jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity to dihydrofolate reductase in Escherichia coli
- Target name: Dihydrofolate reductase type 1
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC1CCNc2ccc(Cc3cnc(N)nc3N)cc21
- Properties:
- ChEMBL ID: CHEMBL60632
- Molecule type: Small molecule
- Molecular weight: 269.35
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 2.15
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Cc1ccnc2ccc(Cc3cnc(N)nc3N)cc12
- Properties:
- ChEMBL ID: CHEMBL59283
- Molecule type: Small molecule
- Molecular weight: 265.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.71
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human ERG channel at 30 uM incubated for 24 hrs in presence of [3H] Dofetilide by filter binding assay based scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)cn1
- Properties:
- ChEMBL ID: CHEMBL4444112
- Molecule type: Unknown
- Molecular weight: 465.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 130.05
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.56

## 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: COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL4443149
- Molecule type: Unknown
- Molecular weight: 414.9
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.95
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against influenza virus type A H3N2
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2CS[C@H](CO)[C@H]2F)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL224557
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.09
- LogP: -0.17
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.77

## 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: Nc1ncnc2c1ncn2[C@@H]1CS[C@H](CO)[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL224218
- Molecule type: Small molecule
- Molecular weight: 269.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.85
- LogP: 0.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)N/C=C/c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3621537
- Molecule type: Small molecule
- Molecular weight: 254.29
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 61.36
- LogP: 3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1310; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at CYP2D6
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL2057614
- Molecule type: Small molecule
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 1.01
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.67

## 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)c1n[nH]c2c1C[C@H]1C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2057618
- Molecule type: Small molecule
- Molecular weight: 164.16
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 0.77
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## 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: Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=COC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4531962
- Molecule type: Unknown
- Molecular weight: 292.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 2.41
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35.4; units nM; pChEMBL 7.45

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccccc1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4476481
- Molecule type: Unknown
- Molecular weight: 394.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 4.49
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human SW1990 cells assessed as cell growth inhibition incubated for 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: SW1990
- Target name: SW1990
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1CC(=O)Nc2c(O)c3cc4c2[C@H](/C=C/C=C\C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CC3)[C@H]1O4
- Properties:
- ChEMBL ID: CHEMBL5283505
- Molecular weight: 636.79
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 143.42
- LogP: 4.98
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CO[C@@H]1CC(=O)Nc2c(O)c3cc4c2[C@@H](/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CC3)[C@H]1O4
- Properties:
- ChEMBL ID: CHEMBL5279546
- Molecular weight: 636.79
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 143.42
- LogP: 4.98
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPK pathway in mouse 3T3-L1 cells assessed as increase in oxygen consumption at 1 uM after 5 to 10 mins by XF-96 cell analyzer method
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNc1nc(-c2[nH]c3ccccc3c2C=O)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3736144
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.91
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.38

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(-c3nc(NCCCCN4CCCC4)c4ccccc4n3)c(C=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4756544
- Molecule type: Unknown
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 4.89
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat intestinal maltase
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL3558535
- Molecule type: Small molecule
- Molecular weight: 255.31
- Heavy atoms: 16
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 121.38
- LogP: -3.58
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 1
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccccc1CO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL5208305
- Molecular weight: 390.43
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 153.52
- LogP: -1.45
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.62
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Neurospora crassa
- Target type: ORGANISM
- Target organism: Neurospora crassa

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL258392
- Preferred name: PHYTOLACCOSIDE B
- Molecule type: Small molecule
- Molecular weight: 664.83
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 183.21
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.14

## 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: CC(=O)O[C@H]1[C@H](n2cc(Br)c(=O)[nH]c2=O)OC[C@@]12COC(=O)O2
- Properties:
- ChEMBL ID: CHEMBL3249832
- Molecule type: Small molecule
- Molecular weight: 391.13
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 125.92
- LogP: -0.33
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: CC50
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human T cell line CEM-SS
- Assay organism: Homo sapiens
- Assay cell type: CEM-SS
- Target name: CEM-SS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1cc(Br)ccc1O
- Properties:
- ChEMBL ID: CHEMBL196822
- Molecule type: Small molecule
- Molecular weight: 495.4
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.51
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.22

## 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 CC50; comment Toxic

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1cc(Br)ccc1O)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL373258
- Molecule type: Small molecule
- Molecular weight: 490.36
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.79
- LogP: 4.63
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against docetaxel-resistant human MDA-MB-231-DTR cells xenografted in BALB/c mouse assessed as tumor growth inhibition at 5 mg/kg, ip daily for 12 days
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## 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: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL92
- Preferred name: DOCETAXEL ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 807.89
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 224.45
- LogP: 3.26
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified recombinant human HDAC3 assessed as inhibition constant using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence microplate reader
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccco3)(C2)C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5614084
- Molecular weight: 636.11
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.72
- LogP: 3.23
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 384; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C3CCCCC3)(C2)C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5612762
- Molecular weight: 652.19
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.58
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability after 48 hrs
- 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: CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)[C@@H]1[C@H](OC(C)=O)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4758852
- Molecule type: Unknown
- Molecular weight: 470.43
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 115.82
- LogP: 2.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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: CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@H]1COC(O)[C@@H]1[C@@H](OC(C)=O)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4786670
- Molecule type: Unknown
- Molecular weight: 472.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 118.98
- LogP: 2.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
- Assay organism: Homo sapiens
- Target name: Interleukin-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)NCCO)c1ccccc1Nc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL552258
- Molecule type: Small molecule
- Molecular weight: 353.25
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccccc1Oc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL30038
- Molecule type: Small molecule
- Molecular weight: 262.69
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.3