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: Inhibitory concentration towards recombinant human Protein-tyrosine phosphatase 1B was determined
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL103709
- Molecule type: Small molecule
- Molecular weight: 622.93
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 170.1
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.2

## 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: CS(=O)(=O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL320852
- Molecule type: Small molecule
- Molecular weight: 379.28
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 120.77
- LogP: 1.76
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability by MTT 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: CCN(CC)c1ccc(/C=C2\Oc3ccc(OC(C)=O)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1631005
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: C=CCOc1ccc2c(c1)O/C(=C\c1ccc(C(F)(F)F)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL326574
- Molecule type: Small molecule
- Molecular weight: 346.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL411234
- Molecule type: Small molecule
- Molecular weight: 411.89
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 4.7
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL409828
- Molecule type: Small molecule
- Molecular weight: 411.88
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 4.7
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(Cc1ccccc1)N=C=S
- Properties:
- ChEMBL ID: CHEMBL1814593
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.89
- LogP: 3.92
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21500; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: S=C=NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL55285
- Preferred name: BENZYL ISOTHIOCYANATE
- Molecule type: Small molecule
- Molecular weight: 149.22
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 2.29
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at human C5a1 receptor assessed as induction of beta-arrestin-2 recruitment by DiscoverX Path Hunter kit based assay
- Assay organism: Homo sapiens
- Target name: C5a anaphylatoxin chemotactic receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4550325
- Molecule type: Unknown
- Molecular weight: 898.12
- Heavy atoms: 64
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 9
- TPSA: 351.49
- LogP: 0.39
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.03

## 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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4518532
- Molecule type: Unknown
- Molecular weight: 1119.25
- Heavy atoms: 81
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 13
- TPSA: 440.94
- LogP: -0.9
- Rotatable bonds: 29
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhibition measured for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5435072
- Molecular weight: 733.61
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 168.8
- LogP: 4.28
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24690; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(OCCNC(=O)c4nn(Cc5ccc(Cl)cc5Cl)c5ccccc45)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5432376
- Molecular weight: 620.45
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.7
- LogP: 3.6
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
- Assay organism: Drosophila melanogaster
- Target name: Muscarinic acetylcholine receptor DM1
- Target type: SINGLE PROTEIN
- Target organism: Drosophila melanogaster

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL516476
- Preferred name: METHYLATROPINE NITRATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 366.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.73
- LogP: 1.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O
- Properties:
- ChEMBL ID: CHEMBL2251240
- Preferred name: SCOPOLAMINE HYDROBROMIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 438.32
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 156.8
- LogP: -0.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +:inactive
- Assay organism: Homo sapiens
- Assay tissue: Prostate gland
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2c(Cl)ccc3oc(Br)c(c23)C1
- Properties:
- ChEMBL ID: CHEMBL123138
- Molecule type: Small molecule
- Molecular weight: 300.58
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.38
- LogP: 3.84
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## 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 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL19476
- Preferred name: L-765314
- Molecule type: Small molecule
- Molecular weight: 522.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.14
- LogP: 2.97
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
- Assay organism: Rattus norvegicus
- Target name: Norepinephrine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccccc1Sc1ccc(Br)cc1N
- Properties:
- ChEMBL ID: CHEMBL22216
- Molecule type: Small molecule
- Molecular weight: 337.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.26
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 107; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CNCc1ccccc1Sc1ccc(I)cc1CO
- Properties:
- ChEMBL ID: CHEMBL429065
- Molecule type: Small molecule
- Molecular weight: 385.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 32.26
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C(C)(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL4518466
- Molecule type: Unknown
- Molecular weight: 608.67
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.24
- LogP: 6.17
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43.7; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4436132
- Molecule type: Unknown
- Molecular weight: 606.65
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.24
- LogP: 5.93
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Pseudomonas aeruginosa PAO1 ATCC 47085 in stationary-phase assessed as reduction in bacterial burden at 4 times MIC99 after 4 hrs by time-kill assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## 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](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1446
- Preferred name: KANAMYCIN SULFATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 582.58
- Heavy atoms: 38
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 357.21
- LogP: -7.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.13

## 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: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1078033
- Molecule type: Small molecule
- Molecular weight: 372.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: -2.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.44
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOc2c(F)cccc21
- Properties:
- ChEMBL ID: CHEMBL2000393
- Molecule type: Small molecule
- Molecular weight: 420.38
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.62
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## 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 251.19; units nM; pChEMBL 6.6; comment active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL1988163
- Molecule type: Small molecule
- Molecular weight: 365.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.9
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
- Properties:
- ChEMBL ID: CHEMBL3612500
- Molecule type: Small molecule
- Molecular weight: 441.92
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 114.07
- LogP: 1.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9430; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)nc12
- Properties:
- ChEMBL ID: CHEMBL3612507
- Molecule type: Small molecule
- Molecular weight: 399.39
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 146.86
- LogP: 1.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV2 assessed as inhibition of viral replication treated at time points after viral entry into host cells
- Assay organism: Human immunodeficiency virus 2
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL556699
- Molecule type: Small molecule
- Molecular weight: 370.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 4.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.83

## 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: CCc1c(Oc2cc(C)cc(C)c2)n(CCC2C=CCC2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL558116
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SGC7901 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1
- Properties:
- ChEMBL ID: CHEMBL2420027
- Preferred name: ANAGALLIGENONE-3-O-[BETA-D-XYLOPYRANOSYL(1->2)-BETA-D-GLUCOPYRANOSYL(1->4)-ALPHA-L-ARABINOPYRANOSIDE]
- Molecule type: Small molecule
- Molecular weight: 899.08
- Heavy atoms: 63
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 17
- TPSA: 263.75
- LogP: 0.28
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9240; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@]13CO[C@@]21CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL2420029
- Molecule type: Unknown
- Molecular weight: 1121.27
- Heavy atoms: 78
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 24
- TPSA: 372.36
- LogP: -2.56
- Rotatable bonds: 12
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.38