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: Cytotoxicity against human HuCCa1 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HuCC-A1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2430510
- Molecule type: Small molecule
- Molecular weight: 462.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.18
- LogP: 3.18
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87890; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2430505
- Molecule type: Small molecule
- Molecular weight: 404.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.88
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse ScN2a cells at 100 uM
- Assay organism: Mus musculus
- Assay cell type: ScN2a
- Target name: ScN2a
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL310555
- Preferred name: OXYQUINOLINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 145.16
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 1.94
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: c1ccc(-c2cccc(-c3ccccn3)n2)nc1
- Properties:
- ChEMBL ID: CHEMBL89445
- Preferred name: TERPYRIDINE
- Molecule type: Small molecule
- Molecular weight: 233.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.67
- LogP: 3.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ocnc2-c2cc(OC)c(OC)c(OC)c2)ccc1SC
- Properties:
- ChEMBL ID: CHEMBL4169370
- Molecule type: Small molecule
- Molecular weight: 387.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.95
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1480; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C\c2ccccc2SC)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4162502
- Molecule type: Small molecule
- Molecular weight: 316.42
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 27.69
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
- Assay organism: Homo sapiens
- Target name: D(1B) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1940420
- Molecule type: Small molecule
- Molecular weight: 315.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 28.6
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2392; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Fc1ccc(OCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1940406
- Molecule type: Small molecule
- Molecular weight: 347.86
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant GST-AURKA (residues Ser123 to Ser401) (unknown origin) expressed in Sf9 insect cells using tetra(-LRRASLG) peptide as substrate incubated for 90 mins by ATP Kinase Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
- Properties:
- ChEMBL ID: CHEMBL4861838
- Molecule type: Unknown
- Molecular weight: 454.94
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.06
- LogP: 5.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
- Properties:
- ChEMBL ID: CHEMBL4864729
- Molecule type: Unknown
- Molecular weight: 526.07
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 104.3
- LogP: 5.37
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC-3 cells assessed as inhibition of cell growth incubated for 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CNC(=O)c2ccc3cccc(OCc4ccc(F)cc4)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5280863
- Molecular weight: 445.45
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.55
- LogP: 4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5660; units nM; pChEMBL 5.25

## 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: 0.17

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE10A1
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1
- Properties:
- ChEMBL ID: CHEMBL549560
- Molecule type: Small molecule
- Molecular weight: 448.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.23
- LogP: 3.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 388; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1
- Properties:
- ChEMBL ID: CHEMBL252387
- Molecule type: Small molecule
- Molecular weight: 412.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 79.99
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of HDAC in human A549 cells xenografted in BALB/c nude mouse assessed as reduction in acetyl-H3 level at 50 mg/kg, ip administered once daily for 18 days
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5433552
- Molecular weight: 570.72
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 154.57
- LogP: 5.18
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.1

## 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: Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)c(F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5395502
- Molecular weight: 588.71
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 154.57
- LogP: 5.32
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus A/WSN/33(H1N1) infected in A549 cells assessed as reduction in cell cytopathic effect incubated with cells for 2 hrs prior to viral infection followed by MDCK cells addition at 24 hrs pi and measured after 72 hrs by Reed-Muench method
- Assay organism: Influenza A virus
- Assay cell type: A549
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
- Properties:
- ChEMBL ID: CHEMBL3318007
- Preferred name: PIMODIVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 399.4
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.79
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CC(C)(C)N(CC(=O)O)Nc1nc(-c2c[nH]c3ncccc23)ncc1F
- Properties:
- ChEMBL ID: CHEMBL5429336
- Molecular weight: 358.38
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.03
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of calf heart Na+-K+ dependent ATPase after 10 to 20 mins
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL222863
- Preferred name: OUABAIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 584.66
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 206.6
- LogP: -1.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: N=C(NCCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL3247215
- Molecule type: Small molecule
- Molecular weight: 304.61
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 51.67
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Kinase Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC(C)CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL3936402
- Molecule type: Small molecule
- Molecular weight: 405.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 110.01
- LogP: 2.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15; comment 848000

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cnn(C)c3)cccc2cn1
- Properties:
- ChEMBL ID: CHEMBL3921284
- Molecule type: Small molecule
- Molecular weight: 443.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.51
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK1A expressed in human U2OS cells assessed as reduction in autophosphorylation at S520 residue incubated for 5 hrs
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)n3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5073598
- Molecule type: Unknown
- Molecular weight: 367.36
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.4
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

## 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 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccc3c(c2)OCO3)c2c(-c3ccnc(N)c3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5078833
- Molecule type: Unknown
- Molecular weight: 345.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.94
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cnc3ccccn3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3979612
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.37
- LogP: 2.67
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(Cl)cc2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL3893097
- Molecule type: Small molecule
- Molecular weight: 256.69
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.37
- LogP: 3.01
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity in human RBC assessed as hemolysis at 1000 ug/ml after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCC[C@H](NC(=O)C(CN)(CCC1CCCCC1)CCC1CCCCC1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL567900
- Molecule type: Small molecule
- Molecular weight: 478.73
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 160.11
- LogP: 3.28
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.12

## 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: Cc1ccc(CC(CN)(Cc2ccc(C)cc2)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL585887
- Molecule type: Small molecule
- Molecular weight: 466.63
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 160.11
- LogP: 1.66
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium cynomolgi infected in rhesus monkey at 10 mg/kg
- Assay organism: Plasmodium cynomolgi
- Target name: Plasmodium cynomolgi
- Target type: ORGANISM
- Target organism: Plasmodium cynomolgi

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1Sc1ccc2ccccc2c1.O
- Properties:
- ChEMBL ID: CHEMBL3245218
- Molecule type: Small molecule
- Molecular weight: 435.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.67
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## 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: COc1cc(NC(C)CCCN)c2ncccc2c1Sc1ccc(Cl)cc1.O
- Properties:
- ChEMBL ID: CHEMBL3245214
- Molecule type: Small molecule
- Molecular weight: 419.98
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.67
- LogP: 4.76
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1