jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Resistance development in 20 day passaged Staphylococcus aureus assessed as ampicillin antibacterial activity
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL9
- Preferred name: NORFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## 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/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5568506
- Molecular weight: 588.55
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 191.22
- LogP: -0.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 infected in human erythrocytes assessed as reduction in [3H]hypoxanthine incorporation pretreated for 24 hrs followed by [3H]hypoxanthine addition and measured after 24 hrs by liquid scintillation counting method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CN1CC(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C)CC(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C)CC(=O)N[C@@H](CCC(=O)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4567257
- Molecule type: Unknown
- Molecular weight: 1033.29
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 185.53
- LogP: 6.15
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: C[C@@H](OC(C)(C)C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CN(C)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CN(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4457249
- Molecule type: Unknown
- Molecular weight: 1061.38
- Heavy atoms: 76
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 157.46
- LogP: 7.48
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PRMT5 using H4R3 S1ac and [3H]-SAM as substrate by AlphaLISA assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Br)cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1O
- Properties:
- ChEMBL ID: CHEMBL5266665
- Molecular weight: 404.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.89
- LogP: 4.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2=NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)cc1
- Properties:
- ChEMBL ID: CHEMBL5281105
- Molecular weight: 311.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.89
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NiCl2 stabilized Escherichia coli NCIM-2931 peptide deformylase using N-formyl-Met-Ala as substrate incubated for 30 mins by spectrophotometric method
- Assay organism: Escherichia coli
- Target name: Peptide deformylase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N#Cc1ccccc1-c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3814560
- Molecule type: Small molecule
- Molecular weight: 329.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.96
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: N#Cc1ccccc1-c1ccc(CNc2cnccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3814494
- Molecule type: Small molecule
- Molecular weight: 286.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1201092
- Preferred name: RIVASTIGMINE TARTRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 400.43
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.84
- LogP: 0.64
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62400; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL3416643
- Molecule type: Small molecule
- Molecular weight: 339.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by FLIPR calcium assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL3325703
- Molecule type: Small molecule
- Molecular weight: 282.39
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 3.9
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccccc2Cl)c2c1C(=O)CC(C)(C)C2
- Properties:
- ChEMBL ID: CHEMBL3325696
- Molecule type: Small molecule
- Molecular weight: 288.78
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 3.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)nc2ccsc12
- Properties:
- ChEMBL ID: CHEMBL4078474
- Molecule type: Small molecule
- Molecular weight: 530.1
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.07
- LogP: 7.37
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccsc12
- Properties:
- ChEMBL ID: CHEMBL4076005
- Molecule type: Small molecule
- Molecular weight: 530.1
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.07
- LogP: 7.37
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against CQ-resistant Plasmodium falciparum W2 infected in human erythrocytes after 96 hrs by SYBR Green1 dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4635120
- Molecule type: Unknown
- Molecular weight: 567.56
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.92
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33.39; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
- Properties:
- ChEMBL ID: CHEMBL3545367
- Preferred name: LEMBOREXANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 410.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.51; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1
- Properties:
- ChEMBL ID: CHEMBL2413522
- Molecule type: Small molecule
- Molecular weight: 436.33
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL1213457
- Molecule type: Small molecule
- Molecular weight: 357.32
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 151.48
- LogP: 1.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4526892
- Molecule type: Unknown
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 2.66
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL92050
- Molecule type: Small molecule
- Molecular weight: 384.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 6.67
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11.4; units nM; pChEMBL 7.94

## Query Molecule B
- Canonical SMILES: C/C(=C/C=C(F)/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
- Properties:
- ChEMBL ID: CHEMBL326673
- Molecule type: Small molecule
- Molecular weight: 438.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 7.21
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Cytoplasmic tyrosine-protein kinase BMX
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL554
- Preferred name: LAPATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.07
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.35
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL607707
- Preferred name: PELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.28
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Covalent inhibition of HSP72-NBD (unknown origin) after 2 hrs nucleotide-derived FP probe displacement based by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Heat shock-related 70 kDa protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4545529
- Molecule type: Unknown
- Molecular weight: 592.99
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 191.78
- LogP: 1.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4556409
- Molecule type: Unknown
- Molecular weight: 635.05
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 166.87
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
- Target name: Ribonucleoside-diphosphate reductase large subunit
- Target type: SINGLE PROTEIN
- Target organism: Herpes simplex virus (type 1 / strain 17)

## Reference Molecule A
- Canonical SMILES: CCC(CC)NC(=O)NCC(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL305067
- Molecule type: Small molecule
- Molecular weight: 584.67
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 223.34
- LogP: -0.45
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 670; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL305199
- Molecule type: Small molecule
- Molecular weight: 640.78
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 223.34
- LogP: 0.96
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum K1 at asexual stage assessed as parasite growth inhibition
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(Cn2cc(CNc3ccnc4cc(Cl)ccc34)nn2)N(C)C(=O)NC1c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5563204
- Molecular weight: 548
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.5
- LogP: 3.92
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 421.67; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.45