jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HUVEC assessed as cell viability up to 50 uM after 24 to 72 hrs by phase-contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(-c3ccccc3)nc3ccccn3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3103959
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- 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: O=c1c(-c2ccccc2)c(-c2ccccc2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL3103956
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.37
- LogP: 4.03
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18400; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCc5ccccn5)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4465950
- Molecule type: Unknown
- Molecular weight: 660.94
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.59
- LogP: 8.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of P-gp in human A2780/ADR cells after 30 mins by calcein AM accumulation assay
- Assay organism: Homo sapiens
- Assay cell type: A2780 ADR
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1cn(Cc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
- Properties:
- ChEMBL ID: CHEMBL3805055
- Molecule type: Small molecule
- Molecular weight: 422.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.98
- LogP: 3.72
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
- Properties:
- ChEMBL ID: CHEMBL3805970
- Molecule type: Small molecule
- Molecular weight: 510.73
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.98
- LogP: 6.96
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Dengue virus 2 NS2B-NS3 protease
- Assay organism: dengue virus type 2
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H]2CCCN2[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4445714
- Molecule type: Unknown
- Molecular weight: 368.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 109.83
- LogP: 3.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.61

## 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: O=C1[C@@H]2CCCN2[C@@H](c2ccco2)N1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4459351
- Molecule type: Unknown
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.83
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production after 18 hrs by griess reaction analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC/C=C/c1ccc(O[C@@H](CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3236507
- Molecule type: Small molecule
- Molecular weight: 430.45
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 147.3
- LogP: -1.09
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28600; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
- Properties:
- ChEMBL ID: CHEMBL3236513
- Molecule type: Small molecule
- Molecular weight: 306.23
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.27
- LogP: 0.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration of the compound was determined against SW6 20 cell line
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCC1CCCCC1)N(O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL180170
- Molecule type: Small molecule
- Molecular weight: 281.78
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=C(CCC1CCCC1)N(O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL179044
- Molecule type: Small molecule
- Molecular weight: 267.76
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA1537 at 0.03 to 2.25 ug/plate incubated for 48 hrs in presence of liver S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1csc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4764725
- Molecule type: Unknown
- Molecular weight: 386.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.6

## 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(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1csc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4747761
- Molecule type: Unknown
- Molecular weight: 436.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 5.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H520
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3817972
- Molecule type: Small molecule
- Molecular weight: 484.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.36

## 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: Cc1cc(CNCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL5438548
- Molecular weight: 971.3
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 154.37
- LogP: 10.46
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780 cells incubated for 168 hrs by SRB method
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2c(-c3cccc(F)c3)cc(=O)oc2c1)C(=O)N1CC2CCC(C1)N2
- Properties:
- ChEMBL ID: CHEMBL5413383
- Molecular weight: 422.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.78
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 866; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2c(-c3ccccc3F)cc(=O)oc2c1)C(=O)N1CC2CCC(C1)N2
- Properties:
- ChEMBL ID: CHEMBL5429803
- Molecular weight: 422.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.78
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: toxic
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)NC(/N=C(\S)Nc1ccccn1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL181782
- Molecule type: Small molecule
- Molecular weight: 380.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.38
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 EC50; units nM; comment Toxic

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccccc1)NCCNC(=S)Nc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL181163
- Molecule type: Small molecule
- Molecular weight: 326.43
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.05
- LogP: 2.2
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Sprague-Dawley rat assessed as inhibition of maximal electroshock-induced seizures at 30 mg/kg, ip
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1091246
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.63

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCC(CCC)C(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1092939
- Molecule type: Small molecule
- Molecular weight: 364.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 5.54
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Halo-tagged Histone H3.3 from Nanoluc-BRD4 BD1/BD2 (44 to 460 residues) (unknown origin) transfected in human HCT116 cells incubated for 18 hrs by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
- Properties:
- ChEMBL ID: CHEMBL5077167
- Molecule type: Unknown
- Molecular weight: 460.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.76
- LogP: 1.18
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31622.78; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: Cc1nnc2c(NCCCN3CCC(F)(F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
- Properties:
- ChEMBL ID: CHEMBL5093862
- Molecule type: Unknown
- Molecular weight: 566.66
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.76
- LogP: 3.23
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at 5HT2A receptor expressed in HEK293 cells assessed as intracellular calcium mobilisation up to 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL395072
- Molecule type: Small molecule
- Molecular weight: 449.38
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.01
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

## 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: COc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL233691
- Molecule type: Small molecule
- Molecular weight: 400.91
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.01
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human FAAH
- Assay organism: Homo sapiens
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc(OCc2cccc(F)c2)cc1)c1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4634935
- Molecule type: Unknown
- Molecular weight: 388.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4632387
- Molecule type: Unknown
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MRP1 in human A2780adr cells at 10 uM pre-incubated for 30 mins followed by calcein AM addition and further incubated for 60 mins by calcein AM assay
- Assay organism: Homo sapiens
- Assay cell type: A2780 ADR
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3426395
- Molecule type: Small molecule
- Molecular weight: 439.4
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.93
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## 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: CCOc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)c(OC)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3426397
- Molecule type: Small molecule
- Molecular weight: 445.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.39
- LogP: 4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 (unknown origin) at 25 nM using Poly(Glu, Tyr) as substrate by Kinase-Glo plus luminescent kinase assay
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]c(C)c(C)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5274698
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.93
- LogP: 5.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.6; units nM; pChEMBL 7.87

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(Nc3ncnc4[nH]c(C)c(C)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5289303
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 94.73
- LogP: 5.27
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.92