jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as inhibition of cell growth incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5404090
- Molecular weight: 434.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.91
- LogP: 5.25
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc3occ(CN4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4863608
- Molecule type: Unknown
- Molecular weight: 421.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.19
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial IMP-1 (unknown origin) expressed in Escherichia coli EXPRESS BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-visible spectrophotometry
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL5288636
- Molecular weight: 452.54
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 131.51
- LogP: 2.99
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## 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 Ki; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H](CCCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL5284618
- Molecular weight: 466.57
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 131.51
- LogP: 3.38
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human TBK1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase TBK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 3845.71; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
- Properties:
- ChEMBL ID: CHEMBL3337846
- Molecule type: Small molecule
- Molecular weight: 347.28
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.47
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL3337845
- Molecule type: Small molecule
- Molecular weight: 527.39
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.46
- LogP: 4.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL2047407
- Molecule type: Small molecule
- Molecular weight: 512.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.43
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL2047412
- Molecule type: Small molecule
- Molecular weight: 452.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 4.3
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin-like activity of 20S proteasome in rabbit 20S proteasome pre-incubated for 10 mins before Suc-Leu-Leu-Val-Tyr-AMC substrate addition and measured after 2 hrs by fluorescence assay
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(/N=N/c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4091522
- Molecule type: Small molecule
- Molecular weight: 644.67
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.61
- LogP: 7.95
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of lysosomal defects in Sanfilippo-B patient derived human fibroblast cells assessed as reduction in accumulation of enlarged LAMP1-positive lysosomal structures within the cytoplasm at 20 uM incubated for 48 hrs by LAMP1 staining based indirect immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: Fibroblast
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO.Cl
- Properties:
- ChEMBL ID: CHEMBL5430923
- Molecular weight: 325.88
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: 0.92
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.47

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.Cl
- Properties:
- ChEMBL ID: CHEMBL1329690
- Molecule type: Small molecule
- Molecular weight: 255.74
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: -1.03
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorogenic Inhibition Assay: Boc-Lys(Ac)-7-amino-4-methylcoumarin (Boc-Lys(Ac)-AMC) was used as substrate for the HDAC assays. Substrate solution was prepared as follow: Boc(Lys-Ac)-AMC was dissolved in DMSO and diluted with HDAC buffer (15 mM Tris-HCl [pH 8.1], 250 Î¼M EDTA, 250 mM NaCl, 10% glycerol) to give 1 mM solutions containing 1.7% DMSO. Trypsin was used to stop the reaction, releasing free AMC. The trypsin solution was prepared as follow: trypsin was dissolved in HDAC buffer to give a concentration of 10 mg/mL. Release of AMC was monitored by measuring the fluorescence at 460 nm (lex=390 nm) with a microplate reader (SpectraMax Gemini) at 37° C. The AMC signals were recorded against a blank with buffer, substrate and trypsin but without the enzyme. All experiments were carried out at least in triplicate. For HDAC inhibition assays, inhibitor diluted in 50 μL of HDAC buffer was mixed with 10 μL of diluted enzyme solution in HDAC buffer at room temperature. The HDAC reaction was started by adding 40 μL of substrate solution in HDAC buffer followed by 30 min of incubation with stirring at 37° C. The reaction was stopped by adding 100 μL, of trypsin solution. After a 10 min incubation with stirring at 37° C., the release of AMC was monitored by measuring the fluorescence.
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(O)(CC)COc1ccc(C(CC)(CC)c2ccc(OCC(=O)NO)c(C)c2)cc1C
- Properties:
- ChEMBL ID: CHEMBL3950790
- Molecule type: Small molecule
- Molecular weight: 457.61
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.02
- LogP: 5.22
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29900; units nM; pChEMBL 4.52; comment 423753

## Query Molecule B
- Canonical SMILES: CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3943758
- Molecule type: Small molecule
- Molecular weight: 457.61
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.02
- LogP: 5.08
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using testosterone substrate by LC-MS/MS method
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## 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 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tPMET complex in human HL60 cells after 30 mins by WST-1/mPMS reduction assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC1=C(OC)C(=O)C(CCCCCCCCCC[N+](C)(Cc2ccccc2)Cc2ccccc2)=C(C)C1=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL2323215
- Molecule type: Small molecule
- Molecular weight: 659.65
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.32
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COC1=C(OC)C(=O)C(CCCCCCCCCCn2cc[n+](Cc3ccccc3)c2)=C(C)C1=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2323214
- Molecule type: Small molecule
- Molecular weight: 559.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.41
- LogP: 2.31
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in HASMC assessed as cell viability using calcein AM and ethidium homodimer-1 by LIVE/DEAD assay
- Assay organism: Homo sapiens
- Assay cell type: HASMC
- Target name: HASMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNc1ccc([N+](=O)[O-])c(NCCCCCCCC)c1
- Properties:
- ChEMBL ID: CHEMBL2348020
- Molecule type: Small molecule
- Molecular weight: 377.57
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.2
- LogP: 7.14
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.17

## 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: CCCCCCNc1cccc(NCCCCCC)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2347794
- Molecule type: Small molecule
- Molecular weight: 321.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.2
- LogP: 5.58
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against ER negative human MCF10A cells treated every 2 days for 4 days measured post last dose by CellTiter-Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2137046
- Molecule type: Small molecule
- Molecular weight: 387.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCCCC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4237922
- Molecule type: Small molecule
- Molecular weight: 502.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.03
- LogP: 5.92
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1cc2ncnc(NC3=CC(=O)C(SC)=CC3=O)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3706830
- Molecule type: Small molecule
- Molecular weight: 401.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 99.64
- LogP: 2.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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 43.3; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: COCCOc1cc2ncnc(NC3=CC(=O)C(C)=CC3=O)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3706833
- Molecule type: Small molecule
- Molecular weight: 369.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 99.64
- LogP: 2.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLM-13 cells
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4760819
- Molecule type: Unknown
- Molecular weight: 374.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.98
- LogP: 5.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.53

## 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 IC50; relation =; value 128; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CONC(=O)c1c(C)c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4744558
- Molecule type: Unknown
- Molecular weight: 404.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.05