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: Antiproliferative activity against human HeLa cells assessed as inhibition of cell growth incubated for 72 hrs in presence of verapamil by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(S(=O)(=O)Nc2ccc3c(c2)c(C#N)cn3C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5594274
- Molecular weight: 401.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.58
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.1; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CCN(c1ccc2c(ccn2C)c1)S(=O)(=O)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5595113
- Molecular weight: 404.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of KRAS signaling in nu/nu mouse xenografted with human MIA PaCa-2 cells harboring KRAS mutation assessed as decrease in ERK phosphorylation in tumor at 1 to 5 mg/kg, ip administered once daily for 5 days with 2 days break by immunohistochemistry
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCCN2CCN(C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4854753
- Molecule type: Unknown
- Molecular weight: 483.7
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 18.95
- LogP: 5.83
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## 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: CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL254832
- Preferred name: FENDILINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 315.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)NCCc1csc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL138475
- Molecule type: Small molecule
- Molecular weight: 291.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 3.76
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 501.19; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1ccc2occ(CCNC(=O)C3CCCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL493414
- Molecule type: Small molecule
- Molecular weight: 330.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.57
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Catechol O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(-c2cccc(-c3ccccc3)c2)ncc1O
- Properties:
- ChEMBL ID: CHEMBL3335576
- Molecule type: Small molecule
- Molecular weight: 264.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1324
- Preferred name: TOLCAPONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.24
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.67
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum Dd2 infected in human HeLa cells after 72 hrs by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Assay cell type: HeLa
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL594742
- Molecule type: Small molecule
- Molecular weight: 506.63
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.82
- LogP: 3.22
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## 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 10620; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: CN1CCN(C(C(=O)Nc2ccc(NC(=O)c3cccnc3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL606136
- Molecule type: Small molecule
- Molecular weight: 533.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.64
- LogP: 4.49
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 subtype C isolate Indie
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5179241
- Molecular weight: 505.64
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.2
- LogP: 1.12
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8.23; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human TNKS1 (1091 to 1327 residues) assessed as dissociation constant by ITC method
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase tankyrase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1ccc(-c2cn3c(F)ccc3c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5276381
- Molecular weight: 286.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.5
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CC(C)(O)c1ccc(-c2cn3cccc3c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5279214
- Molecular weight: 268.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.5
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
- Assay cell type: CHO
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Fc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
- Properties:
- ChEMBL ID: CHEMBL539999
- Molecule type: Small molecule
- Molecular weight: 506.07
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.51
- LogP: 6.63
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1461; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4C)CC3)on2)cc1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL541791
- Molecule type: Small molecule
- Molecular weight: 472.03
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.97
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at recombinant human pFA-CMV fused RXRalpha LBD transfected in HEK293T cells assessed as reduction in bexarotene-induced RXRalpha activation at 1 uM incubated for 12 to 14 hrs by dual glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCC1CCN(C)CC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4577891
- Molecule type: Unknown
- Molecular weight: 572.62
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.12
- LogP: 6.83
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.25

## 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: CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4467078
- Molecule type: Unknown
- Molecular weight: 587.64
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.36
- LogP: 5.74
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MT2 (unknown origin) expressed in HEK293 cells assessed as inhibition constant
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melatonin receptor type 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL329086
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.7
- LogP: 4.28
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.11; units nM; pChEMBL 9.96

## Query Molecule B
- Canonical SMILES: COc1cccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)c1
- Properties:
- ChEMBL ID: CHEMBL33549
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.7
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 9.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Kunming mouse assessed as survival rat at 1000 mg/kg, po dosed once for 2 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(-c3nnc(-c4c(C)cccc4Cl)o3)s2)cc(N2CCN(CCO)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4218857
- Molecule type: Small molecule
- Molecular weight: 513.03
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 116.33
- LogP: 3.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## 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: Cc1nc(Nc2ncc(-c3cn(-c4c(C)cccc4Cl)nn3)s2)cc(N2CCN(CCO)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4216514
- Molecule type: Small molecule
- Molecular weight: 512.04
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 108.12
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity of Acinetobacter baumannii ADC-33 beta-lactamase
- Assay organism: Acinetobacter baumannii
- Target name: Beta-lactamase ADC-33
- Target type: SINGLE PROTEIN
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL996
- Preferred name: CEFOXITIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 148.26
- LogP: 0.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL158
- Preferred name: AZTREONAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 201.58
- LogP: -1.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on mouse PXR activity by luciferase reporter assay
- Assay organism: Mus musculus
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
- Properties:
- ChEMBL ID: CHEMBL5284539
- Molecular weight: 480.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.5
- LogP: 5.71
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- 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: CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
- Properties:
- ChEMBL ID: CHEMBL5277255
- Molecular weight: 464.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 6.01
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability incubated for 48 hrs by MTT spectrophotometric assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCN(Cc2c(F)cccc2F)CC1)c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5270546
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## 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: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human CYP1A2 at >10 uM preincubated for 5 mins followed by substrate addition by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL4784283
- Molecule type: Unknown
- Molecular weight: 385.53
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.77

## 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(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL4759592
- Molecule type: Unknown
- Molecular weight: 321.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 1.6
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0