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: Cytotoxicity against human SKOV3 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL1089842
- Molecule type: Small molecule
- Molecular weight: 475.52
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.06
- LogP: 1.56
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## 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#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL1089843
- Molecule type: Small molecule
- Molecular weight: 471.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 142.11
- LogP: 0.93
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against human pancreatic cancer (CFPAC-1) tumor cell line
- Assay organism: Homo sapiens
- Assay cell type: CFPAC-1
- Target name: CFPAC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2C(OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N
- Properties:
- ChEMBL ID: CHEMBL61102
- Molecule type: Small molecule
- Molecular weight: 416.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.55
- LogP: 2.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 204.3; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: COc1ccc(C2C(O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N
- Properties:
- ChEMBL ID: CHEMBL416673
- Molecule type: Small molecule
- Molecular weight: 374.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.48
- LogP: 1.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Dengue virus 2 Thailand/16681/84 infected in African green monkey Vero cells assessed as inhibition of virus replication incubated for 3 days by fluorescence microscopy
- Assay organism: dengue virus type 2
- Assay cell type: Vero
- Target name: dengue virus type 2
- Target type: ORGANISM
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: Cc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4467186
- Molecule type: Unknown
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.56
- LogP: -0.16
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.61

## 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: Cn1ccc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4556165
- Molecule type: Unknown
- Molecular weight: 319.32
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 131.58
- LogP: -0.88
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Plasmodium berghei ANKA infected C57Bl6 mouse at 160 mg/kg/day, po administered for 3 days measured 2 times a day for 31 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(CNc1ccnc2cc(Cl)ccc12)NCCC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL3759721
- Molecule type: Small molecule
- Molecular weight: 397.99
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.95
- LogP: 5.88
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

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

## Query Molecule B
- Canonical SMILES: CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL3758349
- Molecule type: Small molecule
- Molecular weight: 397.99
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.95
- LogP: 5.88
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HepG2 cells assessed as reduction in cell viability measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5186868
- Molecular weight: 519.54
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 118.49
- LogP: 6.67
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21590; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5197632
- Molecular weight: 521.53
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.26
- LogP: 7.11
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL82027
- Molecule type: Small molecule
- Molecular weight: 273.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4250; units nM; pChEMBL 5.37
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL370805
- Preferred name: COCAINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse RAS-3T3 cells by crystal violet assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)C(NC(=O)CNC(=O)OCc2ccccc2)C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3113584
- Molecule type: Small molecule
- Molecular weight: 467.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.76
- LogP: 3.3
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: CCCCCCCC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3113578
- Molecule type: Small molecule
- Molecular weight: 467.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.53
- LogP: 4.12
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant full length CBP (unknown origin) incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4636118
- Molecule type: Unknown
- Molecular weight: 436.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.63
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.7; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4633516
- Molecule type: Unknown
- Molecular weight: 459.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.5
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimigratory activity against human A375 cells at 50 uM after 24 hrs in presence cancer associated fibroblast by 2D-migration assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1c2cc(CCCn3cc(CCO[C@H]4O[C@H](CO)[C@H](O)C5=C4SC[C@]4(C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O4)O5)nn3)cc1Cc1cc(CCCn3cc(CCO[C@H]4O[C@H](CO)[C@H](O)C5=C4SC[C@]4(C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O4)O5)nn3)cc(c1OCCC)Cc1cc(CCCn3cc(CCO[C@H]4O[C@H](CO)[C@H](O)C5=C4SC[C@]4(C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O4)O5)nn3)cc(c1OCCC)Cc1cc(CCCn3cc(CCO[C@H]4O[C@H](CO)[C@H](O)C5=C4SC[C@]4(C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O4)O5)nn3)cc(c1OCCC)C2
- Properties:
- ChEMBL ID: CHEMBL3775790
- Molecule type: Small molecule
- Molecular weight: 2663.05
- Heavy atoms: 184
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 56
- TPSA: 792.96
- LogP: -0.89
- Rotatable bonds: 56
- Ring count: 21
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## 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(C)=NOCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCCCCCO[C@H]2O[C@H](CO)[C@H](O)C3=C2SC[C@]2(C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O3)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCCCCCO[C@@H]2O[C@@H](CO)[C@@H](O)C3=C2SC[C@@]2(C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O3)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCCCCCO[C@H]2O[C@H](CO)[C@H](O)C3=C2SC[C@]2(C[C@H](O)[C@H](O)[C@H]([C@@H](O)CO)O2)O3)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCCCCCO[C@@H]2O[C@@H](CO)[C@@H](O)C3=C2SC[C@@]2(C[C@H](O)[C@H](O)[C@H]([C@@H](O)CO)O2)O3)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4299356
- Molecule type: Unknown
- Molecular weight: 3500.11
- Heavy atoms: 240
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 65
- TPSA: 1190.11
- LogP: -7.54
- Rotatable bonds: 92
- Ring count: 15
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring assessed as inhibition of phenylephrine-induced contraction drug treated 30 mins after ALDH2 inhibitor benomyl treatment
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])OC[C@H](Cc1ccccc1)O[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL495366
- Molecule type: Small molecule
- Molecular weight: 242.19
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 104.74
- LogP: 1.01
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@@H](O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL466213
- Molecule type: Small molecule
- Molecular weight: 272.21
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 124.97
- LogP: 0.38
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: GPI-anchor transamidase component GPAA1
- 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 = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 56525.53; units nM; pChEMBL 4.25

## 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: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of L-type calcium channel in Rattus norvegicus Wistar (rat) thoracic aorta assessed as relaxation of phenylephrine-induced vasoconstriction after 30 min relative to control
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Voltage-gated L-type calcium channel
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCC(=O)N2CCCC(C)C2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2237179
- Molecule type: Small molecule
- Molecular weight: 486.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.4
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1737.8; units nM; pChEMBL 5.76
- type IC50; relation =; value 1730; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL193
- Preferred name: NIFEDIPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.77
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
- Target name: Retinoic acid receptor RXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
- Properties:
- ChEMBL ID: CHEMBL108402
- Molecule type: Small molecule
- Molecular weight: 320.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 853; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL106837
- Molecule type: Small molecule
- Molecular weight: 348.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction in LPS-induced IL-6 level at 0.2 uM measured after 24 hrs by ELISA method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1[C@@](O)(c1ccccc1)[C@H](OC)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5430329
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 1.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.91

## 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: CO[C@@H]1C(=O)Nc2ccccc2[C@@]1(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2431783
- Molecule type: Small molecule
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 1.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase PLK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL1974416
- Molecule type: Small molecule
- Molecular weight: 349.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 4.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- 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 Ki; relation >; value 7943.28; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL52387
- Preferred name: (RS)-ROSCOVITINE
- Molecule type: Small molecule
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0