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: Kinase Selectivity Assay: Preparation of Compounds to be Tested:1) Using DMSO to prepare 50× compound stock solutions (same as the stock solution in Example 34) for later use;2) diluting each compound at a 5-fold concentration gradient in a 96-well plate to 6 to 7 concentrations and ensuring that the drug volume in each well was 10 μl; and at the same time adding 100 μl of DMSO to prepare a blank control group and also preparing a negative control group without the enzyme substrate; and3) preparing another 96-well plate, adding 10 μl of each of the above compounds to 90 μl of the 1× kinase base buffer and mixing for 10 minutes to be uniform.Preparation of the Plate to be Tested:1) 5 μl of the mixed solution prepared as above in the 96-well plate was taken and transferred to a 384-well plate, with two replicate wells for each compound.Kinase Reaction:1) Preparing a 2.5× kinase solution and adding a corresponding 1× kinase base buffer;2) preparing a 2.5× polypeptide solution and adding FAM-labeled polypeptide and ATP in the 1× kinase base buffer; and3) adding 10 μl of 2.5× kinase solution to a 384-well plate to be tested, placing in a room-temperature environment for 10 minutes, and then adding 10 μl of the 2.5× polypeptide solution, reacting at 28° C. for 1 hour, and then adding 25 μl of a reaction stop buffer.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ITK/TSK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1873475
- Preferred name: IBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 186; units nM; pChEMBL 6.73; comment 930801

## Query Molecule B
- Canonical SMILES: C=C(Br)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL5750990
- Molecular weight: 520.39
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.05
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Calcium/calmodulin-dependent protein kinase kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL4127064
- Molecule type: Small molecule
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 89.77
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6309.57; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: COc1ccccc1Nc1nccc(-c2ccc(C(=O)O)c(C(C)C)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4129590
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.34
- LogP: 4.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human KLK6 at 1 to 500 uM after 5 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Kallikrein-6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3109163
- Molecule type: Small molecule
- Molecular weight: 614.7
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.63
- LogP: 3.81
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.32

## 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: CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3109167
- Molecule type: Small molecule
- Molecular weight: 434.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.12
- LogP: 2.4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human cell lysates using fluoro-substrate peptide/fluoro-deacetylated peptide as substrate incubated for 20 mins measured at 1 to 2 mins interval for 30 to 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL408513
- Preferred name: BELINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CC1(C)OB(c2ccc(CONC(=O)/C=C/c3cccc(S(=O)(=O)Nc4ccccc4)c3)cc2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4285950
- Molecule type: Small molecule
- Molecular weight: 534.44
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.96
- LogP: 4.05
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: NADPH oxidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL1927152
- Molecule type: Small molecule
- Molecular weight: 487.39
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.26
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 111; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1cccc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL3827227
- Molecule type: Small molecule
- Molecular weight: 366.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.01
- LogP: 3.19
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of N6-[3H]Cyclohexyladenosine from adenosine A1 receptor in rat brain membranes after 60 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCn1nc(C)c2nc(-c3ccncc3)nc(O)c21
- Properties:
- ChEMBL ID: CHEMBL366461
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 1.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.76

## 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: Cc1nn(C)c2c(O)nc(-c3ccccc3N)nc12
- Properties:
- ChEMBL ID: CHEMBL175067
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 1.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A431 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5130; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL2047022
- Molecule type: Small molecule
- Molecular weight: 487.86
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 127.76
- LogP: 4.71
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli DNA gyrase A/DNA gyrase B supercoiling activity using relaxed pNO1 DNA as substrate after 30 mins in presence of biotin-labeled oligonucleotide by SybrGOLD staining based fluorescence assay
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1noc(Cc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4064498
- Molecule type: Small molecule
- Molecular weight: 470.08
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.11
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66000; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL36506
- Preferred name: NOVOBIOCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 612.63
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 200.01
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to LEDGF/p75 binding pocket of integrase in HIV-1 NL432 infected in human MT4 cells assessed as allosteric inhibition of IN-LEDGF/p75 interaction by measuring inhibition of virus-induced cytopathicity measured after 4 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4758834
- Molecule type: Unknown
- Molecular weight: 473.66
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 7.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CCNC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4787696
- Molecule type: Unknown
- Molecular weight: 530.71
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.66
- LogP: 7.95
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically AGP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1887, AID1908, AID2066, AID2273, AID2643, AID2743, AID2757]
- Assay organism: Saccharomyces cerevisiae S288c
- Target name: General amino acid permease AGP1
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1574908
- Molecule type: Small molecule
- Molecular weight: 346.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.28
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.74

## 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 EC50; value 1073000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1
- Properties:
- ChEMBL ID: CHEMBL1438684
- Molecule type: Small molecule
- Molecular weight: 285.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.02
- LogP: 3.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against CEM cell line
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1C=C(F)[C@@H](n2cnc3c(O)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL192327
- Molecule type: Small molecule
- Molecular weight: 250.23
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.06
- LogP: 0.94
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91300; units nM; pChEMBL 4.04
- type IC50; relation =; value 91300; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse assessed as protection against subcutaneous pentylenetetrazol-induced seizures at 30 mg/kg, ip measured after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCCCNC(C)CO)c1C
- Properties:
- ChEMBL ID: CHEMBL3775925
- Molecule type: Small molecule
- Molecular weight: 237.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.04
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.71

## 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: Cc1cccc(OCCNC(C)CO)c1C
- Properties:
- ChEMBL ID: CHEMBL3775260
- Molecule type: Small molecule
- Molecular weight: 223.32
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 1.65
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ABL (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1738757
- Preferred name: REBASTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 553.6
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.06
- LogP: 6.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.75; units nM; pChEMBL 9.12

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
- Properties:
- ChEMBL ID: CHEMBL1171837
- Preferred name: PONATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 532.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.77
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 9.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against erlotinib-resistant human PC9 cells expressing EGFR with ex19del and T790M mutations after 72 hrs by luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)c1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1[C@H](C)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3734988
- Molecule type: Small molecule
- Molecular weight: 469.44
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 112.22
- LogP: 3.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@H](C)C(F)(F)F)n2)C[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL3736121
- Molecule type: Small molecule
- Molecular weight: 483.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 101.22
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.05