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: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3086099
- Molecule type: Small molecule
- Molecular weight: 442.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.31
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.1; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3086091
- Molecule type: Small molecule
- Molecular weight: 401.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.23
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV NS5A in HCV genotype 4a assessed as reduction in viral replication by cell based replicon assay
- Assay organism: Hepatitis C virus subtype 4a
- Target name: Nonstructural protein 5A
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3763799
- Molecule type: Small molecule
- Molecular weight: 843.02
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 174.64
- LogP: 7.57
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.02; units nM; pChEMBL 10.7

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3765513
- Molecule type: Small molecule
- Molecular weight: 843.02
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 174.64
- LogP: 7.57
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 10.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: ChaGo-K-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL191384
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.52
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4586.71; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL443684
- Preferred name: NAVITOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 974.63
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.36
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards Dopamine receptor D2
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CCC2=C(CCC/C2=N\OC)C1
- Properties:
- ChEMBL ID: CHEMBL130398
- Molecule type: Small molecule
- Molecular weight: 278.44
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.83
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2295; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2c(ccc(O)c2O)C1
- Properties:
- ChEMBL ID: CHEMBL11845
- Molecule type: Small molecule
- Molecular weight: 263.38
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.08
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human FAAH incubated 1 hr prior to addition of arachidonyl-amino-methyl-coumarin amide
- 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(N1CCCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL561068
- Molecule type: Small molecule
- Molecular weight: 420.34
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 4.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 291; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
- Properties:
- ChEMBL ID: CHEMBL177577
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.99
- LogP: 5.11
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory Activity Assay: This study supports a structure-based approach for GPCR ligand discovery. These new chemotypes may stabilize receptor conformations not explored previously and thereby generate novel biological effects. With a novel chemotype in hand, the docked structure provides a straight-forward strategy for optimization.
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Cc1ccsc1)NC(=O)NCC1(N(C)C)Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL5810099
- Molecular weight: 357.52
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.37
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.83

## 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 Ki; relation =; value 500; units nM; pChEMBL 6.3; comment 955755

## Query Molecule B
- Canonical SMILES: C[C@@H](Cc1ccsc1)NC(=O)NC[C@]1(N(C)C)CCc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL6052382
- Molecular weight: 371.55
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.37
- LogP: 3.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in rat assessed as reduction in response to heat pretreated with naloxone for 30 mins prior to compound treatment by tail-flick test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4079574
- Molecule type: Small molecule
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.9

## 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: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4066846
- Molecule type: Small molecule
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. SA7-Pax8: cytotoxicity COV434 Measured in Cell-Based System Using Plate Reader - 7054-09_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2354788
- Molecule type: Small molecule
- Molecular weight: 697.8
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 137.23
- LogP: 6.17
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.12

## 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 AC50; relation >; value 70000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1
- Properties:
- ChEMBL ID: CHEMBL2359012
- Molecule type: Small molecule
- Molecular weight: 428.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.56
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 24 hrs 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: C=CC1CN2CCC1CC2[C@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3798447
- Molecule type: Small molecule
- Molecular weight: 614.59
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.33
- LogP: 6.53
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12080; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3799200
- Molecule type: Small molecule
- Molecular weight: 596.53
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.43
- LogP: 7.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HT-29 cells at 10 uM after 72 hrs by MTT 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: COc1cc(/C=C2\CCC/C(=C\c3cccc(O)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4649535
- Molecule type: Unknown
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## 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: COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(Cl)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4642248
- Molecule type: Unknown
- Molecular weight: 414.89
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## 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: Cytotoxicity against human HepG2 cells after 24 hrs by MTT 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: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN3CCN(c5ccccc5Cl)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4089724
- Molecule type: Small molecule
- Molecular weight: 651.11
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 105.23
- LogP: 4.44
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17660; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN3CCN(C(c5ccccc5)c5ccc(Cl)cc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4102766
- Molecule type: Small molecule
- Molecular weight: 741.24
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 105.23
- LogP: 6.02
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Isopentenyl-diphosphate Delta-isomerase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCP(=O)(O)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5280439
- Molecular weight: 245.11
- Heavy atoms: 14
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 156.73
- LogP: -1.12
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 129; units nM; pChEMBL 6.89
- type Ki; relation =; value 129; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: NC(N)=NCP(=O)(O)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4795079
- Molecule type: Unknown
- Molecular weight: 231.08
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 159.23
- LogP: -1.38
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of G9a (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EHMT2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(NCC(=O)O)ccnc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5191130
- Molecular weight: 359.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.92
- LogP: 2.6
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1021.2; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: COc1cc2cc3c(nc2cc1OCCCN1CCCC1)NCC3
- Properties:
- ChEMBL ID: CHEMBL5191627
- Molecular weight: 327.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.62
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FTase in human HCT-15 cells expressing high level of P-gp1 using Ras as substrate assessed as inhibition of substrate post-translation processing in presence of 10% FBS by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL351706
- Preferred name: BMS-214662
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 489.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.09
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL289228
- Preferred name: TIPIFARNIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 489.41
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.84
- LogP: 5.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 9.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NCI-H23
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3cc(Cl)ccc32)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4748486
- Molecule type: Unknown
- Molecular weight: 486.92
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 114.26
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL105
- Preferred name: MITOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.89
- LogP: -1.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.81