jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Growth regulatory activity in Cucumis sativus assessed as complete inhibition of stem growth at 1000 ppm after 10 days
- Assay organism: Cucumis sativus
- Target name: Cucumis sativus
- Target type: ORGANISM
- Target organism: Cucumis sativus

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC[C@@](C)(O)[C@@H]1[C@H]1OC(=O)C(CCl)=C1CC2
- Properties:
- ChEMBL ID: CHEMBL504305
- Molecule type: Small molecule
- Molecular weight: 284.78
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.8
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.59

## 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: C[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C)CCC[C@@](C)(O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL477715
- Molecule type: Small molecule
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.52
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Allosteric activation of integrin alphaVbeta3 receptor in human MSR3 cell membranes assessed as increase in monoclonal antibody LM609 binding at 500 uM incubated for 90 mins by flow cytometry
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL429876
- Preferred name: CILENGITIDE
- Molecule type: Protein
- Max clinical phase: 3
- Molecular weight: 588.67
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 235.91
- LogP: -1.97
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## 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: N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL4171425
- Molecule type: Small molecule
- Molecular weight: 545.58
- Heavy atoms: 37
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 9
- TPSA: 273.8
- LogP: -5.53
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Jurkat cells assessed as early apoptotic cells at 50 to 500 nM after 24 to 48 hrs by annexin V/FITC and propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)n2nc(Nc3ccc(C)c(C)c3)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3318075
- Molecule type: Small molecule
- Molecular weight: 397.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.52
- LogP: 2.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## 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(=O)n2nc(Nc3ccc(C)cc3)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3318073
- Molecule type: Small molecule
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.52
- LogP: 2.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HT-29 cells assessed as growth inhibition at 10 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OB(c2ccc(N(CCBr)CCOS(C)(=O)=O)cc2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL3289665
- Molecule type: Small molecule
- Molecular weight: 448.19
- Heavy atoms: 26
- Hydrogen bond acceptors: 6
- TPSA: 65.07
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.35

## 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)OB(c2ccc(N(CCCl)CCCl)cc2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL3289661
- Molecule type: Small molecule
- Molecular weight: 344.09
- Heavy atoms: 22
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against african green monkey Vero cells by colorimetric assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1OC(c2ccc(F)cc2[N+](=O)[O-])=N[C@@H]1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1088648
- Molecule type: Small molecule
- Molecular weight: 358.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 91.03
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38100; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1088652
- Molecule type: Small molecule
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against icmt-positive MEF cells after 5 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)CCSC/C=C(\C)CCn1cc(CCc2ccc(-c3ccccc3)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2035530
- Molecule type: Small molecule
- Molecular weight: 449.62
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 5.36
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: COC(=O)CCSC/C=C(\C)CCn1cc(-c2cccc3ccccc23)nn1
- Properties:
- ChEMBL ID: CHEMBL2035523
- Molecule type: Small molecule
- Molecular weight: 395.53
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of antigen presentation in mouse B cells
- Assay organism: Mus musculus
- Assay cell type: B
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
- Properties:
- ChEMBL ID: CHEMBL249915
- Molecule type: Small molecule
- Molecular weight: 407.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.06
- LogP: 1.6
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL222649
- Molecule type: Small molecule
- Molecular weight: 527.69
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H1975 cells after 10 to 14 days by crystal violet staining based clonogenic survival assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2335143
- Molecule type: Small molecule
- Molecular weight: 295.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- 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: CC(=O)Oc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2335153
- Molecule type: Small molecule
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.56
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RIPK3 HTRF Kinase Assay: The assays were performed in black 1536-well plates. The final assay volume of 2 μl contained a mixture of a fluorescently labeled HTRF probe, Terbium (Tb) labeled anti-GST antibody, RIPK3, and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.01% Brij35, 4 mM DTT, and 50 μg/mL BSA). The reaction was incubated at room temperature for 60 min. and was analyzed on an Envision plate reader.Inhibition data were calculated by comparison to background control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay is RIPK3, 1 nM; HTRF probe, 23 nM; 0.2 nM Tb anti-GST; and DMSO, 0.5%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at seven concentrations, in singlet. IC50 values were derived by non-linear regression analysis.
- Assay organism: Homo sapiens
- Target name: Receptor-interacting serine/threonine-protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(c1ccccc1)n1c2c(c(-c3ccc(F)cc3)c1-c1ccncc1)C(=O)NCC2
- Properties:
- ChEMBL ID: CHEMBL5755217
- Molecular weight: 411.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 5.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7550; units nM; pChEMBL 5.12; comment 785179

## Query Molecule B
- Canonical SMILES: Nc1cccc(-c2c3c(n(Cc4ccc(Cl)cc4F)c2-c2ccncc2)CCNC3=O)c1
- Properties:
- ChEMBL ID: CHEMBL5956126
- Molecular weight: 446.91
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.94
- LogP: 4.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 22Rv1 cells assessed as reduction in cell growth incubated for 96 hrs by propidium iodide based 2D monolayer assay
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(CSc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4468591
- Molecule type: Unknown
- Molecular weight: 526.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.47
- LogP: 6.75
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13100; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: CC(O)(COc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4469293
- Molecule type: Unknown
- Molecular weight: 510.36
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.7
- LogP: 6.04
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
- Assay organism: Torpedo californica
- Assay tissue: Electric organ
- Target name: Acetylcholine receptor
- Target type: PROTEIN COMPLEX
- Target organism: Torpedo californica

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]13O[C@H]23
- Properties:
- ChEMBL ID: CHEMBL301363
- Molecule type: Small molecule
- Molecular weight: 476.48
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 129.63
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25118.86; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
- Properties:
- ChEMBL ID: CHEMBL299183
- Molecule type: Small molecule
- Molecular weight: 476.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 137.33
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL5922741
- Molecular weight: 837.94
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 193.44
- LogP: 5.72
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.19

## 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 42354; units nM; pChEMBL 4.37; comment 1290529

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C[C@H](N)C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5842146
- Molecular weight: 810.92
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 221.23
- LogP: 4.14
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-MEL-28 cells after 72 hrs by resazurin dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-28
- Target name: SK-MEL-28
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OB(c2ccc(CONC(=O)/C=C/c3cccc(S(=O)(=O)Nc4ccccc4)c3)cc2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4285950
- Molecule type: Small molecule
- Molecular weight: 534.44
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.96
- LogP: 4.05
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 678; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4214583
- Molecule type: Small molecule
- Molecular weight: 461.61
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 80.75
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## 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: 0.15

Answer: 6.11