jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HBV genotype D hydrodynamically infected as pHBV1.3 mer plasmid carrying viral genome in C57BL/6 mouse assessed as reduction in serum viral DNA level at 0.1 to 0.5 mmol/kg/day, po via gavage administered as twice daily dosage and measured on day 2 post treatment by qRT-PCR analysis
- Assay organism: hepatitis B virus genotype D
- Target name: HBV genotype D
- Target type: ORGANISM
- Target organism: hepatitis B virus genotype D

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](N)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)[C@@H](N)C(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL4560617
- Molecule type: Unknown
- Molecular weight: 582
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 219.02
- LogP: 1.39
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## 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: CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1486
- Preferred name: TENOFOVIR DISOPROXIL FUMARATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 635.52
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 260.04
- LogP: 2.75
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA1535/pSK1002 after 4 hrs by SOS/umu test presence of rat S9 fraction
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(N3CCCCC3)c(N3CCCCC3)cc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL3753581
- Molecule type: Small molecule
- Molecular weight: 438.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.43
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.42

## 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: O=C(c1ccco1)c1c(C(F)(F)F)nc2cc(Cl)c(N3CCOCC3)cc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL3752598
- Molecule type: Small molecule
- Molecular weight: 427.77
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.51
- LogP: 3.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PARP1 (unknown origin) by colorimetric assay
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.59; units nM; pChEMBL 8.45

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4097093
- Molecule type: Small molecule
- Molecular weight: 515.55
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 118.63
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LIN28A (16 to 187 residues) (unknown origin) expressed in Escherichia coli BL21(DE3)/mouse let-7 interaction incubated for 15 mins in presence of Cy-3-fluorophore labeled RNA by electrophoretic mobility shift assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(C1=C(O)C(=O)N(c2cccc(-c3ccccc3)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5416795
- Molecular weight: 476.49
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.75
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: Nc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)c(C(=O)O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5283005
- Molecular weight: 430.42
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 141.16
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of PRKCI
- Assay organism: Homo sapiens
- Target name: Protein kinase C iota type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL561132
- Preferred name: MK-7246
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 416.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 79.61
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3589752
- Preferred name: IPP/CNRS-A017
- Molecule type: Small molecule
- Molecular weight: 403.4
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.17
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MBC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus fumigatus HIC 6094 assessed as growth inhibition at 37 degC for 48 hr
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C(C)C)C4c4ccc(F)cc4)N3c3ccc(C)cc3)c2)cc1C1SC2C(=NN(C(C)C)C2c2ccc(F)cc2)N1c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL2251671
- Molecule type: Small molecule
- Molecular weight: 935.22
- Heavy atoms: 67
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 56.14
- LogP: 12.99
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.12

## 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 MBC; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(Cc5ccccc5)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(Cc3ccccc3)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2251681
- Molecule type: Unknown
- Molecular weight: 1093.25
- Heavy atoms: 79
- Hydrogen bond acceptors: 14
- TPSA: 142.42
- LogP: 13.77
- Rotatable bonds: 16
- Ring count: 12
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in wild type C57BL/6 mouse assessed as effect on body weight at 20 mg/kg, po measured for 2 weeks
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(N)sc(C(=O)Nc2ccc(O)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5630832
- Molecular weight: 306.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## 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: COC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5630422
- Molecular weight: 308.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in immunodeficient BALB/c mouse assessed as change in ALT level at 20 mg/kg, ip for 14 days by biochemical analysis
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5422297
- Molecular weight: 381.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## 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: COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5415644
- Molecular weight: 426.24
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV1 KOS infected in HEL cells assessed as inhibition of virus-induced cytopathic effect
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ftsZ in Bacillus subtilis assessed as increase in enzyme polymerization kinetics at 5 ug/ml measured for 30 mins by microtiter plate-based light scattering assay
- Assay organism: Bacillus subtilis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1
- Properties:
- ChEMBL ID: CHEMBL4289580
- Molecule type: Small molecule
- Molecular weight: 386.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.35
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## 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: CCCCc1ccc(C2=NO[C@H](COc3ccc(F)c(C(N)=O)c3F)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4743622
- Molecule type: Unknown
- Molecular weight: 388.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.91
- LogP: 3.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Wistar albino rat assessed as general listlessness up to 150 mg/kg administered qd for 5 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC/C(=N\c1ccc2c(c1)C(=O)c1ccc(/N=C(\CC)N(C)C)cc1C2=O)N(C)C
- Properties:
- ChEMBL ID: CHEMBL3249778
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.34
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.48

## 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: CN/C(C)=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\C)NC)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3249786
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.92
- LogP: 3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Metabotropic glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)O)cc1OC[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL4855540
- Molecule type: Unknown
- Molecular weight: 444.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.29
- LogP: 5.12
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## 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: CNC(=O)c1cc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4853748
- Molecule type: Unknown
- Molecular weight: 445.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 5.06
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in cell growth medium up to 200 uM after 24 hrs by upright light microscopy
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cn1cc(CN2C[C@H](OCc3cccnc3)CN(Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cn1
- Properties:
- ChEMBL ID: CHEMBL3589516
- Molecule type: Small molecule
- Molecular weight: 487.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.72
- LogP: 2.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(C1CCCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL3589519
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 2.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability at 8.7 uM after 24 hrs in presence of 10 uM Na+/H+ exchange inhibitor, amiloride 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: CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3onc(C)c3C(=O)C12C
- Properties:
- ChEMBL ID: CHEMBL3247245
- Molecule type: Small molecule
- Molecular weight: 341.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.86
- LogP: 2.79
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.77

## 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: CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3onc(C)c3C(=O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4448034
- Molecule type: Unknown
- Molecular weight: 341.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.86
- LogP: 2.79
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania donovani promastigotes assessed as reduction in parasite viability in presence of 25 uM iron chelator desferrioxamine measured after 24 hrs by microplate alamar blue assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CCCCC1(CCCC)CO[C@@](C)(OC)[C@@H](CNCCCn2ccnc2)C1
- Properties:
- ChEMBL ID: CHEMBL4741687
- Molecule type: Unknown
- Molecular weight: 379.59
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.31
- LogP: 4.63
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CCCCC1(CCCC)C[C@H](CNCCCn2ccnc2)[C@](C)(OC)OO1
- Properties:
- ChEMBL ID: CHEMBL4796599
- Molecule type: Unknown
- Molecular weight: 381.56
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.54
- LogP: 4.31
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.05