jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(cnn2CCCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL307748
- Molecule type: Small molecule
- Molecular weight: 403.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 118.52
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL67026
- Molecule type: Small molecule
- Molecular weight: 375.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.29
- LogP: 2.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as inhibition of cell growth incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]ccc34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5556936
- Molecular weight: 342.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 69.81
- LogP: 5.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## 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 26720; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2ccnc3[nH]ccc23)cc1)Nc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL5563577
- Molecular weight: 346.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 69.81
- LogP: 5.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human FKBP12 expressed in Escherichia coli BL21 DE3 Gold assessed as dissociation constant incubated for 30 mins by competitive fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL413
- Preferred name: SIROLIMUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 914.19
- Heavy atoms: 65
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 195.43
- LogP: 6.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.13; units nM; pChEMBL 9.89

## Query Molecule B
- Canonical SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL269732
- Preferred name: TACROLIMUS ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 804.03
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 178.36
- LogP: 4.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay: The in vitro assay to identify DGAT1 inhibitors uses human DGAT1 enzyme expressed in Sf9 insect cells prepared as microsomes. The reaction was initiated by the addition of the combined substrates 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA and incubated with test compounds and microsomal membranes for 2 hours at room temperature. The assay was stopped by adding 0.5 mg wheat germ agglutinin beads in assay buffer with 1% Brij-35 and 1% 3-cholamidopropyldimethyl-ammonio-1-propane sulfonate. Plates were sealed with TopSeal and incubated for 18 hours to allow the radioactive triglyceride product to come into proximity with the bead.
- Assay organism: Homo sapiens
- Target name: Diacylglycerol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL3233890
- Molecule type: Small molecule
- Molecular weight: 455.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.41
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 275; units nM; pChEMBL 6.56; comment 235349

## Query Molecule B
- Canonical SMILES: O=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL3670335
- Molecule type: Small molecule
- Molecular weight: 473.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.99
- LogP: 5.2
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT15 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)S[C@H](CC=C(C)C)c2cc(OC)c3c(c2OC)/C(=N/O)C=C/C3=N\O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4175824
- Molecule type: Small molecule
- Molecular weight: 526.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 119.17
- LogP: 5.62
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: COc1cc(C(CC=C(C)C)SC(=O)c2ccccc2Cl)c(OC)c2c1/C(=N/O)C=C/C2=N\O
- Properties:
- ChEMBL ID: CHEMBL4176151
- Molecule type: Small molecule
- Molecular weight: 501
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 6.25
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of nitric oxide release in human CCD-841-CoN cells at 100 uM incubated for 150 mins by Griess assay
- Assay organism: Homo sapiens
- Assay cell type: CCD-841CoN
- Target name: CCD-841CoN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)N3CCC[C@H]3C(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3417578
- Molecule type: Small molecule
- Molecular weight: 885.09
- Heavy atoms: 63
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 200.88
- LogP: 7.05
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.13

## 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: CC1(C)CC[C@]2(C(=O)NCC(=O)OCC#CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3417569
- Molecule type: Small molecule
- Molecular weight: 841
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 209.67
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.2

## 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: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
- Assay organism: Rattus norvegicus
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1cc(N2CCN(c3ccccc3F)CC2)c2ccc3ccccc3c2o1
- Properties:
- ChEMBL ID: CHEMBL4450139
- Molecule type: Unknown
- Molecular weight: 374.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.69
- LogP: 4.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3720; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCN(c3cc(=O)oc4c3ccc3ccccc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4473613
- Molecule type: Unknown
- Molecular weight: 386.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.92
- LogP: 4.28
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane assessed as inhibition of vanadate sensitive ATPase activity at 1 uM after 20 mins by colorimetric method
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL269538
- Preferred name: HARMINE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## 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: COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4534001
- Molecule type: Unknown
- Molecular weight: 451.35
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.33
- LogP: 6.27
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Photo-toxicity in mouse Colon 26 cells assessed as reduction in cell surviving fraction at 0.5 Jcm'-2 of continuous illumination with 350 to 700 nm light incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Mus musculus
- Assay cell type: Colon 26
- Target name: Colon 26
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CCC(C)(C)c2cc3c(-c4ccc(C(=S)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4[se]c3cc21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3342237
- Molecule type: Small molecule
- Molecular weight: 629.2
- Heavy atoms: 38
- Hydrogen bond acceptors: 3
- TPSA: 9.49
- LogP: 3.04
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.15

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc4c(cc23)C(C)(C)CCN4C)s1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3342108
- Molecule type: Small molecule
- Molecular weight: 617.19
- Heavy atoms: 37
- Hydrogen bond acceptors: 3
- TPSA: 9.49
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration was evaluated against HSV-2 by using serum starved baby hamster kidney cells in a colorimetric viral yield assay.
- Assay organism: Mesocricetus auratus
- Assay cell type: BHK-21
- Target name: BHK-21
- Target type: CELL-LINE
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@H](CO)CC(C)(C)C)C1(C(=O)O)CCCC1)C(C)(C)C)N(C)C(=O)C(Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL330978
- Molecule type: Small molecule
- Molecular weight: 917.2
- Heavy atoms: 66
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 214.55
- LogP: 4.64
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: T-REx-CHO-K1
- Target name: Relaxin receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)N[C@H]1CN(C)C[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5558834
- Molecular weight: 485.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 2.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## 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(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL5555869
- Molecular weight: 632.59
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.87
- LogP: 5.05
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PROTAC activity at CRBN/GSPT1 in human U-937 cells assessed as degradation of GSPT1 measured after 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Protein cereblon/GSPT1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)cc(NC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1CN1CCC(N2CCOCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5630093
- Molecular weight: 622.17
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.29
- LogP: 3.28
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 176; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Cc1c(Cl)cc(NC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5631081
- Molecular weight: 539.03
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.05
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-468 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
- Properties:
- ChEMBL ID: CHEMBL4284151
- Molecule type: Small molecule
- Molecular weight: 618.83
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 106.17
- LogP: 4.27
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## 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: CCNc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2C(F)(F)F)ccn1
- Properties:
- ChEMBL ID: CHEMBL4281348
- Molecule type: Small molecule
- Molecular weight: 434.85
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.05
- LogP: 6.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition against human recombinant sorbitol dehydrogenase
- Target name: Sorbitol dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2ccnc([C@@H](C)O)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
- Properties:
- ChEMBL ID: CHEMBL36514
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.5
- LogP: 1.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)=O)n3)[C@@H](C)C2)n1
- Properties:
- ChEMBL ID: CHEMBL277816
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 92.18
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.67