jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged INSR (unknown origin) (1005 to 1310 residues) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Insulin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1694; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3360687
- Molecule type: Small molecule
- Molecular weight: 494.72
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.21
- LogP: 6.14
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20990; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL251308
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Transporter, Adenosine at 10 µM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_202000)
- Assay organism: Cavia porcellus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1610; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4098877
- Preferred name: MLi-2
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.16
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to guinea pig mu opioid receptor
- Assay organism: Cavia porcellus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL514693
- Molecule type: Small molecule
- Molecular weight: 428.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.72
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2510; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL567175
- Preferred name: NALTRINDOLE
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@@]41C[C@H](C)O[C@@]21C(C)=O
- Properties:
- ChEMBL ID: CHEMBL2011655
- Preferred name: PHAEOSPHAERIN B
- Molecule type: Small molecule
- Molecular weight: 546.53
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 137.82
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9540; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@H](OC)[C@]41C[C@H](C)O[C@@]2(C(C)=O)O1
- Properties:
- ChEMBL ID: CHEMBL2011658
- Preferred name: PHAEOSPHAERIN E
- Molecule type: Small molecule
- Molecular weight: 562.53
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 147.05
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism assessed as LSD1 (unknown origin)-mediated compound-FAD adduct formation after 22 hrs by MALDI-TOF mass spectrometric analysis
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNN)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4299324
- Molecule type: Unknown
- Molecular weight: 3617.22
- Heavy atoms: 255
- Hydrogen bond donors: 71
- Hydrogen bond acceptors: 52
- TPSA: 1832.93
- LogP: -25.65
- Rotatable bonds: 125
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@@H](CCCNN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4299278
- Molecule type: Unknown
- Molecular weight: 3762.38
- Heavy atoms: 265
- Hydrogen bond donors: 72
- Hydrogen bond acceptors: 55
- TPSA: 1880.49
- LogP: -26.5
- Rotatable bonds: 133
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using human liver microsomes
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1298
- Preferred name: NORVERAPAMIL
- Molecule type: Small molecule
- Molecular weight: 440.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.74
- LogP: 4.75
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2110; units nM; pChEMBL 5.68; comment Cytochrome P450 mechanistic inhibitor: PMID 14744949

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL197
- Preferred name: DEXVERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 2
- 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: 0.67

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR in human T24 cells assessed as reduction in STAT3 phosphorylation at 1 uM followed by PDT and measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C(C)OCc1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL1908962
- Molecule type: Small molecule
- Molecular weight: 782.72
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.96
- LogP: 9.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)sc5C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2205885
- Molecule type: Small molecule
- Molecular weight: 470.72
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.21
- LogP: 6.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9040; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]nc(C(=O)O)c5C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2205884
- Molecule type: Small molecule
- Molecular weight: 468.64
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.28
- LogP: 5.84
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against ATM-deficient human OVCAR-3 cells assessed as reduction in cell viability incubated for 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCO3)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5425498
- Molecular weight: 511.58
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.81
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 127; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5423608
- Molecular weight: 545.67
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.49
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug conversion in Wistar rat assessed as smooth increase in F-ara-A concentration in serum at 72 mg/kg, ig administered as single dose by HPLC analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3597227
- Molecule type: Small molecule
- Molecular weight: 882
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 230.5
- LogP: 4.53
- Rotatable bonds: 34
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3597225
- Molecule type: Small molecule
- Molecular weight: 882
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 230.5
- LogP: 4.53
- Rotatable bonds: 34
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780cis cells assessed as reduction in cell viability incubated for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780cis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4166831
- Molecule type: Small molecule
- Molecular weight: 680.28
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 149.17
- LogP: 5.69
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1230; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4ccccc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4159284
- Molecule type: Small molecule
- Molecular weight: 645.83
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 149.17
- LogP: 5.03
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-HEP1 cells assessed as reduction in cell viability incubated for 72 hr by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SK-HEP1
- Target name: SK-HEP1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)c(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)ccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL5076113
- Molecule type: Unknown
- Molecular weight: 535.37
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 158.3
- LogP: 0.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14700; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on rhodamine-123 efflux in wild type human K562 cells at 0.5 uM after 1 hr by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3612981
- Molecule type: Small molecule
- Molecular weight: 687.86
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.43
- LogP: 6.67
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- 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: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(F)cc3[N+](=O)[O-])cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3613021
- Molecule type: Small molecule
- Molecular weight: 598.63
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.04
- LogP: 5.86
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0