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 full length human Nav1.7 expressed in HEK cells by whole cell patch clamp analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)C[C@@H]2NC(=N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)[C@@H](O)[C@@]34CC(=N)N[C@@H]24)nc1
- Properties:
- ChEMBL ID: CHEMBL5079636
- Molecule type: Unknown
- Molecular weight: 545.64
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 163.52
- LogP: 1.48
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: N=C1C[C@]23C(O)C(NC(=O)c4cccc5c4CCCC5)CN2C(=N)NC(CC(=O)c2ccccn2)[C@@H]3N1
- Properties:
- ChEMBL ID: CHEMBL5090364
- Molecule type: Unknown
- Molecular weight: 501.59
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 154.29
- LogP: 0.99
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in dog plasma at 5 uM after 4 hrs
- Assay organism: Canis lupus familiaris
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc4ccc(Cl)cc4[nH]3)c2c1
- Properties:
- ChEMBL ID: CHEMBL406927
- Molecule type: Small molecule
- Molecular weight: 495.02
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.87
- LogP: 5.95
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3ncc(-c4ccccc4)[nH]3)c2c1
- Properties:
- ChEMBL ID: CHEMBL407959
- Molecule type: Small molecule
- Molecular weight: 486.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.87
- LogP: 5.81
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1774386
- Molecule type: Small molecule
- Molecular weight: 464.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.72
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.1; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1774542
- Molecule type: Small molecule
- Molecular weight: 474.41
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.43
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxic activity against human colon cancer cell line HT-29 using MTT growth inhibition assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(OC(=O)C(NC(=O)[C@H](CCCN=C(N)N)/N=C(\S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL135582
- Molecule type: Small molecule
- Molecular weight: 915.04
- Heavy atoms: 65
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 273.53
- LogP: 2.45
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC[C@@]1(OC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)/N=C(\S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl
- Properties:
- ChEMBL ID: CHEMBL1203314
- Molecule type: Small molecule
- Molecular weight: 890.37
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 237.81
- LogP: 2.76
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA cleavage in pBluescript II SK+ DNA (unknown origin) assessed as cleaved in 5'-CT-3' sequence at 30 uM in presence of Fe2+ at 30 uM after 30 mins by PAGE based DNA sequencing analysis
- Assay organism: Not specified
- Target name: dsDNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CCCC[C@H]1N(Cc1ccccn1)Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4787958
- Molecule type: Unknown
- Molecular weight: 296.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.04
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: N[C@H]1CCCC[C@@H]1N(Cc1ccccn1)Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4746139
- Molecule type: Unknown
- Molecular weight: 296.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.04
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ocular menthol challenge induced BALB/c mouse behavioral response assessed as reduction in eye blinking at 0.1% at 15 mins post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(c1sc(-c2ccccc2O)nc1O)N1CCCO1
- Properties:
- ChEMBL ID: CHEMBL5286892
- Molecular weight: 292.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 82.89
- LogP: 2
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.88

## 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: O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCCO1
- Properties:
- ChEMBL ID: CHEMBL5285661
- Molecular weight: 294.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.66
- LogP: 2.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV infected in human Huh7-J17 cells assessed as inhibition of viral RNA replication after 72 hrs by bright-glo luciferase reporter assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4162474
- Molecule type: Small molecule
- Molecular weight: 925.17
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 238.97
- LogP: 4.42
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3741; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1259059
- Preferred name: SOFOSBUVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.46
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.18
- LogP: 1.66
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: 26S proteasome non-ATPase regulatory subunit 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL3586646
- Molecule type: Small molecule
- Molecular weight: 280.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.6
- LogP: 3.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8530; units nM; pChEMBL 5.07

## 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: 0.12

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of liquid-phase gastric emptying in 6 hrs fasted ICR mouse assessed as reduction in blood acetaminophen concentration at 25 nmol/kg, ip dosed 30 mins before acetaminophen dosing by LC-MS/MS analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4795718
- Molecule type: Unknown
- Molecular weight: 6111.95
- Heavy atoms: 432
- Hydrogen bond donors: 71
- Hydrogen bond acceptors: 83
- TPSA: 2236.49
- LogP: -12.97
- Rotatable bonds: 174
- Ring count: 17
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## 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: CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL439305
- Molecule type: Small molecule
- Molecular weight: 3751.26
- Heavy atoms: 266
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 49
- TPSA: 1518.76
- LogP: -10.58
- Rotatable bonds: 130
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP3A4
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(CNC(=O)N(c2cccc(F)c2)C2CCN(CCC3(c4cccc(F)c4)CCN(C(=O)c4nsnc4O)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1288683
- Molecule type: Small molecule
- Molecular weight: 685.8
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.69
- LogP: 5.84
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.23

## 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: Cn1cc(Cl)c(C(=O)N2CCC(CCN3CCC(N(C(=O)NCc4ccc(C#N)cc4)c4cccc(F)c4)CC3)(c3cccc(F)c3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1288681
- Molecule type: Small molecule
- Molecular weight: 700.23
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.5
- LogP: 6.67
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiallodynic activity in ddY mouse assessed as inhibition of PACAP-evoked mechanical allodynia at 10 to 100 pmol administered via IT as single dose and measured after 14 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCOc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5208587
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.33
- LogP: 1.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## 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: Nc1nc2c(c(=O)[nH]1)C(c1cccc(OC(F)(F)F)c1)CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5203375
- Molecular weight: 340.26
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.1
- LogP: 1.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)OCC1Oc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL175786
- Molecule type: Small molecule
- Molecular weight: 231.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.85
- LogP: 0
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)OCC1CCc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL180475
- Molecule type: Small molecule
- Molecular weight: 243.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.62
- LogP: 0.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in mouse liver assessed as change in plasma GOT/GPT level at 150 umol/kg, ip
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)cc3o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1651409
- Molecule type: Small molecule
- Molecular weight: 1088.93
- Heavy atoms: 67
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 27
- TPSA: 498.42
- LogP: -2.13
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

## 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]1O[C@@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c4)oc4cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c4c3=O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1651412
- Molecule type: Small molecule
- Molecular weight: 1411.16
- Heavy atoms: 83
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 36
- TPSA: 703.13
- LogP: -4.82
- Rotatable bonds: 26
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2nnc(-c3c[nH]c4c3Cc3ccccc3-4)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3927439
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.71
- LogP: 4.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2c(c1-c1nnc(-c3ccccc3)o1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL3975545
- Molecule type: Small molecule
- Molecular weight: 313.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.71
- LogP: 4.61
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.17