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: Binding affinity to human low affinity melatonin (MT3) site of quinone reductase 2
- Assay organism: Homo sapiens
- Target name: Ribosyldihydronicotinamide dehydrogenase [quinone]
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1
- Properties:
- ChEMBL ID: CHEMBL457992
- Molecule type: Small molecule
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.41
- LogP: 2.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.1; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12
- Properties:
- ChEMBL ID: CHEMBL458209
- Molecule type: Small molecule
- Molecular weight: 291.37
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 1.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 10 days by clonogenic assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=C(CCC(C(=O)O)C(=O)O)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL489988
- Molecule type: Small molecule
- Molecular weight: 288.25
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 108.74
- LogP: 1.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL429095
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.6
- LogP: 1.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV1
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: CCC(=O)C(CCCCOc1ccc(OCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
- Properties:
- ChEMBL ID: CHEMBL3249817
- Molecule type: Small molecule
- Molecular weight: 460.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 5.54
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.2

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(=O)C(CCCCCCCCOc1ccc(OCCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC
- Properties:
- ChEMBL ID: CHEMBL3249823
- Molecule type: Small molecule
- Molecular weight: 586.85
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 9.05
- Rotatable bonds: 28
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunomodulatory activity in human HCC827 cells expressing PD-L1 assessed as morphological changes at 1 uM measured after 48 hrs by phase-contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: HCC827
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCNc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
- Properties:
- ChEMBL ID: CHEMBL5085181
- Molecule type: Unknown
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.03
- LogP: 2.97
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## 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: COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4089730
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCc1cnc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL5087231
- Molecule type: Unknown
- Molecular weight: 464.57
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 110.71
- LogP: 1.8
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21.5; units nM; pChEMBL 7.67

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5073556
- Molecule type: Unknown
- Molecular weight: 436.51
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 110.71
- LogP: 1.48
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antithrombotic activity against iv dosed rabbit arterio-venous shunt model assessed as inhibition of thrombus formation
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL518253
- Molecule type: Small molecule
- Molecular weight: 555.56
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.69
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL206335
- Preferred name: RAZAXABAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 528.47
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.03
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-neuroinflammatory activity in LPS-induced mouse BV-2 cells assessed as inhibition of NO production pretreated for 4 hrs followed by LPS stimulation for 24 hrs by griess reagent based assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)=CC(CO)/C(=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CO
- Properties:
- ChEMBL ID: CHEMBL5439687
- Molecular weight: 428.61
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 5.78
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.41

## 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 IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC(C)=C[C@@H](O)[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
- Properties:
- ChEMBL ID: CHEMBL465202
- Preferred name: SARGACHROMANO D
- Molecule type: Small molecule
- Molecular weight: 428.61
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 5.93
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Soluble guanylate cyclase alpha1/beta1 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(OC)ccc32)nc1N
- Properties:
- ChEMBL ID: CHEMBL4793528
- Molecule type: Unknown
- Molecular weight: 451.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.41
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2010; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COC(=O)N(C)c1c(N)nc(-n2nc(Cc3cc(F)ccc3F)c3ccccc32)nc1N
- Properties:
- ChEMBL ID: CHEMBL4793885
- Molecule type: Unknown
- Molecular weight: 439.43
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.18
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCS
- Properties:
- ChEMBL ID: CHEMBL353210
- Molecule type: Small molecule
- Molecular weight: 379.53
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 87.3
- LogP: 1.31
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CS)C(C)O
- Properties:
- ChEMBL ID: CHEMBL172892
- Molecule type: Small molecule
- Molecular weight: 353.44
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 107.53
- LogP: -0.74
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against mouse Y16 cells assessed as inhibition of IL5 production
- Assay organism: Mus musculus
- Assay cell type: Y16
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1c(Cc2ccccc2)coc2cccc(OCC3CCCCC3)c12
- Properties:
- ChEMBL ID: CHEMBL1163388
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 5.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22900; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL1370
- Preferred name: BUDESONIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as reversible inhibition of acetylcholine-induced calcium mobilization for 90 mins measured after 180 mins of washout period by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL524097
- Molecule type: Small molecule
- Molecular weight: 508.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## 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: OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL523299
- Preferred name: UMECLIDINIUM BROMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 508.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 2.14
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Brachyspira hyodysenteriae
- Target type: ORGANISM
- Target organism: Brachyspira hyodysenteriae

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL359163
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 122.93
- LogP: -0.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.48

## 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: C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL423401
- Molecule type: Small molecule
- Molecular weight: 421.49
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 128.48
- LogP: 1.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against african green monkey Vero cells assessed as growth inhibition after 24 hrs by sulforhodamine B assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1[C@@H](C)C3=CC(=O)O[C@]3(O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3358074
- Molecule type: Small molecule
- Molecular weight: 362.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59180; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C(C)=CC(=O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3358068
- Molecule type: Small molecule
- Molecular weight: 304.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: GTP-binding protein Rheb
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCc1cc2c(Oc3ccccc3)cc(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5890585
- Molecular weight: 273.72
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.25
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26; comment 1170261

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Sc5ccc(Cl)c(Cl)c5)cc43)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL6024611
- Molecular weight: 633.39
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.78
- LogP: 7
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells assessed as reduction in cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CCC(=O)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4579634
- Molecule type: Unknown
- Molecular weight: 296.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 1.08
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1COC(=O)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4580864
- Molecule type: Unknown
- Molecular weight: 298.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 0.27
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.92