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 MDA-MB-235 cells assessed as inhibition of cell viability incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H](O)[C@@H]1OC
- Properties:
- ChEMBL ID: CHEMBL449686
- Preferred name: STREBLOSIDE
- Molecule type: Small molecule
- Molecular weight: 578.7
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 140.98
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CO[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4073120
- Molecule type: Small molecule
- Molecular weight: 550.69
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.91
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Mahlavu cells assessed as PARP cleavage after 24 to 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Mahlavu
- Target name: Mahlavu
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3754804
- Molecule type: Small molecule
- Molecular weight: 406.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.3
- LogP: 5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## 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: Cc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3754438
- Molecule type: Small molecule
- Molecular weight: 390.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.07
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against hAR androgen receptor expressed in COS cells
- Assay organism: Homo sapiens
- Assay cell type: COS
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2cc3c(cc2[C@H]2CCCC(C)(C)[C@H]21)c(C(F)(F)F)cc(=O)n3C
- Properties:
- ChEMBL ID: CHEMBL163142
- Molecule type: Small molecule
- Molecular weight: 364.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 4.67
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 59; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@@H]2c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL162368
- Molecule type: Small molecule
- Molecular weight: 336.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 5.05
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in mouse plasma at 1 uM measured upto 1440 min by UHPLC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1COC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL5407380
- Molecular weight: 1206.37
- Heavy atoms: 87
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 16
- TPSA: 342.83
- LogP: 0.12
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL5410782
- Molecular weight: 1219.37
- Heavy atoms: 88
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 362.7
- LogP: -0.79
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: Hemoglobin subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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 Potency; relation =; value 12589.3; units nM; pChEMBL 4.9; comment Inconclusive

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
- Properties:
- ChEMBL ID: CHEMBL1607
- Preferred name: TOPOTECAN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 457.91
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.89
- LogP: 2.27
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 8 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL104
- Preferred name: CLOTRIMAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 344.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7410; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Protection against cytokine-induced cell death in rat INS-1E cells assessed as caspase 3/7 activity
- Assay organism: Rattus norvegicus
- Assay cell type: INS-1E
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CNc1nc(NCc2ccc(NC(C)=O)cc2F)cc(-c2ccccn2)n1
- Properties:
- ChEMBL ID: CHEMBL3342379
- Molecule type: Small molecule
- Molecular weight: 366.4
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.83
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.62

## 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 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccccn2)n1
- Properties:
- ChEMBL ID: CHEMBL3342376
- Molecule type: Small molecule
- Molecular weight: 384.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.9
- LogP: 2.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA 19755 radioligand
- Target name: Glutamate receptor ionotropic, AMPA
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H]1C[C@H]2C[C@H](CSc3nn[nH]n3)CC[C@H]2CN1
- Properties:
- ChEMBL ID: CHEMBL70773
- Molecule type: Small molecule
- Molecular weight: 297.38
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.79
- LogP: 0.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70500; units nM; pChEMBL 4.15
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H]1C[C@H]2C[C@@H](CS(=O)(=O)c3nc[nH]n3)CC[C@H]2CN1
- Properties:
- ChEMBL ID: CHEMBL423498
- Molecule type: Small molecule
- Molecular weight: 328.39
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.04
- LogP: 0.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JNK3 at 5 uM
- Target name: Mitogen-activated protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCCO)c1
- Properties:
- ChEMBL ID: CHEMBL1922039
- Molecule type: Small molecule
- Molecular weight: 405.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.06
- LogP: 2.75
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.42

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCN(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1922038
- Molecule type: Small molecule
- Molecular weight: 418.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.07
- LogP: 2.93
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida parapsilosis ATCC 22019 after 24 hrs by NCCLS broth microdilution method
- Assay organism: Candida parapsilosis
- Target name: Candida parapsilosis
- Target type: ORGANISM
- Target organism: Candida parapsilosis

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## 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: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1630575
- Preferred name: CASPOFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1093.33
- Heavy atoms: 77
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 412.03
- LogP: -3.31
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2018876
- Preferred name: MORACIN C
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.83
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.61

## 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 IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC(=O)N1N=C(c2ccco2)CC1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1684780
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.7
- LogP: 2.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In-Vitro Btk Kinase Inhibitory Activity Assay: The drug was dissolved in DMSO to make a 10 mM (mmol/L) stock solution, and the stock solution was then diluted to a drug solution with 50× test concentrations for later use, wherein the test concentrations were reached through dilution at a 3-fold gradient and were 25 nM (nmol/L), 8.33 nM, 2.78 nM, 0.93 nM, 0.31 nM, 0.1 nM, respectively. 10 μL of the 50× drug stock solution was added to a 96-well plate and then 90 μL of a 1× Kinase Buffer was added and the 96-well plate was shaken for 10 minutes on a shaker. From each well of the 96-well plate, 5 μL of the drug solution was taken and then transferred to a 384-well plate which was provided with 2 duplicate wells.Kinase Reaction:Preparation of a 2.5× Kinase Buffer: an enzyme was added to the 1× kinase base buffer.Prepare a 2.5× oligopeptide solution: FAM-labeled oligopeptide and ATP were added to the 1× kinase base buffer.10 μL of the 2.5× Kinase Buffer was added to the 384-well plate loaded with 5 μL of the drug solution and incubation was then carried out for 10 minutes at room temperature. 10 μL of the 2.5× oligopeptide solution was added to the 384-well plate and incubation was then carried out for 1 hour at 28° C. The reaction was stopped by adding 25 μL of a stop buffer. The readings were recorded and the inhibition rate of the compound on the enzyme was calculated. The IC50 of BTK kinase was calculated by fitting.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(OC)cc4)nc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL5796321
- Molecular weight: 471.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 121.28
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.2; units nM; pChEMBL 8.49; comment 930846

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)nc3F)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL5893391
- Molecular weight: 495.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.05
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human SF295 cells
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL258765
- Preferred name: FASCAPLYSIN CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 306.75
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 0.15
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: O=C1c2ccc(Br)cc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL470052
- Molecule type: Small molecule
- Molecular weight: 385.65
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 0.91
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against ovine cyclooxygenase 1
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL427356
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL362923
- Molecule type: Small molecule
- Molecular weight: 309.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 75
- LogP: 2.2
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.5