jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Homo sapiens (human) cyclophilin A PPIase activity expressed in Escherichia coli BL21(DE3) using Suc-AAPF-pNA as substrate measured after 6 secs for 20 secs by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)c1
- Properties:
- ChEMBL ID: CHEMBL443992
- Molecule type: Small molecule
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.36
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## 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: CCN(CC)c1nc(C)cc(NC(=S)Nc2cccc(Br)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2234402
- Molecule type: Small molecule
- Molecular weight: 394.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.08
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of microtubule depolymerization in human KB cells at 1 uM after 6 hrs by immunofluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## 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: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Immunogenicity in human PBL T cells assessed as increase in IL-5 production at 62.5 or 125 ug/ml incubated for 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: T-cell
- Target name: T-cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4580913
- Molecule type: Unknown
- Molecular weight: 2846.51
- Heavy atoms: 201
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1152.34
- LogP: -9.37
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4440629
- Molecule type: Unknown
- Molecular weight: 2846.51
- Heavy atoms: 201
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1152.34
- LogP: -9.37
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human 518A2 cells measured after 96 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: 518A2
- Target name: 518A2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6ccccc6Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4472414
- Molecule type: Unknown
- Molecular weight: 611.26
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 8.72
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.26

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL201515
- Preferred name: MASLINIC ACID
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.2
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in phosphate buffer at pH 7.4 assessed as compound remaining measured upto 400 mins in presence of GSH by HPLC method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCSSCCCCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O.N
- Properties:
- ChEMBL ID: CHEMBL5632414
- Molecular weight: 640.89
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 171.9
- LogP: 7.17
- Rotatable bonds: 28
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.04

## 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 %; comment Stable

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCSSCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O.N
- Properties:
- ChEMBL ID: CHEMBL5632941
- Molecular weight: 598.81
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 171.9
- LogP: 6
- Rotatable bonds: 25
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
- Assay organism: Homo sapiens
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL214719
- Molecule type: Small molecule
- Molecular weight: 527.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.42
- LogP: 7.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.5; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL516464
- Molecule type: Small molecule
- Molecular weight: 442.95
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.43
- LogP: 6.89
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
- Assay organism: Cavia porcellus
- Assay tissue: Cerebral cortex
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
- Properties:
- ChEMBL ID: CHEMBL141209
- Molecule type: Small molecule
- Molecular weight: 323.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CCCCN1CCC2(CC1)OC(OC)Cc1ccncc12
- Properties:
- ChEMBL ID: CHEMBL3309609
- Molecule type: Small molecule
- Molecular weight: 290.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.59
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN/FGFR2 in human KATO III stomach cancer cell line assessed as FGFR2 degradation measured for 6 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: KATO III stomach cancer cell line
- Target name: Protein cereblon/FGFR2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(C)C6=O)C7=O)CC5)CC4)cc3)ncn2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5410465
- Molecular weight: 913.82
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 190.16
- LogP: 5.52
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## 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(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)ncn2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5403145
- Molecular weight: 899.79
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 198.95
- LogP: 5.18
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human androgen receptor expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
- Properties:
- ChEMBL ID: CHEMBL1934431
- Molecule type: Small molecule
- Molecular weight: 384.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.37
- LogP: 5.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(C#N)cc2)c(C#N)cn1Cc1cnc(Cl)c(CO)c1
- Properties:
- ChEMBL ID: CHEMBL1934447
- Molecule type: Small molecule
- Molecular weight: 362.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.63
- LogP: 3.8
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to beta amyloid plaques in brain sections of TgC57 transgenic mouse transfected with APP and PS1 double mutant after 10 mins using thioflavin-S stain
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Ic1ccc2nc(-c3ccc(-c4cccs4)s3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1092056
- Molecule type: Small molecule
- Molecular weight: 425.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 12.89
- LogP: 6.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## 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: c1csc(-c2ccc(-c3nc4ccccc4s3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL1089499
- Molecule type: Small molecule
- Molecular weight: 299.44
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 12.89
- LogP: 5.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4561005
- Molecule type: Unknown
- Molecular weight: 656.52
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 193.79
- LogP: -0.29
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.18

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4571760
- Molecule type: Unknown
- Molecular weight: 694.53
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 222.47
- LogP: -0.98
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse P388 cells after 3 days
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)CC[C@@]1(C)[C@H]2CC[C@H](C)[C@]1(CC[C@@]1(C)[C@@H](C)CC[C@@H]3OC(C)(C)[C@]4(O)CC[C@@]31O4)O2
- Properties:
- ChEMBL ID: CHEMBL507961
- Preferred name: SODWANONE I
- Molecule type: Small molecule
- Molecular weight: 490.73
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 6.2
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC1=C(CC[C@@H]2[C@H](C)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC1=O
- Properties:
- ChEMBL ID: CHEMBL451996
- Preferred name: SODWANONE H
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 6.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CXCL10 gene expression in IFN-gamma-stimulated human keratinocytes
- Assay organism: Homo sapiens
- Assay cell type: Keratinocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2cc(OC(F)F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5093352
- Molecule type: Unknown
- Molecular weight: 451.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.17
- LogP: 3.78
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c([S@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4117512
- Molecule type: Small molecule
- Molecular weight: 345.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.09
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In-vivo inhibition of STING/IRF3/NF-kappaB activation in liver septic mouse model assessed as reduction in IkappaB-alpha phosphorylation at 1 to 9 mg/kg, ip pretreated with compound for 3 days followed by LPS-induction and measured after 2 hrs by Western blotting analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL3593839
- Molecule type: Small molecule
- Molecular weight: 358.09
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.38
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4463287
- Molecule type: Unknown
- Molecular weight: 506.73
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.31
- LogP: 6.35
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1