jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
- Assay organism: Homo sapiens
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@@]2([C@H](O)C1)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4450320
- Molecule type: Unknown
- Molecular weight: 292.42
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27200; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
- Properties:
- ChEMBL ID: CHEMBL4566781
- Molecule type: Unknown
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BJ cells incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: BJ
- Target name: BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(Br)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2035906
- Molecule type: Small molecule
- Molecular weight: 535.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 7.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21800; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(Br)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4445087
- Molecule type: Unknown
- Molecular weight: 533.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 7.67
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of immobilized rabbit skeletal muscle alpha-actin interaction with cofilin at 56 uM pretreated for 30 mins followed by cofilin addition measured after 1 hr by pull-down assay
- Assay organism: Oryctolagus cuniculus
- Target name: Actin, alpha skeletal muscle
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CO[C@H]1[C@H](O[C@H]2/C=C\C=C\c3coc(n3)[C@H](C)[C@H](OC)C[C@@H](O)/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)C[C@@H](C)O)OC(=O)\C=C/C=C/C=C\C(C)=C\[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC
- Properties:
- ChEMBL ID: CHEMBL4522174
- Molecule type: Unknown
- Molecular weight: 866.1
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 179.4
- LogP: 6.88
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## 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: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
- Properties:
- ChEMBL ID: CHEMBL411879
- Preferred name: LATRUNCULIN B
- Molecule type: Small molecule
- Molecular weight: 395.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.86
- LogP: 3.3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for inhibition of human splenocyte proliferation by [3H]thymidine incorporation
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=CC1C)C(C)C)C(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL108730
- Molecule type: Small molecule
- Molecular weight: 747.98
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 173.94
- LogP: 2.91
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 10.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
- Properties:
- ChEMBL ID: CHEMBL179476
- Molecule type: Small molecule
- Molecular weight: 488.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.61
- LogP: 7.84
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.23

## 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 5.11; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL362200
- Molecule type: Small molecule
- Molecular weight: 444.75
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.4
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Brucella suis carbonic anhydrase I by spectrophotometry at pH 8.3
- Assay organism: Brucella suis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL26
- Preferred name: SULPIRIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 341.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.73
- LogP: 0.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL6633
- Molecule type: Small molecule
- Molecular weight: 265.3
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.99
- LogP: 0.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Stenotrophomonas maltophilia metallo-beta-lactamase L1 after 5 mins
- Assay organism: Stenotrophomonas maltophilia
- Target name: Beta-lactamase L1
- Target type: SINGLE PROTEIN
- Target organism: Stenotrophomonas maltophilia

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(O)ccc2nc3c(C(=O)O)cccc3nc12
- Properties:
- ChEMBL ID: CHEMBL3234716
- Molecule type: Small molecule
- Molecular weight: 298.25
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.61
- LogP: 1.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(SCC(NC(C)=O)C(=O)OC)cc2nc3c(C(=O)O)cccc3nc12
- Properties:
- ChEMBL ID: CHEMBL3234717
- Molecule type: Small molecule
- Molecular weight: 457.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 144.78
- LogP: 2.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Phytotoxicity against Trifolium pratense (red clover) assessed as inhibition of shoot development during seeding stage after 120 hr
- Assay organism: Trifolium pratense
- Target name: Trifolium pratense
- Target type: ORGANISM
- Target organism: Trifolium pratense

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1Cc2cc(C(C)=O)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL463974
- Preferred name: TREMETONE
- Molecule type: Small molecule
- Molecular weight: 202.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.77
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35500; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL201083
- Preferred name: 4-HYDROXYACETOPHENONE
- Molecule type: Small molecule
- Molecular weight: 136.15
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 1.59
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse TA3 cells assessed as growth inhibition at 10'-4 M
- Assay organism: Mus musculus
- Assay cell type: TA3
- Target name: TA3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2NC(C(=O)O)C(C)(C)S2)cc1
- Properties:
- ChEMBL ID: CHEMBL3277559
- Molecule type: Small molecule
- Molecular weight: 251.35
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.85

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N1[C@@H](c2ccc(C)cc2)SC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3277555
- Molecule type: Small molecule
- Molecular weight: 265.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 2.04
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
- Target name: cAMP-dependent protein kinase catalytic subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(NC(=O)Nc3cc(C(F)(F)F)ccn3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL1979176
- Molecule type: Small molecule
- Molecular weight: 362.31
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.14
- LogP: 4.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## 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 Ki; relation >; value 7943.28; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1Cl
- Properties:
- ChEMBL ID: CHEMBL210928
- Molecule type: Small molecule
- Molecular weight: 443.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.84
- LogP: 2.32
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PARP1/2 in human MX1 cells assessed as reduction in PAR formation at 1 to 10 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MX1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC
- Properties:
- ChEMBL ID: CHEMBL5089136
- Molecule type: Unknown
- Molecular weight: 438.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.41
- LogP: 2.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## 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: CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
- Properties:
- ChEMBL ID: CHEMBL5083950
- Molecule type: Unknown
- Molecular weight: 464.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.41
- LogP: 2.82
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards delta-1 opioid receptor in guinea pig brain
- Assay organism: Cavia porcellus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
- Properties:
- ChEMBL ID: CHEMBL1907788
- Molecule type: Small molecule
- Molecular weight: 953.99
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 167.6
- LogP: 9.44
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
- Properties:
- ChEMBL ID: CHEMBL1907787
- Molecule type: Small molecule
- Molecular weight: 1125.15
- Heavy atoms: 78
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 254.9
- LogP: 6.79
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 at 3 uM after 2 hrs by luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-HIR
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2nc(CN)cn2-c2ccc3c(c2)OCO3)n1
- Properties:
- ChEMBL ID: CHEMBL2435038
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.19
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.8

## 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: Cc1cccc(-c2nc(CNC(N)=O)cn2-c2ccc3c(c2)OCO3)n1
- Properties:
- ChEMBL ID: CHEMBL2435042
- Molecule type: Small molecule
- Molecular weight: 351.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.29
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCAP cells after 72 hrs by MTS/PMS assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4574111
- Molecule type: Unknown
- Molecular weight: 484.01
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.66
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.31

## 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: Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4523032
- Molecule type: Unknown
- Molecular weight: 468.99
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.64
- LogP: 5.49
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum JC9 after 72 hrs by SYBR green assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL22
- Preferred name: TRIMETHOPRIM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 290.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## 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 IC50; relation =; value 39642; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
- Properties:
- ChEMBL ID: CHEMBL585
- Preferred name: TRIAMTERENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.62
- LogP: 0.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.36