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 MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5705844
- Molecular weight: 538.57
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.38
- LogP: 5.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.8; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5705830
- Molecular weight: 552.6
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.38
- LogP: 5.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Steroid 17-alpha-hydroxylase/17,20 lyase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C/C(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)=N\O
- Properties:
- ChEMBL ID: CHEMBL136097
- Molecule type: Small molecule
- Molecular weight: 357.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.73
- LogP: 4.55
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.45

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C(=N/O)[C@@]1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
- Properties:
- ChEMBL ID: CHEMBL135389
- Molecule type: Small molecule
- Molecular weight: 347.5
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.05
- LogP: 3.89
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified human plasma BuChE preincubated for 30 mins before DTNB substrate addition by spectrophotometric assay based Ellman's method
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Cc1ccccc1)N(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1784958
- Molecule type: Small molecule
- Molecular weight: 376.93
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.79
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## 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 24400; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: C[C@@H](c1cccc(OC(=O)N(C)[C@@H](C)Cc2ccccc2)c1)N(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL1784955
- Molecule type: Small molecule
- Molecular weight: 376.93
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.79
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in narG expression in Staphylococcus aureus ATCC 25923 at 0.5 times MIC by qRT-PCR analysis relative to control
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4551704
- Molecule type: Unknown
- Molecular weight: 516.76
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5.65
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.33

## 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: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL230006
- Preferred name: ENOXOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.41
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in New Zealand albino rabbit eye up to 300 ug administered as single topical dose measured up to 24 hrs post dose
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Eye
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21
- Properties:
- ChEMBL ID: CHEMBL4068692
- Molecule type: Small molecule
- Molecular weight: 575.71
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.35
- LogP: 6.46
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CCc1c(C)sc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1COc1ccc(C2CCN(C(=O)C3CC3)CC2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4091952
- Molecule type: Small molecule
- Molecular weight: 652.74
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.55
- LogP: 7.59
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## 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: Inhibitory activity against murine p38-alpha MAPK
- Assay organism: Mus musculus
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12
- Properties:
- ChEMBL ID: CHEMBL370156
- Molecule type: Small molecule
- Molecular weight: 435.43
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.95
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12
- Properties:
- ChEMBL ID: CHEMBL199699
- Molecule type: Small molecule
- Molecular weight: 434.45
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.74
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against human trypsin
- Assay organism: Homo sapiens
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nc2c(s1)CCC2
- Properties:
- ChEMBL ID: CHEMBL169291
- Molecule type: Small molecule
- Molecular weight: 579.73
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 161.58
- LogP: 1.4
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- 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; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Cn1c(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL168411
- Molecule type: Small molecule
- Molecular weight: 619.73
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 154.48
- LogP: 2.6
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
- Properties:
- ChEMBL ID: CHEMBL237119
- Molecule type: Small molecule
- Molecular weight: 401.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.64
- LogP: 2.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
- Properties:
- ChEMBL ID: CHEMBL237336
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: G-protein coupled receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2nc(NC(C)C)c(N3CCC(Oc4ccc(OC(F)F)cc4F)CC3)nc2cn1
- Properties:
- ChEMBL ID: CHEMBL4762968
- Molecule type: Unknown
- Molecular weight: 461.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 72.4
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39.9; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cc1cc2nc(N[C@H]3CCOC3)c(N3CCC(Oc4ccc(OC(F)F)cc4F)CC3)nc2cn1
- Properties:
- ChEMBL ID: CHEMBL4795661
- Molecule type: Unknown
- Molecular weight: 489.5
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 81.63
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells assessed as activation of caspase 8 on exposure to 2.5 J/cm'2 light for 2 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCOc1ccc(-c2c3nc(c(-c4ccc(OCCO)cc4)c4ccc([nH]4)c(-c4ccc(OCCO)cc4)c4nc(c(-c5ccc(OCCO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL448043
- Molecule type: Small molecule
- Molecular weight: 854.96
- Heavy atoms: 64
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 175.2
- LogP: 8.81
- Rotatable bonds: 16
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.15
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: OCCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(NCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL505658
- Molecule type: Small molecule
- Molecular weight: 1138.86
- Heavy atoms: 80
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 186.4
- LogP: 11.17
- Rotatable bonds: 16
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK-mediated c-Jun activation in TNFalpha-induced human SW1353 cells preincubated for 30 mins prior to TNFalpha treatment measured after 20 mins
- Assay organism: Homo sapiens
- Assay cell type: SW1353
- Target name: c-Jun N-terminal kinase, JNK
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2392832
- Molecule type: Small molecule
- Molecular weight: 470.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.24
- LogP: 2.54
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2392833
- Molecule type: Small molecule
- Molecular weight: 469.61
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.35
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biacore Assay: The test compounds were dissolved in 1% acetic acid and further complemented with an equal volume of DMSO. The resulting stock solutions were serially diluted in 0.5% acetic acid/50% DMSO. 1 μL aliquots of these solutions were placed into 384 well microplates (Greiner, black, transparent bottom), followed by 30 μL of diluted human citrated plasma (platelet-poor, final concentration: 5%; supplemented with fibrinogen, final concentration: 3 μM; dilution buffer: 20 mM HEPES, 150 mM NaCl, 0.01% Brij (pH 7)). The reactions were started by addition of 20 L of CaCl2 (final concentration: 10 mM), and tPA (tissue plasminogen activator, final concentration: 0.2 nM) in dilution buffer, followed by an additional volume of 20 μL dilution buffer for improved mixing. The reactions were incubated at 37° C. Clot formation and degradation was monitored spectrophotometrically by kinetic optical density measurements at 405 nm.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(C2CCNCC2)n2nc3c(Br)cncc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL6011509
- Molecular weight: 348.2
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.08
- LogP: 1.8
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89; comment 553817

## Query Molecule B
- Canonical SMILES: O=c1cc(C2CCNCC2)n2nc3cccc(-n4ccnn4)c3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5769722
- Molecular weight: 335.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.9
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human JAK2 V617F mutant expressed in COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL1642
- Preferred name: IMATINIB MESYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 589.72
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 140.65
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for rat adenosine A2A receptor by displacement of [3H]SCH-58261
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2n[nH]c(Cc3cccc(Br)c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL168892
- Molecule type: Small molecule
- Molecular weight: 344.21
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.8
- LogP: 3.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2nc(Cc3ccc(C)c(C)c3)n[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL165760
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.8
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GDP-loaded His-tagged KRAS G12C mutant (2 to 182 residues) (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange preincubated for 1 hr followed by SOS1 addition measured after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: GTPase KRas
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4860030
- Molecule type: Unknown
- Molecular weight: 615.11
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 134.03
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.77; units nM; pChEMBL 8.56

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4859820
- Molecule type: Unknown
- Molecular weight: 654.96
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121.14
- LogP: 6.27
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.76