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: Ability to displace [3H]methylscopolamine ([3H]NMS) from mouse cerebral cortex
- Assay organism: Mus musculus
- Assay tissue: Cerebral cortex
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL517712
- Preferred name: ATROPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 289.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 1.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: O=C1CCCN1CC#CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL7634
- Preferred name: OXOTREMORINE
- Molecule type: Small molecule
- Molecular weight: 206.29
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 0.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Enterococcus faecalis ATCC 29212 after 24 hrs by agar dilution method
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: Nn1c(Cc2cccs2)nn(CC(=O)N/N=C/c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3323539
- Molecule type: Small molecule
- Molecular weight: 356.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.3
- LogP: 0.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Cn1nc(Cc2cccs2)n(/N=C/c2ccco2)c1=O)N/N=C/c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3323547
- Molecule type: Small molecule
- Molecular weight: 424.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 119.92
- LogP: 1.92
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human blood after 2 to 4 hrs by LC-MS method
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: c1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4127539
- Molecule type: Small molecule
- Molecular weight: 455.6
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 49.39
- LogP: 4.94
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: FC1CCN(Cc2ccc(C3CCC4(CC3)OOC3(OO4)C4CC5CC(C4)CC3C5)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4126164
- Molecule type: Small molecule
- Molecular weight: 471.61
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 6.04
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1
- Properties:
- ChEMBL ID: CHEMBL3793268
- Molecule type: Small molecule
- Molecular weight: 532.99
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 126.41
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1410; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL3792866
- Molecule type: Small molecule
- Molecular weight: 575.01
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 107.97
- LogP: 2.81
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation at 20 to 40 uM after 24 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3nnc(S)n3-c3cccc4ccccc34)[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL562334
- Molecule type: Small molecule
- Molecular weight: 399.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.62
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## 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: O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL564708
- Molecule type: Small molecule
- Molecular weight: 415.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.24
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine at 100 uM by fluorimetric method
- Assay organism: Homo sapiens
- Assay cell type: BTI-TN-5B1-4
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc2ccccc2oc1=O)N(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL472075
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.52
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C#CCNC(=O)c1cc2ccccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL451865
- Molecule type: Small molecule
- Molecular weight: 227.22
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 1.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4794121
- Molecule type: Unknown
- Molecular weight: 1108.7
- Heavy atoms: 79
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 382.26
- LogP: 0.77
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.51
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.51

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3cccc4ccccc34)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4776340
- Molecule type: Unknown
- Molecular weight: 1150.36
- Heavy atoms: 84
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 382.26
- LogP: 1.78
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human Gonadotropin-releasing hormone receptor
- Assay organism: Homo sapiens
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)c4cnccn4)cc3c2OCC[C@@H]2CCCCN2)c1
- Properties:
- ChEMBL ID: CHEMBL46312
- Molecule type: Small molecule
- Molecular weight: 532.04
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.26
- LogP: 5.83
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccncn1)c1cc2c(OCC[C@@H]3CCCCN3)c(-c3ccc(Cl)c(Cl)c3)c(O)nc2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL45784
- Molecule type: Small molecule
- Molecular weight: 572.88
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.26
- LogP: 6.52
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP13
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1779630
- Molecule type: Small molecule
- Molecular weight: 468.94
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.69
- LogP: 2.23
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL1770629
- Molecule type: Small molecule
- Molecular weight: 482.97
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.69
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2070871
- Molecule type: Small molecule
- Molecular weight: 376.89
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 37.05
- LogP: 6.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: Clc1ccccc1C(Nc1ccccc1)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2070878
- Molecule type: Small molecule
- Molecular weight: 332.83
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 6.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Placenta growth factor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC(C)(C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1689483
- Molecule type: Small molecule
- Molecular weight: 2530.92
- Heavy atoms: 178
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 34
- TPSA: 893.53
- LogP: -4.15
- Rotatable bonds: 59
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1689460
- Molecule type: Small molecule
- Molecular weight: 2289.78
- Heavy atoms: 160
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 31
- TPSA: 758.75
- LogP: -1.4
- Rotatable bonds: 53
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RS4:11 cells expressing high level of Bcl-2 and Bcl-xL after 72 hrs by annexin V-FITC and propidium iodide staining
- Assay organism: Homo sapiens
- Assay cell type: RS4-11
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(C)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1269076
- Molecule type: Small molecule
- Molecular weight: 642.7
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.2
- LogP: 6.79
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.16

## 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 EC50; relation =; value 3080; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccccc3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1269075
- Molecule type: Small molecule
- Molecular weight: 614.65
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.2
- LogP: 6.17
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Protein kinase C delta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## 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 % Ctrl; relation =; value 109; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by CCK8 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: COc1ccc(-c2cnn(C)c2-c2cc(OC)c(OC)c(OC)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4291076
- Molecule type: Small molecule
- Molecular weight: 372.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.74
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 112.8; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4277522
- Molecule type: Small molecule
- Molecular weight: 372.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.74
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.43