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 Raji cells assessed as reduction in cell viability measured after 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1C(=O)CC(c2ccccc2)Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5079142
- Molecule type: Unknown
- Molecular weight: 309.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 3.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74050; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1C(=O)CC(c2ccc(C#N)cc2)Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5092006
- Molecule type: Unknown
- Molecular weight: 334.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.17
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41510; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2c(Cc2ccccc2)nn1CC(=S)NNS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4471640
- Molecule type: Unknown
- Molecular weight: 464.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.09
- LogP: 2.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC10 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
- Properties:
- ChEMBL ID: CHEMBL5559821
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 2.29
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3621988
- Preferred name: TUCIDINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 390.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: KP-N-YN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
- Properties:
- ChEMBL ID: CHEMBL2041933
- Preferred name: AZD-7762
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 362.43
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 96.25
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 348.87; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
- Properties:
- ChEMBL ID: CHEMBL1091644
- Preferred name: LINSITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 421.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.33
- LogP: 4.82
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Calpain-2 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCC[C@@H](C=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1921824
- Molecule type: Protein
- Molecular weight: 519.6
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.67
- LogP: 1.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3710; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1921835
- Molecule type: Protein
- Molecular weight: 569.72
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.83
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: fMet-Leu-Phe receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267179
- Preferred name: N-FORMYLMETHIONYL-LEUCYLPHENYLALANINE
- Molecule type: Small molecule
- Molecular weight: 437.56
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.6
- LogP: 1.2
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: Cn1c(C(C)(C)C)c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL377226
- Molecule type: Small molecule
- Molecular weight: 398.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.06
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GHSR
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL393576
- Molecule type: Small molecule
- Molecular weight: 592.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.91
- LogP: 4.65
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.4

## 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 Ki; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL266647
- Molecule type: Small molecule
- Molecular weight: 561.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.89
- LogP: 5.68
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C(=O)C(F)(F)F)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5559302
- Molecular weight: 550.7
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 7.66
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c(C(F)(F)F)cc(=O)oc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL5564869
- Molecular weight: 574.72
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.51
- LogP: 8.41
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length human N-terminal poly-His tagged OGA expressed in baculovirus infected Sf9 cells using FD-GlcNAc as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Protein O-GlcNAcase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1
- Properties:
- ChEMBL ID: CHEMBL4765127
- Molecule type: Unknown
- Molecular weight: 440.54
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.56
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.59; units nM; pChEMBL 9.23

## Query Molecule B
- Canonical SMILES: CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)nc2C1
- Properties:
- ChEMBL ID: CHEMBL4753195
- Molecule type: Unknown
- Molecular weight: 441.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 71.45
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 9.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against promastigote form of Leishmania braziliensis MHOM/BR/1975/M2904 assessed as cytoplasmic alterations at IC25 concentration after 96 hrs by MET microscopic analysis
- Assay organism: Leishmania braziliensis
- Target name: Leishmania braziliensis
- Target type: ORGANISM
- Target organism: Leishmania braziliensis

## Reference Molecule A
- Canonical SMILES: Cl.c1cc2nc(c1)CNCCN(CCNCc1cccc3ccccc13)CCNC2
- Properties:
- ChEMBL ID: CHEMBL2335500
- Molecule type: Small molecule
- Molecular weight: 426.01
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 52.22
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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: Br.NCCCNCCN1CCNCc2cccc(n2)CNCC1
- Properties:
- ChEMBL ID: CHEMBL2335503
- Molecule type: Small molecule
- Molecular weight: 387.37
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 78.24
- LogP: 0.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PRL3 in human DLD1 cells assessed as increase in phospho-KRT8 level at 10 to 20 uM by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: Protein tyrosine phosphatase type IVA 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL207958
- Molecule type: Small molecule
- Molecular weight: 485.22
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 5.28
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.47

## 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: COc1ccccc1COc1ccccc1/C=C/C=C1\SC(=S)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2397162
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.56
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FP-Rh binding to APT-1/2 in mouse brain cytosolic fraction preincubated for 1 hr followed by FP-Rh addition and measured after 1 hr by SDS-PAGE analysis
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Acyl-protein thioesterase 1/2
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)CN(Cc1ccccc1)C(=O)C1CCN(C(=O)ON2C(=O)CCC2=O)CC1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4764154
- Molecule type: Unknown
- Molecular weight: 683.77
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 237.28
- LogP: 2.06
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.06

## 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: [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)ON3C(=O)CCC3=O)CC2)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4748942
- Molecule type: Unknown
- Molecular weight: 627.7
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 220.21
- LogP: 1.75
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on cell cycle progression in human HeLa cells assessed as changes in cell cycle stages at 50 to 100 uM incubated for 72 hrs by PI-staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5426408
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.85

## 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=C(O)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5437016
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against rat HSC-T6 cells after 48 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: HSC-T6
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL297453
- Preferred name: EPIGALOCATECHIN GALLATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 458.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 197.37
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1c(O)c(O)cc2ccc3cccc(O)c3c12
- Properties:
- ChEMBL ID: CHEMBL254188
- Preferred name: FIMBRIOL B
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 3.12
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to full length Influenza A virus PB2 cap-binding domain assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
- Assay organism: Influenza A virus
- Target name: Polymerase basic protein 2
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
- Properties:
- ChEMBL ID: CHEMBL5283800
- Molecular weight: 375.38
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.79
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC(C)(C)[C@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
- Properties:
- ChEMBL ID: CHEMBL5272653
- Molecular weight: 391.83
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.79
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.7