jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Pasteurella multocida
- Target type: ORGANISM
- Target organism: Pasteurella multocida

## Reference Molecule A
- Canonical SMILES: Cl.NCCCNCCCNC(CC1CCCCC1)CC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3251069
- Molecule type: Small molecule
- Molecular weight: 374.06
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 50.08
- LogP: 4.64
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.44

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCNCCN.Cl
- Properties:
- ChEMBL ID: CHEMBL3251093
- Molecule type: Small molecule
- Molecular weight: 454.19
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 50.08
- LogP: 5.62
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVCAR-5 cells assessed as cell growth inhibition measured after 3 days by cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-5
- Target name: OVCAR-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC2(OC1=O)C(=O)N(CCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5174027
- Molecular weight: 498.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: C=C1CC2(OC1=O)C(=O)N(CCCCCCCCCCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5204082
- Molecular weight: 582.7
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 5.99
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of intestinal glucosidase in Swiss mouse intestinal extracts
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#C/C=C1\C=C(c2ccc(Br)cc2)N=C2Sc3ccccc3N21
- Properties:
- ChEMBL ID: CHEMBL2203334
- Molecule type: Small molecule
- Molecular weight: 380.27
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.39
- LogP: 5.18
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against H522 (NSCLS) cancer cell line
- Assay organism: Homo sapiens
- Assay cell type: NCI-H520
- Target name: NCI-H520
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1([C@H]2Cc3ccc4c(c3O2)-n2cc(C(=O)O)c(=O)c3cc(F)c(N5CC[C@H](N)C5)c(c32)O4)CO1
- Properties:
- ChEMBL ID: CHEMBL101871
- Molecule type: Small molecule
- Molecular weight: 479.46
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.55
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C[C@H]([C@@]1(C)CO1)O2
- Properties:
- ChEMBL ID: CHEMBL369474
- Preferred name: PSOROSPERMIN
- Molecule type: Small molecule
- Molecular weight: 340.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.43
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Immunoblotting: Protein concentrations were measured using the Micro BCA Protein Assay Kit (Pierce/Thermo Scientific, IL). Sample buffer was mixed with 5-25 μg (G-samples) or 30 μg (NaCl and SDS samples) of the protein lysate, denatured at 96° C. for 10 min, and run on 1.5 mm 4-12% Bis-Tris gradient gels (Nupage, Invitrogen, CA), with MOPS SDS running buffer until the 37 kDa protein marker reached the bottom of the gel. All protein extracts were loaded blinded to group.SDS-PAGE and immunoblotting was performed as described in the Criterion BioRad protocol, using polyvinylidene fluoride (PVDF) membranes (GE Healthcare Life Sciences, Uppsala, Sweden). Blots were developed using the ECL Plus Western Blotting Detection System (GE Healthcare) and visualized in the Las-4000 mini from Fujifilm (Japan). Before reprobing, stripping was performed using the Restore Western Blot Stripping Buffer (21059, Thermo Scientific, IL).
- Assay organism: Homo sapiens
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1079172
- Molecule type: Small molecule
- Molecular weight: 427.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 4.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68; comment 795588

## Query Molecule B
- Canonical SMILES: COC(=O)c1cn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL1186078
- Molecule type: Small molecule
- Molecular weight: 580.06
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 118.8
- LogP: 4.69
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human KBv200 cells assessed as increase in cleaved caspase 3 level at 5 uM incubated for 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: KBv200
- Target name: KBv200
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1NC(=O)/C(c2ccccc2)=C\C=C(\c2ccccc2)CNC(=O)CCCCCCCCCCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5437817
- Molecular weight: 557.78
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 6.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## 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: CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
- Properties:
- ChEMBL ID: CHEMBL553025
- Preferred name: VINORELBINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 778.95
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.87
- LogP: 4.75
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP9
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc4ccccc4)C(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL267603
- Molecule type: Small molecule
- Molecular weight: 603.6
- Heavy atoms: 44
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 254.41
- LogP: 0.1
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL514138
- Preferred name: CGS-27023A
- Molecule type: Small molecule
- Molecular weight: 429.93
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.83
- LogP: 2.23
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Albino mouse at 100 mg/kg after 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc(CNc2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)c2cc(Cl)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL243687
- Molecule type: Small molecule
- Molecular weight: 593.68
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.99
- LogP: 6.55
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.23

## 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=c1cc(CNc2nc(-c3cc4ccccc4oc3=O)cs2)c2ccc(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL243475
- Molecule type: Small molecule
- Molecular weight: 435.89
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.99
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Woodchuck hepatitis virus infected woodchuck assessed as increase of liver alanine aminotransferase activity at 15 mg/kg, po qd for 48 weeks
- Assay organism: Marmota monax
- Assay tissue: Liver
- Target name: Marmota monax
- Target type: ORGANISM
- Target organism: Marmota monax

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL922
- Preferred name: ADEFOVIR DIPIVOXIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 166.98
- LogP: 2.7
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.21

## 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: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## 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: Inhibition of full length recombinant Plasmodium vivax SUB1 expressed in Drosophila S2 cells using Dabsyl-KLVGADDV-SLA-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
- Assay organism: Plasmodium vivax
- Assay cell type: S2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)[C@@H](C)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5556869
- Molecular weight: 747.76
- Heavy atoms: 53
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 318.59
- LogP: -3.25
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5559985
- Molecular weight: 727.77
- Heavy atoms: 51
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 318.59
- LogP: -3.58
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Protein Tyrosine Kinase, FLT1 (VEGFR-1) Eurofins-Panlabs enzyme assay
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1800285
- Preferred name: MSD-M1PAM
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.7
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## 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; relation =; value 0; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
- Assay organism: Mus musculus
- Assay cell type: Sf9
- Target name: Histone-arginine methyltransferase CARM1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1
- Properties:
- ChEMBL ID: CHEMBL516241
- Molecule type: Small molecule
- Molecular weight: 475.47
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.27
- LogP: 2.79
- Rotatable bonds: 8
- Ring count: 3
- 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 = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
- Properties:
- ChEMBL ID: CHEMBL475503
- Molecule type: Small molecule
- Molecular weight: 481.5
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.27
- LogP: 2.85
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells harboring wild type KRAS assessed as inhibition of cell growth incubated for 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=C(C(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(Cl)cc23)CC1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5180514
- Molecular weight: 464.85
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 4.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7480; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1-c1c(Cl)cc2c(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)ncnc2c1F
- Properties:
- ChEMBL ID: CHEMBL5191782
- Molecular weight: 546.34
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 114.84
- LogP: 5.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human Mahlavu cells assessed as increase in accumulation of cells at subG1 phase at 5 uM measured after 48 hrs by propidium iodide staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Mahlavu
- Target name: Mahlavu
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(CN2CCN(Cc3cc(-c4ccc(OCc5ccccc5)cc4)on3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4861159
- Molecule type: Unknown
- Molecular weight: 507.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.74
- LogP: 6.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## 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: N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4867559
- Molecule type: Unknown
- Molecular weight: 550.56
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.53
- LogP: 6.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]spiperone from human recombinant dopamine D2 receptor
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cl)cc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL271913
- Molecule type: Small molecule
- Molecular weight: 501.07
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.07
- LogP: 5.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.2; units nM; pChEMBL 8.92
- type Ki; relation =; value 99; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cccc3Cl)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL256597
- Molecule type: Small molecule
- Molecular weight: 505.49
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.84
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.79