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: Antioxidant activity assessed as nitric oxide scavenging activity by spectrophotometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2oc2cc(-c3ccccc3)c(-c3ccc(O)c(O)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL1254260
- Molecule type: Small molecule
- Molecular weight: 380.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 5.69
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

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

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

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2oc2cc(-c3ccc(O)c(O)c3)c(-c3ccc(O)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1254490
- Molecule type: Small molecule
- Molecular weight: 396.4
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 5.4
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Jun-mediated oncogenic transformation in chicken embryo fibroblasts
- Assay organism: Gallus gallus
- Target name: Transcription factor Jun
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H]1CN(C(=O)CCCCCNC(=O)OC(C)(C)C)C[C@H]1C(=O)NC[C@H](NS(=O)(=O)CCc1cccc2ccccc12)C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL569947
- Molecule type: Small molecule
- Molecular weight: 745.94
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 189.31
- LogP: 3.03
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.15

## 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: CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CNC(=O)[C@@H]3CN(C(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)C[C@H]3C(=O)O)C(=O)OC(C)(C)C)cccc12
- Properties:
- ChEMBL ID: CHEMBL567284
- Molecule type: Small molecule
- Molecular weight: 773.95
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 191.96
- LogP: 3.6
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 fusion protein after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CC(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3885261
- Molecule type: Small molecule
- Molecular weight: 552.09
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.7
- LogP: 6.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL3883592
- Molecule type: Small molecule
- Molecular weight: 669.82
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 178.3
- LogP: 3.68
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HuH7 cells at <50 uM after 48 hrs by firefly reporter assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2440336
- Molecule type: Small molecule
- Molecular weight: 705.91
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 247.85
- LogP: 0.46
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.03

## 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: CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2440167
- Molecule type: Small molecule
- Molecular weight: 675.88
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 238.62
- LogP: 0.65
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cell division protein FtsZ
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(-c3cccc(-c4ccc(C(C)(C)C)cc4)c3)[n+](C)c(C)c2cc1OC.[I-]
- Properties:
- ChEMBL ID: CHEMBL2207300
- Molecule type: Small molecule
- Molecular weight: 553.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.34
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CCCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12.[I-]
- Properties:
- ChEMBL ID: CHEMBL5188114
- Molecular weight: 501.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 19.15
- LogP: 2.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against opioid activity in guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Opioid receptors; mu/kappa/delta
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL170091
- Molecule type: Small molecule
- Molecular weight: 720.94
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 191.75
- LogP: 1.93
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.05; units nM; pChEMBL 8.69

## Query Molecule B
- Canonical SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NC(C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL170858
- Molecule type: Small molecule
- Molecular weight: 690.87
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 191.75
- LogP: 1.73
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 9.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against carbonic anhydrase
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL173363
- Molecule type: Small molecule
- Molecular weight: 171.22
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 0.64
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5011.87; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL367035
- Molecule type: Small molecule
- Molecular weight: 202.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 103.3
- LogP: 0.24
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Assay description: TP_TRANSPORTER: uptake in Xenopus laevis oocytes
- Assay organism: Xenopus laevis
- Assay cell type: Oocyte
- Target name: Solute carrier family 22 member 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)CC(O)CC(=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL172513
- Preferred name: CARNITINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 161.2
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.36
- LogP: -1.81
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in lipopolysaccharide-activated ddY mouse macrophages by MTT method
- Assay organism: Mus musculus
- Assay cell type: Macrophage
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1C[C@@H]4O
- Properties:
- ChEMBL ID: CHEMBL499320
- Molecule type: Small molecule
- Molecular weight: 532.76
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 4.48
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.32

## 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(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)C[C@@H](OC(C)=O)[C@H](O)C(C)(C)[C@@H]1C[C@@H]4O
- Properties:
- ChEMBL ID: CHEMBL506046
- Molecule type: Small molecule
- Molecular weight: 574.8
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 5.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against estrogen receptor-negative human MDA-MB-231 cells assessed as cell viability at 10 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)COC(c1cccs1)c1cccnc1Cl
- Properties:
- ChEMBL ID: CHEMBL3121025
- Molecule type: Small molecule
- Molecular weight: 283.74
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 2.99
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: OC(c1cccs1)c1cccnc1Cl
- Properties:
- ChEMBL ID: CHEMBL3121026
- Molecule type: Small molecule
- Molecular weight: 225.7
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.12
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
- Properties:
- ChEMBL ID: CHEMBL1947144
- Molecule type: Small molecule
- Molecular weight: 484.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 117.59
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL461571
- Molecule type: Small molecule
- Molecular weight: 531.91
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 6.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3265335
- Molecule type: Small molecule
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.96
- LogP: 2.74
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: NC1=N[C@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3265338
- Molecule type: Small molecule
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.96
- LogP: 2.74
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MRP1-mediated E2-17betaG transport in human MRP1 expressing HEK293 cells at 7 uM during 5 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
- Properties:
- ChEMBL ID: CHEMBL195050
- Molecule type: Small molecule
- Molecular weight: 447.99
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.37
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## 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: C/N=C(\NS(=O)(=O)N(C)C(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
- Properties:
- ChEMBL ID: CHEMBL371829
- Molecule type: Small molecule
- Molecular weight: 447.99
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.37
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mouse medulloblastoma stem cell adhesion assessed as PCNA mRNA level at 1 to 50 uM after 48 hrs by RT-PCR analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cccc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)c2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3126646
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.85
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## 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: Cc1cc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)c2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL2385821
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.85
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Measles morbillivirus
- Target type: ORGANISM
- Target organism: Measles morbillivirus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-n2c(SC(C)C(=O)Nc3cc(C)cc(C)n3)nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2017629
- Molecule type: Small molecule
- Molecular weight: 446.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 5.56
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2/C=C/CO)cc1
- Properties:
- ChEMBL ID: CHEMBL2058512
- Molecule type: Small molecule
- Molecular weight: 472.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.53
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans at 500 ug/disk
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2C[C@H](C)[C@@H](O)[C@H](C)[C@H]2[C@H](/C=C(C)/C=C(C)\C=C\C(=O)O)/C1=C\C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL490524
- Molecule type: Small molecule
- Molecular weight: 414.54
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 3.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=C[C@H]2C[C@H](C)[C@@H](O)[C@H](C)[C@H]2[C@H](/C=C(C)/C=C(C)/C=C/C(=O)O)/C1=C\C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL490334
- Molecule type: Small molecule
- Molecular weight: 414.54
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 3.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0