jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/BCR-ABL in human K562 cells assessed as increase in BCR-ABL degradation at 100 nM incubated for 6 hrs followed by compound washout measured upto 96 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Protein cereblon/BCR/ABL
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2Cc3c(SCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5279955
- Molecular weight: 890.46
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 156.1
- LogP: 6.59
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## 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: CN1C(=O)CCC(N2Cc3c(SCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5266370
- Molecular weight: 904.48
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 147.31
- LogP: 6.93
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Jurkat cells assessed as inhibition of cell growth measured after 72 hrs by CellTiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL5189667
- Molecular weight: 419.43
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 2.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4066043
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 1.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TRAP1 in human HeLa cells assessed as cytochrome c release at 20 uM after 4 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Heat shock protein 75 kDa, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
- Properties:
- ChEMBL ID: CHEMBL467399
- Preferred name: BIIB021
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 318.77
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.74
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## 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: Nc1nc(Cl)c2cnn(Cc3cc4c(cc3Br)OCO4)c2n1
- Properties:
- ChEMBL ID: CHEMBL4068596
- Molecule type: Small molecule
- Molecular weight: 382.61
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.08
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for Cannabinoid receptor 2
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2C(C1)c1c(cc(CCCCC)c3c1OCCC3)OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL114078
- Molecule type: Small molecule
- Molecular weight: 354.53
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 6.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCCCCc1cc2c(c3c1CCCO3)C1CC(=O)CC[C@H]1C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL109758
- Molecule type: Small molecule
- Molecular weight: 356.51
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Antagonist_Dose_CherryPick_Activity. (Class of assay: confirmatory)
- Assay cell type: HepG2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C#N)c(Nc3cccc(F)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1545865
- Molecule type: Small molecule
- Molecular weight: 293.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.94
- LogP: 4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.79

## 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 AC50; relation >; value 52000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nsc3c(N4CCCCC4C)ncnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1376674
- Molecule type: Small molecule
- Molecular weight: 340.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 51.14
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 LAI reverse transcriptase 41L/67N/70R/215Y/219Q mutant by heteropolymeric DNA polymerase assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL258936
- Molecule type: Small molecule
- Molecular weight: 468.14
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 233.14
- LogP: -0.94
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.29

## 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 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL193952
- Preferred name: ZIDOVUDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 507.18
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 272.67
- LogP: 0.15
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
- Assay organism: Bacillus subtilis
- Target name: DNA polymerase III PolC-type
- Target type: SINGLE PROTEIN
- Target organism: Bacillus subtilis (strain 168)

## Reference Molecule A
- Canonical SMILES: CCc1cc(Nc2nc(O)c3c(ncn3CCCCCO)n2)ccc1C
- Properties:
- ChEMBL ID: CHEMBL183615
- Molecule type: Small molecule
- Molecular weight: 355.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.09
- LogP: 3.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: COCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
- Properties:
- ChEMBL ID: CHEMBL181909
- Molecule type: Small molecule
- Molecular weight: 410.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.09
- LogP: 4.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibitory effect against Gamma-amino-N-butyrate transaminase from pig brain
- Assay organism: Sus scrofa
- Target name: 4-aminobutyrate aminotransferase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: NC/C=C(\CF)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL353363
- Molecule type: Small molecule
- Molecular weight: 133.12
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: -0.07
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: NC/C=C(\CO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL349501
- Molecule type: Small molecule
- Molecular weight: 131.13
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: -1.05
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKO-007 cells after 10 days
- Assay organism: Homo sapiens
- Assay cell type: SKO-007
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3414623
- Molecule type: Small molecule
- Molecular weight: 574.77
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.54
- LogP: 5.53
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 855; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL5197760
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.87
- LogP: 1.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in pancreatic acinar cell
- Assay organism: Cavia porcellus
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL112307
- Molecule type: Small molecule
- Molecular weight: 441.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.6
- LogP: 4.41
- Rotatable bonds: 14
- 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 = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.1; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL349640
- Molecule type: Small molecule
- Molecular weight: 429.56
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 102.5
- LogP: 4.34
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HepG2 cells assessed as upregulation of Bid expression at 0.2 uM after 24 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCc2cc3c(=O)c4ccccc4oc3c(O)c2O1
- Properties:
- ChEMBL ID: CHEMBL2387036
- Preferred name: DIHYDRO-12-HYDROXY-2,2-DIMETHYL-2H,6H-PYRANO[3,2-B]XANTHEN-6-ONE
- Molecule type: Small molecule
- Molecular weight: 296.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 3.76
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.64

## 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: Cc1ccc2c(=O)c3cccc(CC(=O)OCCCCCCOc4c5c(cc6c(=O)c7ccccc7oc46)CCC(C)(C)O5)c3oc2c1C
- Properties:
- ChEMBL ID: CHEMBL4163041
- Molecule type: Small molecule
- Molecular weight: 660.76
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.18
- LogP: 8.65
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged PRKCZ (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Protein kinase C zeta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1353; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.9
## 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 reduction in cell viability incubated for 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: C=C1C(=O)[C@]23[C@H](OC(=O)c4cc5c(OC)c(OC)c(OC)cc5[nH]4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4535263
- Molecule type: Unknown
- Molecular weight: 597.66
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 156.77
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)CCC(=O)NCc4cn(-c5ccc(Cl)cc5)nn4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4538402
- Molecule type: Unknown
- Molecular weight: 655.15
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 173.1
- LogP: 2.26
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
- Assay organism: Homo sapiens
- Target name: Receptor-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nc(-c2ccc3scnc3c2)c(C(N)=O)c1N
- Properties:
- ChEMBL ID: CHEMBL4561931
- Molecule type: Unknown
- Molecular weight: 287.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.82
- LogP: 1.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CC(C)(C)n1nc(-c2ccc3scnc3c2)c(C(N)=O)c1N
- Properties:
- ChEMBL ID: CHEMBL4437124
- Molecule type: Unknown
- Molecular weight: 315.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.82
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 assessed as growth inhibition by lactate dehydrogenase assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C/C=C1/CN2CC[C@]34c5ccccc5N5C(=O)[C@H]6[C@@H](O)[C@H]7[C@@H]8N(c9ccccc9[C@@]89CCN8C/C(=C/C)[C@@H]7C[C@H]89)[C@@H]6[C@H]([C@H]53)[C@H]1C[C@H]24
- Properties:
- ChEMBL ID: CHEMBL3261931
- Molecule type: Small molecule
- Molecular weight: 612.82
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.26
- LogP: 4.48
- Rotatable bonds: 0
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: C/C=C1/CN2[C@@H](C3=C[C@@H]4[C@@H]5N(C3=O)c3ccccc3[C@@]53CCN5C/C(=C/C)[C@@H]4C[C@H]53)C[C@@]34c5ccccc5N5C6=C7[C@H]8C[C@@H]9N(CC[C@@]9%10c9ccccc9N(C6=C([C@H]1C[C@H]23)[C@H]54)[C@@H]7%10)C/C8=C/C
- Properties:
- ChEMBL ID: CHEMBL3261932
- Molecule type: Small molecule
- Molecular weight: 867.15
- Heavy atoms: 66
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 36.51
- LogP: 8.52
- Rotatable bonds: 1
- Ring count: 18
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.22