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: Molluscicidal activity against Biomphalaria alexandrina at 1 ppm after 24 hrs
- Assay organism: Biomphalaria alexandrina
- Target name: Biomphalaria alexandrina
- Target type: ORGANISM
- Target organism: Biomphalaria alexandrina

## Reference Molecule A
- Canonical SMILES: S=C1N=C(c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC(c2cc3ccccc3o2)N1
- Properties:
- ChEMBL ID: CHEMBL1276723
- Molecule type: Small molecule
- Molecular weight: 488.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.49
- LogP: 6.84
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.28

## 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: Cc1cn2c(nc1=O)S/C(=C\c1cn(-c3ccccc3)nc1-c1cc3ccccc3o1)C(c1cc3ccccc3o1)=N2
- Properties:
- ChEMBL ID: CHEMBL1275950
- Molecule type: Small molecule
- Molecular weight: 567.63
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.35
- LogP: 7.3
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C)cc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2047827
- Molecule type: Small molecule
- Molecular weight: 351.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.75
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3320; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2047838
- Molecule type: Small molecule
- Molecular weight: 379.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.82
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 MDR/G harboring protease L10I, V11I, T12E, I15V, L19I, R41K, M46L, L63P, A71T, V82A, and L90M mutant infected in PHA-PBM cells assessed as inhibition of p24 Gag protein production
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@@H]1CO[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1958482
- Molecule type: Small molecule
- Molecular weight: 633.76
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 152.73
- LogP: 2.94
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC6 in human MDA-MB-231 cells assessed as increase in acetylated alpha tubulin level at 1 uM after 3 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL1828920
- Molecule type: Small molecule
- Molecular weight: 582.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 146.3
- LogP: 3.44
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.23

## 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@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4089134
- Molecule type: Small molecule
- Molecular weight: 595.74
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 140.31
- LogP: 3.5
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK MEL28 cells after 24 hrs by [3H]thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-28
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C
- Properties:
- ChEMBL ID: CHEMBL365306
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL338474
- Preferred name: HELENALIN
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.25
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2ccc(NC(=O)CCCCNP(=O)(OC(C)C)OC(C)C)cc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL459547
- Molecule type: Small molecule
- Molecular weight: 518.59
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.12
- LogP: 6.53
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## 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 5620; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/c2ccc(NC(=O)CCCCCNP(=O)(OC(C)C)OC(C)C)cc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL457224
- Molecule type: Small molecule
- Molecular weight: 532.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.12
- LogP: 6.92
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human AsPC1 cells after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4066728
- Molecule type: Small molecule
- Molecular weight: 539.02
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.34
- LogP: 4.79
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3490; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c(C)c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4095740
- Molecule type: Small molecule
- Molecular weight: 553.04
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.34
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound along with 10 uM of erythro-9-(2-hydroxy-3-nonyl)adenine (EHNA) was tested against mouse lymphoma T-cells
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]nc12
- Properties:
- ChEMBL ID: CHEMBL471524
- Preferred name: FORMYCIN
- Molecule type: Small molecule
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 150.4
- LogP: -1.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL449329
- Preferred name: DEOXYADENOSINE
- Molecule type: Small molecule
- Molecular weight: 251.25
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.95
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in genetic transformation in tobacco leaf explant co-cultured with Agrobacterium tumefaciens A348 assessed as buds formation at 100 uM after 4 weeks
- Assay organism: Nicotiana tabacum
- Assay tissue: Leaf
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL479525
- Molecule type: Small molecule
- Molecular weight: 384.38
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.91
- LogP: -0.52
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## 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(C(C)=O)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL224146
- Preferred name: ACETOSYRINGONE
- Molecule type: Small molecule
- Molecular weight: 196.2
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 1.61
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in serum ALT level in DIO mouse at 30 nmol/kg, sc treated twice a day measured after 21 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4297630
- Preferred name: COTADUTIDE
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 3728.09
- Heavy atoms: 264
- Hydrogen bond donors: 56
- Hydrogen bond acceptors: 51
- TPSA: 1579.49
- LogP: -13.06
- Rotatable bonds: 130
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## 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: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5573719
- Molecular weight: 4607.15
- Heavy atoms: 325
- Hydrogen bond donors: 66
- Hydrogen bond acceptors: 66
- TPSA: 1936.33
- LogP: -21.69
- Rotatable bonds: 154
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 assessed as reduction in parasite growth
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=C(CC1OC(C)=Cn2c3ccccc3c3cc(C(=O)OC)nc1c32)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL5406938
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.65
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL58510
- Preferred name: CHLOROQUINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 515.87
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 183.68
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kc2beta
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL538346
- Molecule type: Small molecule
- Molecular weight: 384.82
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.51
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL98350
- Preferred name: LY-294002
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulator activity at human muscarinic M1 receptor up to 30 uM by calcium mobilization assay
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc(Cn3c4ccccc4c4nccnc43)c(F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL2313527
- Molecule type: Small molecule
- Molecular weight: 357.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.53
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## 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=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2C1(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2313502
- Molecule type: Small molecule
- Molecular weight: 391.32
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.22
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC80
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 43300 using Cyrene as solvent by broth microdilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1747
- Preferred name: TOBRAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 467.52
- Heavy atoms: 32
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 268.17
- LogP: -6.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## 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 MIC80; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4760775
- Molecule type: Unknown
- Molecular weight: 1301.58
- Heavy atoms: 90
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 20
- TPSA: 565.26
- LogP: -5.9
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0