jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4650365
- Preferred name: CAMIZESTRANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 476.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
- Properties:
- ChEMBL ID: CHEMBL4742862
- Molecule type: Unknown
- Molecular weight: 495.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.42
- LogP: 4.87
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus Gull/PA/4175/83/H5N1 infected MDCK cells assessed as inhibition of virus-induced cytopathic effect after 3 days
- Assay organism: Influenza A virus (A/gull/Pennsylvania/4175/83(H5N1))
- Assay cell type: MDCK
- Target name: H5N1 subtype
- Target type: ORGANISM
- Target organism: H5N1 subtype

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## 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 EC50; relation =; value 23600; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL1089302
- Molecule type: Small molecule
- Molecular weight: 241.25
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.6
- LogP: -1.9
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on Hsp90 expression in human SK-BR-3 cells at 5 to 10 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCC(COc2ccc(CN3CCC(O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5542113
- Molecular weight: 493.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.17
- LogP: 5.12
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.55

## 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=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc(OCC3CCNCC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5558357
- Molecular weight: 476.45
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 5.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat RBL2H3 cells at 500 uM by optical microscope
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL117
- Preferred name: CHRYSIN
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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: COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL76426
- Molecule type: Small molecule
- Molecular weight: 314.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 2.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of SOD activity in Zea mays (maize) root at 0.02 mg/L measured after 3 days
- Assay organism: Zea mays
- Target name: Zea mays
- Target type: ORGANISM
- Target organism: Zea mays

## Reference Molecule A
- Canonical SMILES: CC(Oc1ccc(Cl)cc1Cl)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL573221
- Preferred name: RAC-DICHLORPROP
- Molecule type: Small molecule
- Molecular weight: 235.07
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 2.85
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

## 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: C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2252703
- Preferred name: (R)-DICHLORPROP
- Molecule type: Small molecule
- Molecular weight: 235.07
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 2.85
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of LPS-induced TNFalpha production incubated for 1 hr followed by LPS addition measured after 24 hrs by ELISA
- 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: O=C1S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4279795
- Molecule type: Small molecule
- Molecular weight: 628.75
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 105.46
- LogP: 6.81
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.09

## 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 3410; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: O=C1S/C(=C\c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1c1ccc(OCCCCCN2CCN(CC3CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4294525
- Molecule type: Small molecule
- Molecular weight: 615.77
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.32
- LogP: 7.44
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human aromatase extracted from placental microsomes after 10 mins in presence of [1beta-3H]androstenedione
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
- Properties:
- ChEMBL ID: CHEMBL3752668
- Molecule type: Small molecule
- Molecular weight: 342.52
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 5.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
- Properties:
- ChEMBL ID: CHEMBL3754471
- Molecule type: Small molecule
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.33
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ABCB1 in human KB-V1 cells using calcein-AM as substrate measured after 10 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: KB-V1
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4747726
- Molecule type: Unknown
- Molecular weight: 668.75
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 120.7
- LogP: 6.14
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## 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: COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4534001
- Molecule type: Unknown
- Molecular weight: 451.35
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.33
- LogP: 6.27
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ICR Swiss mouse liver dopa decarboxylase after 15 mins
- Assay organism: Mus musculus
- Target name: Aromatic-L-amino-acid decarboxylase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL3228258
- Molecule type: Small molecule
- Molecular weight: 428.33
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 189.67
- LogP: 0.9
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

## 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: Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccc(O)cc2)C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL3228257
- Molecule type: Small molecule
- Molecular weight: 412.34
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 169.44
- LogP: 1.2
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CEM (human leukemia) cell proliferation.
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccc6ccccc6c5)c4)o3)cc21
- Properties:
- ChEMBL ID: CHEMBL119408
- Molecule type: Small molecule
- Molecular weight: 497.56
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.88
- LogP: 6.53
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(NC(=O)c5ccccc5)c4)o3)cc21
- Properties:
- ChEMBL ID: CHEMBL327031
- Molecule type: Small molecule
- Molecular weight: 433.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.88
- LogP: 5.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDK5 in human MOLM13 cells assessed as increase in caspase3/7 activity at 2.5 to 10 uM measured after 24 hrs by caspase-3/7 glo assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2ncc3c(n2)CCCC3)c1
- Properties:
- ChEMBL ID: CHEMBL4476248
- Molecule type: Unknown
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.87

## 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: NS(=O)(=O)c1cccc(Nc2ncc3c(n2)CCCC3)c1
- Properties:
- ChEMBL ID: CHEMBL4561424
- Molecule type: Unknown
- Molecular weight: 304.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.97
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta4 expressed in xenopus oocytes
- Assay cell type: Oocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL497939
- Preferred name: CYTISINICLINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 190.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.03
- LogP: 0.55
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 72000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: C[N+]1(C)CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL134752
- Preferred name: DIMETHYLPHENYLPIPERAZINIUM
- Molecule type: Small molecule
- Molecular weight: 191.3
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 1.58
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nav1.8 in cynomolgus monkey DRG neurons assessed as inhibition of TTX-resistant current at holding potential of -120 mV by manual patch electrophysiology method
- Assay organism: Macaca fascicularis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1
- Properties:
- ChEMBL ID: CHEMBL4096468
- Molecule type: Small molecule
- Molecular weight: 313.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.16
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CC(C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL4084106
- Molecule type: Small molecule
- Molecular weight: 285.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.93
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity at Prostanoid FP receptor in human was determined
- Target name: Prostaglandin F2-alpha receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL350832
- Molecule type: Small molecule
- Molecular weight: 307.18
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 63000; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL166351
- Molecule type: Small molecule
- Molecular weight: 307.18
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of SMN2 mRNA splicing in spinal muscular atrophy patient fibroblasts assessed as change in SMN protein expression measured after 48 hrs by MSD analysis
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: SMN2 pre-mRNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1cnc(-c2cc(F)c(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4750362
- Molecule type: Unknown
- Molecular weight: 412.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 89.96
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.01; units nM; pChEMBL 11

## Query Molecule B
- Canonical SMILES: CN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@@H]2CCC[C@@H](N2)[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4748157
- Molecule type: Unknown
- Molecular weight: 408.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 89.96
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 11