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: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus system using FTS as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL3693786
- Preferred name: CITARINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.96
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL2364628
- Preferred name: RICOLINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IRAK1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3353219
- Molecule type: Small molecule
- Molecular weight: 400.87
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.78
- LogP: 2.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCN)nc12
- Properties:
- ChEMBL ID: CHEMBL3353220
- Molecule type: Small molecule
- Molecular weight: 408.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.26
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cardiotrophin-like cytokine factor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL595
- Preferred name: PIOGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## 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: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human A549 cells at 30 uM after 7 to 24 hrs under normoxic condition by ICP-MS analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC1CC(C)OB([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)O1
- Properties:
- ChEMBL ID: CHEMBL4277429
- Molecule type: Small molecule
- Molecular weight: 260.1
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: -0.83
- Rotatable bonds: 2
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: OC[C@H]1OC[C@H](B(O)O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4291474
- Molecule type: Small molecule
- Molecular weight: 191.98
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: -3.06
- Rotatable bonds: 2
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LSD1 in human NB4 cells assessed as induction of Gfi-1b expression at IC50 after 24 hrs by qRT-PCR analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: NB-4
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3416425
- Molecule type: Small molecule
- Molecular weight: 288.78
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.91

## 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: Cl.N[C@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3416432
- Molecule type: Small molecule
- Molecular weight: 288.78
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of classical pathway of the complement system
- Assay organism: Homo sapiens
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CO[C@H]1O[C@@H](C(O)CO)/C(=C/c2ccc(CO)o2)C1=O
- Properties:
- ChEMBL ID: CHEMBL207707
- Preferred name: PHELLINUSFURAN A
- Molecule type: Small molecule
- Molecular weight: 284.26
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: -0.55
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33600; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: CO[C@H]1O[C@H](C(O)CO)/C(=C/c2ccc(CO)o2)C1=O
- Properties:
- ChEMBL ID: CHEMBL207552
- Preferred name: PHELLINUSFURAN B
- Molecule type: Small molecule
- Molecular weight: 284.26
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: -0.55
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IA
- Label type: binary
- Binary semantics: activity
- Assay description: Compound tested for cytotoxicity against human cancer cell line (HT-29 colon); Inactive
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCn1c(CCl)nc2c(OC)c3c(=O)n(CCCOC)c(CCl)nc3c(OC)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL151004
- Molecule type: Small molecule
- Molecular weight: 513.42
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 97.47
- LogP: 3.83
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.21

## 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 IA; comment Not Active

## Query Molecule B
- Canonical SMILES: COCCn1c(CCl)nc2c(OC)c3c(=O)n(CCOC)c(CCl)nc3c(OC)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL153805
- Molecule type: Small molecule
- Molecular weight: 487.34
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 106.7
- LogP: 1.89
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Agrobacterium sp. beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substrate addition measured up to 10 mins
- Assay organism: Agrobacterium sp.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3770764
- Molecule type: Small molecule
- Molecular weight: 191.23
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.33
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
- Properties:
- ChEMBL ID: CHEMBL3771185
- Molecule type: Small molecule
- Molecular weight: 451.59
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 122.13
- LogP: 0.66
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs 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: C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3109455
- Molecule type: Small molecule
- Molecular weight: 460.74
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)C[C@H](O)C(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3109469
- Molecule type: Small molecule
- Molecular weight: 430.63
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 5.31
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HPK1 in human Jurkat T cells assessed as increase in anti-human CD3 stimulated IL-2 secretion preincubated for 10 mins followed by anti-human CD3 stimulation and measured after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Jurkat T
- Target name: Mitogen-activated protein kinase kinase kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CN(C)CC2
- Properties:
- ChEMBL ID: CHEMBL5419358
- Molecular weight: 584.71
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 128.37
- LogP: 4.75
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1190; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CN1CCc2cc(Cl)c(Nc3nc(Nc4ccccc4S(=O)(=O)N(C)C)c4c(-c5cccnc5)c[nH]c4n3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL5395728
- Molecular weight: 589.13
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 119.14
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells after 36 hrs 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: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL70488
- Molecule type: Small molecule
- Molecular weight: 285.47
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2560; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3ncc[nH]3)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL4164326
- Molecule type: Small molecule
- Molecular weight: 363.55
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.04
- LogP: 5.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cc(-c3ccccc3)c3ncccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4172542
- Molecule type: Small molecule
- Molecular weight: 282.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 4.96
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11240; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c3ncccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4165426
- Molecule type: Small molecule
- Molecular weight: 418.34
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.25; units nM; pChEMBL 9.6

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
- Properties:
- ChEMBL ID: CHEMBL5287438
- Molecular weight: 437.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 5.93
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus circulans NRRLB-380 assessed as inhibition of bacterial growth incubated for overnight by disk diffusion method
- Assay organism: Niallia circulans
- Target name: Niallia circulans
- Target type: ORGANISM
- Target organism: Niallia circulans

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)/C(=C/c4ccc(O)cc4)NC3=O)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5289409
- Molecular weight: 496.49
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 194.67
- LogP: 1.28
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)/C(=C/c4ccccc4)NC3=O)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5277104
- Molecular weight: 480.49
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.44
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability 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: COc1ccc(C2CC(c3ccc(OCc4nnn[nH]4)c(OC)c3)=NO2)cc1
- Properties:
- ChEMBL ID: CHEMBL4782272
- Molecule type: Unknown
- Molecular weight: 381.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.74
- LogP: 2.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: COc1cc(C2=NNC(c3ccc(Cl)cc3)C2)ccc1OCc1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL4762159
- Molecule type: Unknown
- Molecular weight: 384.83
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.31
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.98