jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as cell viability at 40 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@@H](CO)NC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2163784
- Molecule type: Small molecule
- Molecular weight: 449.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.45
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## 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: CCOC(=O)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2164124
- Molecule type: Small molecule
- Molecular weight: 484
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.45
- LogP: 4.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NCCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1270138
- Molecule type: Small molecule
- Molecular weight: 440.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.43
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 127; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NCCN2CCCCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1270532
- Molecule type: Small molecule
- Molecular weight: 516.67
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.43
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in HEKT cells incubated for 90 mins by microbeta counting method
- Assay organism: Homo sapiens
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2cccc3c2C1Cc1cc2sc(N)nc2cc1-3
- Properties:
- ChEMBL ID: CHEMBL4633786
- Molecule type: Unknown
- Molecular weight: 307.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 3.63
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCc2cccc3c2C1Cc1ccc(NC(N)=O)cc1-3
- Properties:
- ChEMBL ID: CHEMBL4636148
- Molecule type: Unknown
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.36
- LogP: 2.93
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as hydroxyl radical scavenging activity after 1 hr by spectrophotometric analysis
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1cc(/C=N\c2ccccc2O)c2ccc(OCc3ccccc3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL1909918
- Molecule type: Small molecule
- Molecular weight: 371.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.03
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.4

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: N/N=C\c1cc(=O)oc2cc(OCc3ccccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL1909907
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.82
- LogP: 2.66
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]strychnine from glycine receptor in rat spinal cord synaptosomal membranes
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CNC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL388974
- Molecule type: Small molecule
- Molecular weight: 561.65
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 143.78
- LogP: 1.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CNC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL227024
- Molecule type: Small molecule
- Molecular weight: 577.65
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 164.01
- LogP: 0.8
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Pituitary adenylate cyclase-activating polypeptide type I receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL270677
- Molecule type: Small molecule
- Molecular weight: 508.88
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.38
- LogP: 5.42
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc1OCc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL269990
- Molecule type: Small molecule
- Molecular weight: 478.85
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.15
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX1 by chemiluminescent enzyme assay
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(F)cc1)c1cncc(C(=O)NS(=O)(=O)c2ccc(F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1916953
- Molecule type: Small molecule
- Molecular weight: 481.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.37
- LogP: 1.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40200; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1916969
- Molecule type: Small molecule
- Molecular weight: 603.27
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.37
- LogP: 2.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist/inverse agonist activity at human CB2 receptor transfected in Chem4 cell membranes after 30 mins by [35S]-GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: Chem4
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3613097
- Molecule type: Small molecule
- Molecular weight: 475.08
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 7.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.41

## 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 IC50; relation =; value 171.4; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cn2cc(C(=O)NC[C@@H]3CCC4C[C@@H]3C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3613101
- Molecule type: Small molecule
- Molecular weight: 475.08
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 7.28
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Mus musculus Swiss albino (mouse) assessed as effect on vertical locomotory activity at 100 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)CSc2ccccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2234353
- Molecule type: Small molecule
- Molecular weight: 317.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 3.12
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## 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: O=C(CSc1ccccc1C(=O)O)Nc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2234252
- Molecule type: Small molecule
- Molecular weight: 366.24
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human prostate cancer DU-145 cell line by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2cc(OC)c(OC)c(OC)c2)N1
- Properties:
- ChEMBL ID: CHEMBL188399
- Molecule type: Small molecule
- Molecular weight: 550.85
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 68.82
- LogP: 7.79
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.14

## 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: CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(O)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL426979
- Molecule type: Small molecule
- Molecular weight: 476.77
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.36
- LogP: 7.47
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NB-1 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NB1
- Target name: NB1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=c1[nH]c(=S)[nH]c2nc(SCc3nc4ccccc4[nH]3)nc(-c3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL1164842
- Molecule type: Small molecule
- Molecular weight: 453.98
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 109.89
- LogP: 4.75
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.28; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CCN(S(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1164611
- Molecule type: Small molecule
- Molecular weight: 567.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 118.87
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL502895
- Preferred name: CRYPTOPHYCIN 16
- Molecule type: Small molecule
- Molecular weight: 641.16
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.56
- LogP: 4.49
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL492459
- Preferred name: CRYPTOPHYCIN 46
- Molecule type: Small molecule
- Molecular weight: 639.19
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.03
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at 5-HT2B receptor (unknown origin) incubated for 60 mins followed by 10 mins incubation in dark at room temperature by FLIPR method
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccc(Br)cc3)cc3c1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL5195241
- Molecular weight: 510.43
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 5.81
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccccc3)cc3c1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL5204813
- Molecular weight: 431.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 461; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of degradation of GFP fused IKZF3 in human MM1.S cells at 0.1 to 10 uM
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: Zinc finger protein Aiolos
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1C(=O)NC(=O)C(C)(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5593735
- Molecular weight: 401.27
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.86
- LogP: 1.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CCC(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL11440
- Molecule type: Small molecule
- Molecular weight: 330.19
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.55
- LogP: 0.64
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0