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: Inhibitory activity against Protein kinase A (PKA)
- Target name: cAMP-dependent protein kinase (PKA)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2cn(CCCO)c3ccccc23)=C1c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL126922
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.12
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14650; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: CNCCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O.I
- Properties:
- ChEMBL ID: CHEMBL545295
- Molecule type: Small molecule
- Molecular weight: 524.36
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.92
- LogP: 4.54
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity was measured against Cathepsin B
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1CCCCN1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL62923
- Molecule type: Small molecule
- Molecular weight: 389.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 0.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL62655
- Molecule type: Small molecule
- Molecular weight: 403.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 1.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL159022
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.81
- LogP: 4.4
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 175; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCCC(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL158850
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 4.26
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HepG2 cells assessed as reduction in G0/G1 phase at IC50 for 24 hrs by propidium iodide staining-based FACS analysis relative to untreated control
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3354369
- Molecule type: Small molecule
- Molecular weight: 423.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## 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(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3354367
- Molecule type: Small molecule
- Molecular weight: 389.84
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against mouse J774.2 cells assessed as inhibition of LPS-induced TNFalpha release at > 0.5 mM after 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: J774.2
- Target name: J774.2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1C(=O)C=C(Nc2cccc(N3CCN(C)CC3)c2)CC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4249373
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.88
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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: CCOC(=O)C1C(=O)C=C(Nc2ccc(N3CCN(CC)CC3)cc2)CC1C
- Properties:
- ChEMBL ID: CHEMBL4242409
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.88
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Fusobacterium nucleatum
- Target type: ORGANISM
- Target organism: Fusobacterium nucleatum

## Reference Molecule A
- Canonical SMILES: COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2
- Properties:
- ChEMBL ID: CHEMBL1929043
- Preferred name: LICORICIDIN
- Molecule type: Small molecule
- Molecular weight: 424.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 5.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29
- Preferred name: PENICILLIN G
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of acid activated rat TRPV1 receptor in [Ca2+] influx assay
- Assay organism: Rattus norvegicus
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
- Properties:
- ChEMBL ID: CHEMBL391997
- Preferred name: CAPSAZEPINE
- Molecule type: Small molecule
- Molecular weight: 376.91
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 55.73
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ccccc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL177428
- Molecule type: Small molecule
- Molecular weight: 418.34
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.47
- LogP: 4.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity in human HUVEC cells assessed as inhibition of tube formation by matrigel-based tube formation assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(CNCCC(Cc2ccccc2)c2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL1916397
- Molecule type: Small molecule
- Molecular weight: 402.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 33.73
- LogP: 4.99
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(NC(=O)c2cnn(-c3ccc(C(C)C)cc3)c2C2CCNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL1916398
- Molecule type: Small molecule
- Molecular weight: 416.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 5.33
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transactivation of PPARgamma assessed as induction of alkaline phosphatase activity
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 89.13; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL107367
- Preferred name: FARGLITAZAR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 546.62
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.66
- LogP: 6.61
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 9.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)c(O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4279119
- Molecule type: Small molecule
- Molecular weight: 438.37
- Heavy atoms: 29
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 254.81
- LogP: -3.13
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.13

## 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 Ki; relation =; value 4920; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4290468
- Molecule type: Small molecule
- Molecular weight: 420.33
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 164.66
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to pBS 117bp DNA by DnaseI footprinting assay
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)c1cc2c3cccc(Cl)c3[nH]c2c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL565029
- Molecule type: Small molecule
- Molecular weight: 380.88
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## 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: O=C(NCCCN1CCOCC1)c1cc2c3cccc(Cl)c3[nH]c2c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL556305
- Molecule type: Small molecule
- Molecular weight: 422.92
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.25
- LogP: 3.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in expression of Hedgehog target gene Gli1 in Sufu deficient mouse embryonic fibroblast
- Assay organism: Mus musculus
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL472994
- Molecule type: Small molecule
- Molecular weight: 392.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.56
- LogP: 6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## 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: CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL471728
- Molecule type: Small molecule
- Molecular weight: 429.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 25.85
- LogP: 4.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against phospholipase A2 of Trimeresurus flavoviridis venom
- Assay organism: Trimeresurus flavoviridis
- Target name: Basic phospholipase A2 PLA-A
- Target type: SINGLE PROTEIN
- Target organism: Trimeresurus flavoviridis

## Reference Molecule A
- Canonical SMILES: O=C(Oc1ccc(Cl)cc1C(=O)c1cccc(Cl)c1Cl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL365712
- Molecule type: Small molecule
- Molecular weight: 405.66
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 6.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3C)cc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL425541
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TP_TRANSPORTER: competitive inhibition of Taurocholate uptake in membrane vesicles prepared from High Five cells infected with the ABCB11 baculovirus
- Assay cell type: BTI-TN-5B1-4
- Target name: Bile salt export pump
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL411070
- Preferred name: GLYCOCHOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 465.63
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 127.09
- LogP: 2.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11000; units nM; pChEMBL 4.96; comment inhibitor [Ki=11uM]

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL185878
- Preferred name: TAUROCHENODEOXYCHOLATE
- Molecule type: Small molecule
- Molecular weight: 499.71
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 123.93
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human alpha GAL-A at 20 uM using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 4.6 after 15 mins by fluorescence assay relative to control
- Assay organism: Homo sapiens
- Target name: Alpha-galactosidase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC1CCCCC1)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4099259
- Molecule type: Small molecule
- Molecular weight: 328.45
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.82
- LogP: 0.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.41

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(O)c(Cl)c1)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4083696
- Molecule type: Small molecule
- Molecular weight: 330.77
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 122.05
- LogP: -1.24
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0