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 human recombinant full length p38alpha assessed as MAPKAPK2 phosphorylation by [32P]ATP SDS-PAGE gel kinase assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2[nH]c(C(F)(F)F)nc2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL600047
- Molecule type: Small molecule
- Molecular weight: 550.52
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.7
- LogP: 6.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100.2; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL605404
- Molecule type: Small molecule
- Molecular weight: 526.6
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.7
- LogP: 6.29
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as growth inhibition 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: Cn1cnc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccncc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3752825
- Molecule type: Small molecule
- Molecular weight: 377.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.07
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79270; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(NC(=O)Nc3ccccn3)cc(OC)c2OC)cn1
- Properties:
- ChEMBL ID: CHEMBL3754785
- Molecule type: Small molecule
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.6
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CB2R assessed as inhibition constant and incubated for 90 mins
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4441693
- Molecule type: Unknown
- Molecular weight: 375.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 4.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)sc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL4117628
- Molecule type: Small molecule
- Molecular weight: 389.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from rat brain Alpha-1 adrenergic receptor
- Assay organism: Rattus norvegicus
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL37633
- Molecule type: Small molecule
- Molecular weight: 406.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.47
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.09; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL35743
- Molecule type: Small molecule
- Molecular weight: 378.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.47
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossum kidney cells preincubated in NH4Cl-HEPES buffer containing BCECF-AM dye followed by washout with ammonium free HEPES and subsequent addition of compound in presence of NHE1 antagonist EIPA by fluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: kidney
- Target name: Sodium/hydrogen exchanger 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(C)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
- Properties:
- ChEMBL ID: CHEMBL3981280
- Molecule type: Small molecule
- Molecular weight: 1282.36
- Heavy atoms: 88
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 390.56
- LogP: 1.75
- Rotatable bonds: 40
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3901739
- Molecule type: Small molecule
- Molecular weight: 1309.65
- Heavy atoms: 91
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 19
- TPSA: 258.55
- LogP: 5.17
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for JAK2 (Kin.Dom. 2); NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1c2ccccc2c2c3c(cccc13)N=N2
- Properties:
- ChEMBL ID: CHEMBL1725279
- Preferred name: SP-600125
- Molecule type: Small molecule
- Molecular weight: 220.23
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.95
- LogP: 4.43
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
- Properties:
- ChEMBL ID: CHEMBL91829
- Preferred name: RUBOXISTAURIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.5
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit prenylated protein methyltransferase (PPMTase) in cell free systems
- Target name: Protein-S-isoprenylcysteine O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL23289
- Molecule type: Small molecule
- Molecular weight: 280.48
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 5.69
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ncccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL23090
- Molecule type: Small molecule
- Molecular weight: 359.54
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 6.29
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory)
- Target name: Sphingosine 1-phosphate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCCCC1N(C(=O)c1cc(C2CC2)on1)C1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL1965004
- Molecule type: Small molecule
- Molecular weight: 344.5
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.34
- LogP: 5.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.7

## 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; relation >; value 50000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(NC1CCCCC1)c1cc(C2CC2)on1
- Properties:
- ChEMBL ID: CHEMBL1392307
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.13
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human whole blood at 5 uM
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2206459
- Molecule type: Small molecule
- Molecular weight: 362.37
- Heavy atoms: 24
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 157.76
- LogP: 0.38
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.22

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

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

## Query Molecule B
- Canonical SMILES: CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
- Properties:
- ChEMBL ID: CHEMBL2206932
- Preferred name: TAMIPHOSPHOR MONOETHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 390.42
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 146.76
- LogP: 1.43
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Gastric-ulcerogenic effect in Wistar rat at 30 mg/kg, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)CSc2nnc(Cc3ccccc3Nc3c(Cl)cccc3Cl)o2)c1
- Properties:
- ChEMBL ID: CHEMBL260542
- Molecule type: Small molecule
- Molecular weight: 500.41
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.25
- LogP: 6.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.2

## 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: O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N/N=C/c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL260803
- Molecule type: Small molecule
- Molecular weight: 414.29
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 5.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MetAP2 in human LNCaP cells assessed as reduction in ERK/MAPK phosphorylation at 5 to 20 uM incubated upto 120 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Methionine aminopeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc([C@H](C)c3nnc(SCc4c(C)cc(C)cc4C)n3-c3ccc(F)cc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4759445
- Molecule type: Unknown
- Molecular weight: 511.67
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.94
- LogP: 7.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## 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: COc1ccc(CSc2nnc([C@@H](C)c3ccc4cc(OC)ccc4c3)n2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4776724
- Molecule type: Unknown
- Molecular weight: 499.61
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.17
- LogP: 7.02
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells using GPKRIA as substrate preincubated for 10 mins in presence of SAM followed by substrate addition by fluorescence assay
- Assay organism: Homo sapiens
- Target name: N-terminal Xaa-Pro-Lys N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4575245
- Molecule type: Unknown
- Molecular weight: 1174.34
- Heavy atoms: 83
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 21
- TPSA: 574.84
- LogP: -7.82
- Rotatable bonds: 34
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 485; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4518093
- Molecule type: Unknown
- Molecular weight: 1087.3
- Heavy atoms: 77
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 456.83
- LogP: -4.14
- Rotatable bonds: 31
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat peritoneal cells assessed as reduction in cell viability at 40 uM after 24 hrs by WST-1 assay
- Assay organism: Rattus norvegicus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCOCCOCCOCCOCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343191
- Molecule type: Small molecule
- Molecular weight: 1033.88
- Heavy atoms: 74
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 230.46
- LogP: 4.02
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## 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: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)Cn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343190
- Molecule type: Small molecule
- Molecular weight: 843.65
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 193.54
- LogP: 3.57
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.1

## 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: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 3 days by methylene blue staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL1951048
- Molecule type: Small molecule
- Molecular weight: 475.33
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.72
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C#Cc1nc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cs1
- Properties:
- ChEMBL ID: CHEMBL5189423
- Molecular weight: 456.4
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.44
- LogP: 4.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MMP3 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@](CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)(C2CC2)N1
- Properties:
- ChEMBL ID: CHEMBL4097165
- Molecule type: Small molecule
- Molecular weight: 381.31
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.44
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4589438
- Molecule type: Unknown
- Molecular weight: 401.81
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.26
- LogP: 1.77
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.64