jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against heparan sulfate-deficient CHO-677 cells assessed as reduction in cell viability at 10 uM incubated for 48 hrs by resazurin reagent based fluorescence assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-677
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Br.COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)cc3)nc(OCCCCSC(=N)N)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4761818
- Molecule type: Unknown
- Molecular weight: 571.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.34
- LogP: 6.2
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)nc(OCCCCBr)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4754127
- Molecule type: Unknown
- Molecular weight: 555.47
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 71.93
- LogP: 6.41
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MES-SA cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MES-SA
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1OCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL445422
- Molecule type: Small molecule
- Molecular weight: 1130.16
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 21
- TPSA: 332.81
- LogP: 2.63
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 201; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL509765
- Molecule type: Small molecule
- Molecular weight: 1116.18
- Heavy atoms: 80
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 21
- TPSA: 315.74
- LogP: 2.54
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in NOD-SCID mouse xenografted with human KG-1 cells assessed as effect on heart damage at 5 mg/kg, ip qd administered 5 consecutive days per week for 24 days by H and E staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5624830
- Molecular weight: 511.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.47
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## 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: Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5630107
- Molecular weight: 527.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.7
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Thermus thermophilus RuvA/RuvB protein complex helicase activity expressed in Escherichia coli BL21(DE3) assessed as inhibition of HJ branch migration preincubated for 15 mins followed by substrate addition and measured after 1 hr using 5'-FAM labelled 5'-CACTGTGATGCACGATGATTGACGACAGTAGTCAGTGCTGCAGTGGTCAGGTGTC-3' HJ-a duplex DNA as substrate in presence of ATP by PAGE analysis
- Assay organism: Thermus thermophilus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL449392
- Preferred name: CORILAGIN
- Molecule type: Small molecule
- Molecular weight: 634.46
- Heavy atoms: 45
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 18
- TPSA: 310.66
- LogP: -0.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.1

## 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 1110; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC1=C(C)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5219130
- Molecular weight: 617.61
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.91
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(C[S+]([O-])CCCCN=C=S)cc1
- Properties:
- ChEMBL ID: CHEMBL2391462
- Molecule type: Small molecule
- Molecular weight: 298.39
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.56
- LogP: 2.73
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7230; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CCC[S+]([O-])CCCCN=C=S
- Properties:
- ChEMBL ID: CHEMBL2391455
- Molecule type: Small molecule
- Molecular weight: 205.35
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.42
- LogP: 2.03
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Beta-lactamase GES-13 K104, N170 mutant preincubated for 5 mins before substrate addition using cephalothin substrate by spectrophotometry
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
- Properties:
- ChEMBL ID: CHEMBL777
- Preferred name: CLAVULANIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 199.16
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: -1.1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## 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 IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL404
- Preferred name: TAZOBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 122.46
- LogP: -1.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](c4c2c1N(CCCCCCN)C=C4)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1770612
- Molecule type: Small molecule
- Molecular weight: 480.01
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.83
- LogP: 1.4
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3[n+](c4c2c1N(CCN(C)C)C=C4)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1770609
- Molecule type: Small molecule
- Molecular weight: 451.95
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.05
- LogP: 0.44
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HT-29 cells assessed as decrease in ATP level at 10 uM after 72 hrs by luminescence 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: O=C(O)/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1813982
- Molecule type: Small molecule
- Molecular weight: 409.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.42
- LogP: 5.67
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## 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(O)/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL1813985
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.31
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c nu/nu mouse xenografted with human ACHN cells assessed as effect on survival at 0.8 mg/kg, ip administered once daily for 21 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL4092369
- Molecule type: Small molecule
- Molecular weight: 577.72
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 150.96
- LogP: 3.28
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.17

## 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=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL272733
- Preferred name: PIERICIDIN A
- Molecule type: Small molecule
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.81
- LogP: 5.46
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum assessed as parasite growth inhibition after 48 hrs by [3H]hypoxanthin incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL170
- Preferred name: QUININE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53.7; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 9.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SARS CoV-2 main protease by rapidfire high-throughput mass spectrometry
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4784276
- Molecule type: Unknown
- Molecular weight: 260.72
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.92

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ncccc1NC(=O)Cc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4764325
- Molecule type: Unknown
- Molecular weight: 260.72
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: BTI
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2oc(-c3ccccc3Br)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4282010
- Molecule type: Small molecule
- Molecular weight: 287.16
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 13.14
- LogP: 5.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=S)N2N=C(c3ccc(O)cc3)CC2c2cccs2)c1
- Properties:
- ChEMBL ID: CHEMBL592446
- Molecule type: Small molecule
- Molecular weight: 393.54
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 47.86
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK L1196M mutant (unknown origin)
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: COc1cc(C2CCN(C(=O)CO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(C3CCN(C(=O)CO)CC3)cc2OC)n1
- Properties:
- ChEMBL ID: CHEMBL5275393
- Molecular weight: 672.7
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 149.38
- LogP: 4.4
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium in presence of rat liver S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)nc(OC)n1
- Properties:
- ChEMBL ID: CHEMBL5276028
- Molecular weight: 454.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 142.54
- LogP: 0.8
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## 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: Nc1c(C(=O)Nc2cccc(Cl)c2)nnn1Cc1ccc(CN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5283073
- Molecular weight: 426.91
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.3
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of 2-(2-(4-fluorophenyl)-1H-indol -3-yl)-N-(6-(7-nitrobenzo[c][1, 2,5]oxadiazol-4-ylamino)hexyl )-2-oxoacetamide from peripheral type benzodiazepine receptor in rat C6 glioma cells at 10 uM
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL53430
- Molecule type: Small molecule
- Molecular weight: 450.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 53.17
- LogP: 7.15
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.17

## 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: CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL481537
- Preferred name: PK-11195
- Molecule type: Small molecule
- Molecular weight: 352.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.2
- LogP: 5.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1