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: Inhibition of IKKbeta (unknown origin)
- Assay organism: Homo sapiens
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1nc2cc(Br)ccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4648204
- Molecule type: Unknown
- Molecular weight: 504.77
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.61
- LogP: 6.38
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## 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 1640; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)c(F)c2)c2cc(F)ccc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4649562
- Molecule type: Unknown
- Molecular weight: 481.38
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.61
- LogP: 5.66
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in human HepG2 cells at 10 uM incubated for 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCCCC1CCN1c2ccc(Br)cc2Sc2cc(Br)ccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL4791959
- Molecule type: Unknown
- Molecular weight: 518.75
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 7.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## 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: CN1CCCCC1CCN1c2ccc(Br)cc2[Se]c2cc(Br)ccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL4778666
- Molecule type: Unknown
- Molecular weight: 565.64
- Heavy atoms: 26
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 4.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bordetella bronchiseptica ATCC 4617 at 400 ug/disc after 18 hrs by disc diffusion method
- Assay organism: Bordetella bronchiseptica
- Target name: Bordetella bronchiseptica
- Target type: ORGANISM
- Target organism: Bordetella bronchiseptica

## Reference Molecule A
- Canonical SMILES: S=C(Nc1ccccc1)Nc1nc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL2063513
- Molecule type: Small molecule
- Molecular weight: 219.27
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 65.63
- LogP: 1.61
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=S)Nc2nc[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2063516
- Molecule type: Small molecule
- Molecular weight: 233.3
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 65.63
- LogP: 1.92
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O)c1cnccn1
- Properties:
- ChEMBL ID: CHEMBL4086018
- Molecule type: Small molecule
- Molecular weight: 515.38
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 144.75
- LogP: 0.55
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PANC-1 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)C2=CN1Cc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5182429
- Molecular weight: 505.96
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 6.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.44; units nM; pChEMBL 8.84

## Query Molecule B
- Canonical SMILES: CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)C2=CN1Cc1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5180078
- Molecular weight: 521.96
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 6.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as increase in ratio of sub-G0 to G1 phase at 5 uM after 48 to 72 hrs by propidium iodide staining based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL374975
- Preferred name: FUSIDIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 516.72
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.06
- LogP: 5.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.25

## 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@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)CCN)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4537608
- Molecule type: Unknown
- Molecular weight: 677.92
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.15
- LogP: 7.22
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.12

## 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 p38alpha
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1noc(-c2ccc(F)cc2)c1-c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL375428
- Molecule type: Small molecule
- Molecular weight: 282.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.92
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CC#Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccncc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL398264
- Molecule type: Small molecule
- Molecular weight: 354.38
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 4.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux up to 10 uM measured every second for 5 mins by Fluo-4 dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC[C@H]2C[C@@H]2c2cc(F)ccc2OC)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4078425
- Molecule type: Small molecule
- Molecular weight: 351.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.81

## 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: COc1ccc(CNC[C@@H]2C[C@H]2c2cc(F)ccc2OC)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4094946
- Molecule type: Small molecule
- Molecular weight: 351.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
- Assay organism: Homo sapiens
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CCSc1nc(-c2ccccc2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1388463
- Molecule type: Small molecule
- Molecular weight: 277.35
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.57
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## 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; relation >; value 49776; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1584180
- Molecule type: Small molecule
- Molecular weight: 483.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.3
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## 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: CHEMBL1294
- Preferred name: QUINIDINE
- 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 = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc2ncncc2cc1OCc1cccc(Cl)c1)Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3634101
- Molecule type: Small molecule
- Molecular weight: 454.92
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.14
- LogP: 6.66
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MET (unknown origin) by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor 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 = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1
- Properties:
- ChEMBL ID: CHEMBL4537541
- Molecule type: Unknown
- Molecular weight: 550.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 109.57
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WI38 cells assessed as reduction in cell viability incubated for 72 hrs by CT-Glo cytotoxicity assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL1186087
- Molecule type: Small molecule
- Molecular weight: 310.22
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: 1.46
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.54
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56300; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1413199
- Preferred name: DIPHENADIONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 340.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HL60 cells assessed as accumulation at G2/M phase at 25 uM incubated for 24 hrs by flow cytometry (Rvb = 19.62 +/- 0.96%)
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCCCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171694
- Molecule type: Small molecule
- Molecular weight: 496.49
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## 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: CCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171692
- Molecule type: Small molecule
- Molecular weight: 440.38
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans CIP 118079 after 24 hrs by liquid-phase turbidimetric system
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
- Properties:
- ChEMBL ID: CHEMBL456787
- Preferred name: BENGAMIDE L
- Molecule type: Small molecule
- Molecular weight: 598.82
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 154.42
- LogP: 3.55
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.08

## 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: CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
- Properties:
- ChEMBL ID: CHEMBL376628
- Preferred name: BENGAMIDE E
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 128.12
- LogP: -0.92
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at recombinant human P2RY4 expressed in AD293 cells assessed as increase in intracellular calcium levels by Fluo-4/AM dye-based spectrofluorometer
- Assay organism: Homo sapiens
- Target name: P2Y purinoceptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=S)(S)OP(=O)(O)OP(=O)(O)OP(=S)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4206625
- Molecule type: Small molecule
- Molecular weight: 854.58
- Heavy atoms: 49
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 19
- TPSA: 329.85
- LogP: -2.08
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.07

## 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=c1ccn([C@@H]2O[C@H](COP(=S)(S)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4213959
- Molecule type: Small molecule
- Molecular weight: 514.3
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 217.84
- LogP: -1.34
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0