei
- Assay organism: Trypanosoma brucei
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL2347288
- Preferred name: 2-METHYLADENOSINE
- Molecule type: Small molecule
- Molecular weight: 281.27
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)c1
- Properties:
- ChEMBL ID: CHEMBL3142964
- Molecule type: Small molecule
- Molecular weight: 400.4
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 157.64
- LogP: -0.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in beagle dog assessed as decrease in platelet aggregation at 100 mg/kg/day oral gavage observed for 14 days
- Assay organism: Canis lupus familiaris
- Assay cell type: Platelet
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C/C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL5278027
- Molecular weight: 405.9
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.84
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: C/C=C/C=C/C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL5286343
- Molecular weight: 431.94
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.84
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1