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: Induction of EGFR exon 19 deletion mutant degradation in human HCC827 cells assessed as reduction in AKT phosphorylation up to 100 nM treated 8 hrs post serum starvation measured after 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL4578319
- Molecule type: Unknown
- Molecular weight: 1056.75
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 191.45
- LogP: 8.84
- Rotatable bonds: 24
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

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

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

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4442491
- Molecule type: Unknown
- Molecular weight: 915.46
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 175.84
- LogP: 6.23
- Rotatable bonds: 22
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate preincubated 10 mins followed by substrate addition measured after 20 mins
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL102714
- Preferred name: SB-216763
- Molecule type: Small molecule
- Molecular weight: 371.22
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Nc1ccc2c3c(cccc13)C(=O)NC2=O
- Properties:
- ChEMBL ID: CHEMBL338790
- Molecule type: Small molecule
- Molecular weight: 212.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 1.31
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL414917
- Molecule type: Protein
- Molecular weight: 1041.17
- Heavy atoms: 77
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 10
- TPSA: 308.16
- LogP: 3.49
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL413825
- Molecule type: Protein
- Molecular weight: 2043.19
- Heavy atoms: 149
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 23
- TPSA: 717.03
- LogP: -2.33
- Rotatable bonds: 37
- Ring count: 13
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Pseudomonas putida
- Target type: ORGANISM
- Target organism: Pseudomonas putida

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3286883
- Molecule type: Small molecule
- Molecular weight: 460.66
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.46

## 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: CC(=O)OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3286881
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harboring LMNA fused NTRKA1 G595R mutant
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(S(C)(=O)=O)Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL5071587
- Molecule type: Unknown
- Molecular weight: 419.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.04
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1293; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3889654
- Preferred name: LAROTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane permiablization in drug resistant Candida albicans DF2672R at 4 times MIC after 1 to 2 hrs by SYTOX green dye based spectrofluorometric assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1c(OCC(O)CNC(=N)N)cc2oc3cc(OCC(O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4061123
- Molecule type: Small molecule
- Molecular weight: 640.74
- Heavy atoms: 46
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 242.39
- LogP: 2.12
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.05

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

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

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)CC(O)COc1cc2oc3cc(OCC(O)CN(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4089294
- Molecule type: Small molecule
- Molecular weight: 781.09
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 125.07
- LogP: 8.96
- Rotatable bonds: 27
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Leishmania amazonensis squalene synthase
- Assay organism: Leishmania amazonensis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL258503
- Molecule type: Small molecule
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.82
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CO[C@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL258717
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 1.68
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: S=C(NCCC1=CCCCC1)Nc1ccc(Br)cn1
- Properties:
- ChEMBL ID: CHEMBL93822
- Molecule type: Small molecule
- Molecular weight: 340.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 36.95
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL35033
- Preferred name: EMIVIRINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CXF HT29 cells by propidium iodide-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/[N+]([O-])=N/[C@@H](COC)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2152473
- Preferred name: ELAIOMYCIN H
- Molecule type: Small molecule
- Molecular weight: 259.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.75
- LogP: 1.81
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1150; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: CCCCCC/C=C\[N+]([O-])=N\[C@@H](COC)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2152468
- Preferred name: ELAIOMYCIN
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.89
- LogP: 2.83
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome P450
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)ccc1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4457675
- Molecule type: Unknown
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 1.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 39800; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4475712
- Molecule type: Unknown
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 1.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW1990 cells assessed as inhibition of cell growth measured after 7 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW1990
- Target name: SW1990
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3630; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human Jurkat cells at 500 uM after 48 hrs by MTT 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: CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3109679
- Molecule type: Small molecule
- Molecular weight: 337.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- 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: CCCCOP(=O)(OCCCC)C(N[C@@H](C)c1ccccc1)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL3109677
- Molecule type: Small molecule
- Molecular weight: 447.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.02
- LogP: 6.59
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of phosphodiesterase 3 from human platelets at 1E-7-1E-4M or 1E-6 to 1E-3 M
- Assay organism: Homo sapiens
- Target name: Phosphodiesterase 3
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(=O)NN=C1c1ccc(-n2cnc3c2CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL282765
- Preferred name: TETRAHYDROBENXIMIDAZOLE
- Molecule type: Small molecule
- Molecular weight: 308.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.28
- LogP: 2.61
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
- Properties:
- ChEMBL ID: CHEMBL12831
- Preferred name: IMAZODAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 240.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.28
- LogP: 1.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells by after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Cn2cc(COc3ccc4c(=O)ccoc4c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL2035497
- Molecule type: Small molecule
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20300; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: O=c1ccoc2cc(OCc3cn(Cc4ccc(Cl)cc4Cl)nn3)ccc12
- Properties:
- ChEMBL ID: CHEMBL2035685
- Molecule type: Small molecule
- Molecular weight: 402.24
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse 4T1 cells inoculated orthotopic mouse assessed as change in gross appearance of tumor at 10 mg/kg, ip administered every day measured after 14 days
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## 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: Cc1ccc(S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL5171364
- Molecular weight: 319.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.75
- LogP: 0.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1