jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type breakpoint cluster region-Abelson tyrosine kinase (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNC(=O)Nc1nc2ccc(-c3ccccc3OCC)cc2s1
- Properties:
- ChEMBL ID: CHEMBL2347711
- Molecule type: Small molecule
- Molecular weight: 341.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.03; units nM; pChEMBL 10.52

## Query Molecule B
- Canonical SMILES: CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1
- Properties:
- ChEMBL ID: CHEMBL2347710
- Molecule type: Small molecule
- Molecular weight: 327.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 10.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: VEGFR2 Enzyme Inhibition: The inhibitory activities of compounds of the invention against VEGFR2 (VEGFR2 Kinase Enzyme System: Promega), were evaluated by mixing the VEGFR2 protein (1.56 ng/mL, 2 μL), substrate (Poly (4:1 Glu4, Tyr1), 100 ng/mL, 2 μL) with the test compound (2 μL at either 3 μM, 0.67 μM, 0.15 μM, 0.03 μM, 0.01 μM, 0 μM, 0 μM or 0 μM) for 90 min at 25° C. The kinase reaction was initiated by adding ATP (50 μM, 2 μL) and the mixture was incubated for 1 hr at 25° C. ADP-Glo reagent was added for 40 min (8 μL) then development reagent (16 μL) was added for 40 min prior to detection in a microplate reader (EnVision® Multilabel Reader, Perkin Elmer).
- 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: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)NOCCN2CCN(C)CC2)c(F)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5904812
- Molecular weight: 573.63
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 112.24
- LogP: 3.45
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 44.5; units nM; pChEMBL 7.35; comment 1061052

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c(cc1C)/C(=C(/Nc1ccc(C(=O)NOCCCN3CCC(OC)CC3)cc1)c1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5990882
- Molecular weight: 598.7
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.23
- LogP: 4.88
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3621234
- Molecule type: Small molecule
- Molecular weight: 293.75
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 4.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 572; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1783991
- Molecule type: Small molecule
- Molecular weight: 328.2
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 5.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Calcium flux into brain synaptosomes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCC(C)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)C(=N)N)cc1.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL103284
- Molecule type: Small molecule
- Molecular weight: 433.62
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 107.48
- LogP: 4.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Br.CCC(C)c1ccc(N2C(N)=NCC2c2ccc(C(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL554684
- Molecule type: Small molecule
- Molecular weight: 416.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.62
- LogP: 5.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Titin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 52.2; units nM; pChEMBL 7.28

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Solute carrier organic anion transporter family member 2B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## 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: O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL421
- Preferred name: SULFASALAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 141.31
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12
- Properties:
- ChEMBL ID: CHEMBL16643
- Molecule type: Small molecule
- Molecular weight: 295.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.21
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 31.62; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL342059
- Molecule type: Small molecule
- Molecular weight: 255.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.06
- LogP: 0.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards dopamine receptor D2 was determined
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CC2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL193577
- Molecule type: Small molecule
- Molecular weight: 369.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.94; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL148627
- Molecule type: Small molecule
- Molecular weight: 345.85
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL3353414
- Molecule type: Small molecule
- Molecular weight: 355.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 323; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: COc1cccc(CCn2c3c(c4c(OCCCCCCOc5ccc6c(c5)-c5c(c7c(n5CCc5ccccc5)CC(C)CC7=O)C6=O)cccc42)C(=O)c2ccccc2-3)c1
- Properties:
- ChEMBL ID: CHEMBL4876781
- Molecule type: Unknown
- Molecular weight: 823
- Heavy atoms: 62
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.76
- LogP: 11.14
- Rotatable bonds: 16
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of glutamate-evoked (10 uM) [Ca2+] mobilization in mGluR1-alpha expressed-CHO cells.
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)C12CC1/C(=N\O)c1ccccc1O2
- Properties:
- ChEMBL ID: CHEMBL164770
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.92
- LogP: 2.65
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CN(C(=O)C12CC1/C(=N\O)c1ccccc1O2)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL165828
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pseudomonas aeruginosa N-terminal His6-tagged FabG expressed in Escherichia coli BL21 (DE3) using AcAcCoA as substrate assessed as NADPH consumption measured for 6 to 10 mins in presence of NADPH by spectrophotometric analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Br)cc1C(=O)O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4783546
- Molecule type: Unknown
- Molecular weight: 326.17
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2ccnn12
- Properties:
- ChEMBL ID: CHEMBL4777930
- Molecule type: Unknown
- Molecular weight: 327.2
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombinantly expresses mtAeq (mitochondrial aequorin). Antagonism against the adrenoreceptor α2A was tested using a recombinant human α2A-Gα16 receptor fusion protein CHO cell line (PerkinElmer Life Sciences) which additionally also recombinantly expresses mtAeq. Antagonism against the adrenoreceptor α2B was tested using a recombinant human α2B receptor CHO cell line (PerkinElmer Life Sciences) which additionally also recombinantly expresses mtAeq. Antagonism against the adrenoreceptor α2C was tested using a recombinant human α2C receptor CHO cell line which additionally also recombinantly expresses a chimaric G protein (Gαqi3) and mtOb (mitochondrial obelin).The cells were cultivated at 37° C. and 5% CO2 in Dulbecco's modified Eagle's Medium/NUT mix F12 with L-glutamine which additionally contains 10% (v/v) inactivated foetal calf serum, 1 mM sodium pyruvate, 0.9 mM sodium bicarbonate, 50 U/ml penicillin, 50 μg/ml streptomycin, 2.5 μg/ml amphotericin B and 1 mg/ml Geneticin. The cells were passaged with enzyme-free Hank's-based cell dissociation buffer. All cell culture reagents used were from Invitrogen (Carlsbad, USA).
- Assay organism: Homo sapiens
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNc1ccc(C(=O)N2CCC(N3CCc4ccc(F)cc4C3)CC2)cn1
- Properties:
- ChEMBL ID: CHEMBL5933241
- Molecular weight: 412.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 2.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89; comment 621373

## Query Molecule B
- Canonical SMILES: COC1CCN(c2ccc(C(=O)N3CCC(N4CCc5cc(F)ccc5C4)CC3)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL5982928
- Molecular weight: 438.55
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)NCCCCN1CCN(c2ccccc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL2165679
- Molecule type: Small molecule
- Molecular weight: 319.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 2.12
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 38.6; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL125916
- Molecule type: Small molecule
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.6
- LogP: 3.51
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at VHL/EGFR exon 19 deletion mutant in human HCC827 cells assessed as reduction in AKT phosphorylation up to 10 uM treated 8 hrs post serum starvation measured after 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: von Hippel-Lindau disease tumor suppressor/EGFR
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4587573
- Molecule type: Unknown
- Molecular weight: 934.53
- Heavy atoms: 65
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 186.36
- LogP: 7.39
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL4529558
- Molecule type: Unknown
- Molecular weight: 1056.75
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 191.45
- LogP: 8.84
- Rotatable bonds: 24
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1