jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: K562/A02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(Cc1c(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc3ccccn13)CC2
- Properties:
- ChEMBL ID: CHEMBL5396569
- Molecular weight: 562.67
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.33
- LogP: 5.9
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## 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: O=C(CCCN1CCN(c2ccccc2)CC1)Nc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5401547
- Molecular weight: 613.81
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.36
- LogP: 5.86
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ROS production in PMA-induced human Neutrophil cells at 1 uM incubated for 10 mins by DCFH-DA dye based fluorometric assay
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: Neutrophil
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(NCc2cc(O)c3ccccc3c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2005058
- Molecule type: Small molecule
- Molecular weight: 323.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.79
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## 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: Oc1ccc(CCC2CCC(c3ccc(O)cc3)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL5566074
- Molecular weight: 298.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: S1P1 assay: The method involves contacting the receptor with a suitable concentration of an inventive compound to bring about activation of the receptor. The contacting can take place in vitro, for example in carrying out an assay to determine the S1P receptor activation activity of an inventive compound undergoing experimentation related to a submission for regulatory approval.
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CN5CC[C@H](O)C5)c34)no2)cc1OCC
- Properties:
- ChEMBL ID: CHEMBL6030851
- Molecular weight: 448.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.64
- LogP: 4.25
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52; comment 870882

## Query Molecule B
- Canonical SMILES: CCOc1ccc(-c2nc(-c3ccnc(CNCCN(CC)CC)c3)no2)cc1OCC
- Properties:
- ChEMBL ID: CHEMBL5870305
- Molecular weight: 439.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 85.54
- LogP: 4.03
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Salinivibrio costicola
- Target type: ORGANISM
- Target organism: Salinivibrio costicola

## Reference Molecule A
- Canonical SMILES: C/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL1922538
- Preferred name: USABAMYCIN B
- Molecule type: Small molecule
- Molecular weight: 258.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C=C1\C[C@H]2C(=O)Nc3c(OC)cccc3C(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL3233164
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on cell proliferation of human MCF10A cells stably transfected with EYA2 by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL388590
- Preferred name: BENZBROMARONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.09
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## 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: CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1523279
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in uric acid level pre incubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(CSc2nnc(-c3cc(-c4ccccc4)nn3Cc3ccccc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL5403241
- Molecular weight: 469.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 5.85
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72400; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: Nn1c(S)nnc1-c1cc(-c2ccccc2)nn1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5408269
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.55
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Herpes simplex virus 1 strain KOS assessed as reduction of virus induced cytopathicity by cell based assay
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c1ncn2CCOC(COCc1ccccc1)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1808686
- Molecule type: Small molecule
- Molecular weight: 408.35
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 139.56
- LogP: 0.9
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cn(CCOC(CO)CP(=O)(O)O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1808688
- Molecule type: Small molecule
- Molecular weight: 308.23
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 141.85
- LogP: -1.6
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: LIM domain kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12
- Properties:
- ChEMBL ID: CHEMBL571057
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 145.56
- LogP: 1.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: Cc1c[nH]c2ncnc(N3CC4CCC(C3)N4C(=O)Nc3cccc(Br)c3)c12
- Properties:
- ChEMBL ID: CHEMBL584968
- Molecule type: Small molecule
- Molecular weight: 441.33
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.15
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
- Assay organism: Homo sapiens
- Target name: Casein kinase II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1c(Br)c(Br)c2[nH]cnc2c1Br
- Properties:
- ChEMBL ID: CHEMBL373937
- Molecule type: Small molecule
- Molecular weight: 433.72
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.61
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 315; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL376505
- Molecule type: Small molecule
- Molecular weight: 476.79
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 4.68
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Photostability of the compound in aerated acetone under irradiation at 532 nm laser pulses
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Oc1cccc(C2=Cc3nc2ccc2[nH]c(cc2-c2cccc(O)c2)c2nc(ccc4[nH]c3cc4-c3cccc(O)c3)C(c3cccc(O)c3)=C2)c1
- Properties:
- ChEMBL ID: CHEMBL3220719
- Molecule type: Small molecule
- Molecular weight: 678.75
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 138.28
- LogP: 9.65
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.11

## 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: Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1
- Properties:
- ChEMBL ID: CHEMBL500576
- Preferred name: TEMOPORFIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 680.76
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 138.28
- LogP: 9.76
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human HCT-116 cells xenografted in BALB/c nude mouse assessed as inhibition of tumor growth at 16 mg/kg/day, ip BID administered for 21 days measured by caliper
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NS(C)(=O)=O)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL4866520
- Molecule type: Unknown
- Molecular weight: 396.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.51
- LogP: 2.69
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## 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 TGI; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(N)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL4876148
- Molecule type: Unknown
- Molecular weight: 318.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.36
- LogP: 2.9
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in SCID mouse xenografted with human MDA231 cells assessed as body weight loss at 60 mg/kg, ip administered 3 times a week for a total of 9 doses
- Assay organism: Mus musculus
- Assay cell type: MDA231
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2[se]n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL51085
- Preferred name: EBSELEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 274.18
- Heavy atoms: 16
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## 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: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n3[se]c4ccccc4c3=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL1940993
- Molecule type: Small molecule
- Molecular weight: 816.62
- Heavy atoms: 53
- Hydrogen bond acceptors: 18
- TPSA: 233.79
- LogP: -0.15
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse assessed as depression at 20 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL3246825
- Molecule type: Small molecule
- Molecular weight: 336.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 31.2
- LogP: 3.63
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.8

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

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1C)N=C(N1CCN(C)CC1)CC(c1ccccc1)=N2
- Properties:
- ChEMBL ID: CHEMBL3246823
- Molecule type: Small molecule
- Molecular weight: 346.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 31.2
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(NC(=O)NCc2cc(C)c(N3CC(C)OC(C)C3)cn2)cc(Cl)n1
- Properties:
- ChEMBL ID: CHEMBL4858509
- Molecule type: Unknown
- Molecular weight: 433.94
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.61
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 105; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: COCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
- Properties:
- ChEMBL ID: CHEMBL4859853
- Molecule type: Unknown
- Molecular weight: 499.88
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.08
- LogP: 3.6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3622184
- Molecule type: Small molecule
- Molecular weight: 388.45
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 131.36
- LogP: 0.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 635; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: NC1CCCC(Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
- Properties:
- ChEMBL ID: CHEMBL3622522
- Molecule type: Small molecule
- Molecular weight: 426.55
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 109.16
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.59