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: Cytotoxicity against mouse 3T3 cells assessed as reduction in cell viability measured after 24 hrs
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2cc(OCCn3cc(CO)nn3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5269751
- Molecular weight: 301.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.38
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5210; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2cc(OCCn3cc(CCN4C(=O)c5ccccc5C4=O)nn3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5270721
- Molecular weight: 444.45
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 107.53
- LogP: 2.61
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Memory enhancing effect in ip dosed adult rat by social recognition memory method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL14638
- Preferred name: CIPROXIFAN
- Molecule type: Small molecule
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.01
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## 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: Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL263101
- Molecule type: Small molecule
- Molecular weight: 382.51
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 41.91
- LogP: 5.18
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## 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: Anti-proliferative activity against human G-401 cells assessed as cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: G-401
- Target name: G-401
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3769507
- Molecule type: Small molecule
- Molecular weight: 497.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.02
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13400; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
- Properties:
- ChEMBL ID: CHEMBL3823101
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.59
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Membranolytic activity in human HeLa cells expressing GFP after 5 mins by fluorescence leakage 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: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3827424
- Molecule type: Protein
- Molecular weight: 2110.69
- Heavy atoms: 149
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 25
- TPSA: 934.79
- LogP: -6.27
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3828210
- Molecule type: Protein
- Molecular weight: 1942.61
- Heavy atoms: 137
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 25
- TPSA: 719.51
- LogP: -1.07
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL481245
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8470; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3628212
- Molecule type: Small molecule
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNA damage-induced cell cycle arrest in human H1299 cells assessed as progression into mitosis measuring mitosis specific-phosphorylation of nucleolin after 8 hrs by checkpoint escape assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL2010809
- Molecule type: Small molecule
- Molecular weight: 425.52
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 118.29
- LogP: 1.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)s1
- Properties:
- ChEMBL ID: CHEMBL2013158
- Molecule type: Small molecule
- Molecular weight: 478.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 92.27
- LogP: 4.8
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Mps-1 in assay buffer [0.1 mM sodium-ortho-vanadate, 10 mM MgCl2, 2 mM DTT, 25 mM Hepes pH 7.7, 0.05% BSA, 0% Pluronic F-127] were added and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compounds to Mps-1 before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of 16.7 adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and peptide substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22° C. The concentration of Mps-1 in the assay was adjusted to the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical enzyme concentrations were in the range of about 1 nM (final conc. in the 5 ul assay volume). The reaction was stopped by the addition of 3 ul of a solution of HTRF detection reagents (100 mM Hepes pH 7.4, 0.1% BSA, 40 mM EDTA, 140 nM Streptavidin-XLent [#61GSTXLB, Fa. Cis Biointernational, Marcoule, France], 1.5 nM anti-phospho(Ser/Thr)-Europium-antibody [#AD0180, PerkinElmer LAS, Rodgau-Jugesheim, Germany].
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(-c2ccc([C@@H](C)O)cc2)cn2c(-c3ccc(-c4cnc(C5CC5)[nH]4)cc3)cnc12
- Properties:
- ChEMBL ID: CHEMBL3945812
- Molecule type: Small molecule
- Molecular weight: 467.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.1
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95; units nM; pChEMBL 7.02; comment 438838

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
- Properties:
- ChEMBL ID: CHEMBL3957238
- Molecule type: Small molecule
- Molecular weight: 460.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.43
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticancer activity against mouse TLX5 cells allografted in mouse
- Assay organism: Mus musculus
- Assay cell type: TLX-5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc([C@H]2c3cc4c(cc3C[C@H]3COC[C@@H]32)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2115046
- Molecule type: Small molecule
- Molecular weight: 384.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.38
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.81

## 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: COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3244931
- Molecule type: Small molecule
- Molecular weight: 400.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.61
- LogP: 2.88
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of melanogenesis in mouse B16-4A5 cells after 72 hrs by spectrophotometry
- Assay organism: Mus musculus
- Assay cell type: B16-4A5
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3[N+](C)([O-])CC2
- Properties:
- ChEMBL ID: CHEMBL2316498
- Molecule type: Small molecule
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.52
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2
- Properties:
- ChEMBL ID: CHEMBL451722
- Molecule type: Small molecule
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant Bcl-2 expressed in Escherichia coli BL21 by fluorescence polarization assay
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL508385
- Molecule type: Protein
- Molecular weight: 1798
- Heavy atoms: 127
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 24
- TPSA: 843.28
- LogP: -9.01
- Rotatable bonds: 60
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## 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 EC50; relation =; value 2796; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL510860
- Molecule type: Protein
- Molecular weight: 1803.96
- Heavy atoms: 127
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 26
- TPSA: 870.63
- LogP: -9.59
- Rotatable bonds: 61
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV integrase after 2 hrs by combined strand transfer assay
- Assay organism: Human immunodeficiency virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12
- Properties:
- ChEMBL ID: CHEMBL1223067
- Molecule type: Small molecule
- Molecular weight: 480.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.03
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: O=C(c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1223070
- Molecule type: Small molecule
- Molecular weight: 535.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.27
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound concentration required to reduce the cell proliferation of Wild type and drug-resistant KB subclones passaged in the presence of etoposide 7 uM by 50%
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL90555
- Preferred name: VINCRISTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 824.97
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.17
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@H](N2CCN(C(=O)c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
- Properties:
- ChEMBL ID: CHEMBL5559980
- Molecular weight: 738.81
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 125.45
- LogP: 3.71
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(C2CCN(C(=O)c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5567672
- Molecular weight: 779.26
- Heavy atoms: 55
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.87
- LogP: 6.26
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI-H358 cells assessed as change in phenotypic response
- Assay organism: Homo sapiens
- Assay cell type: NCI-H358
- Target name: NCI-H358
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3781316
- Molecule type: Small molecule
- Molecular weight: 269.13
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.88

## 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: Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3782004
- Molecule type: Small molecule
- Molecular weight: 295.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0