jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glucose-dependent insulinotropic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(OCC5CC5)nc4)C3=O)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL4531290
- Molecule type: Unknown
- Molecular weight: 425.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.98
- LogP: 1.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4920; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(-c5nccs5)cc4)C3=O)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL4464856
- Molecule type: Unknown
- Molecular weight: 464.55
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 91.76
- LogP: 2.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alphavbeta5 integrin receptor-mediated cell adhesion to vitronectin in human HT-29 cells
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Integrin alpha-V/beta-5
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cc4cc(c3)CSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC4)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5208467
- Molecular weight: 2183.58
- Heavy atoms: 152
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 29
- TPSA: 817.86
- LogP: -7.38
- Rotatable bonds: 25
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30200; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL429876
- Preferred name: CILENGITIDE
- Molecule type: Protein
- Max clinical phase: 3
- Molecular weight: 588.67
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 235.91
- LogP: -1.97
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Bacillus subtilis ATCC 6633 by tube dilution method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(/C=N/N4CCOCC4)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3245235
- Molecule type: Small molecule
- Molecular weight: 530.62
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 212.53
- LogP: -3.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.16

## 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: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNOC)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3245229
- Molecule type: Small molecule
- Molecular weight: 477.56
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 208.96
- LogP: -3.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C/c1ccc2[nH]ncc2c1
- Properties:
- ChEMBL ID: CHEMBL2407910
- Molecule type: Small molecule
- Molecular weight: 261.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 3.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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: O=C1Nc2ccccc2/C1=C/c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL2407906
- Molecule type: Small molecule
- Molecular weight: 237.26
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.88
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to HIV-1 3B gp120 after 6 mins by SPR analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1673204
- Preferred name: PRADIMICIN S
- Molecule type: Small molecule
- Molecular weight: 950.88
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 21
- TPSA: 384.16
- LogP: -1.42
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

## 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: CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1673205
- Preferred name: PRADIMICIN A
- Molecule type: Small molecule
- Molecular weight: 840.79
- Heavy atoms: 60
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 18
- TPSA: 320.56
- LogP: -0.61
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL65185
- Molecule type: Small molecule
- Molecular weight: 547.49
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 213.49
- LogP: 1.58
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: CCCCN(Cc1ccccc1)C(=O)[C@H](CC(=O)O)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL63445
- Molecule type: Small molecule
- Molecular weight: 621.61
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 195.47
- LogP: 3.28
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-H2196 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2196
- Target name: NCI-H2196
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4056.25; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(cc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL2313297
- Molecule type: Small molecule
- Molecular weight: 329.79
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 48.93
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CCCOc1ccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
- Properties:
- ChEMBL ID: CHEMBL2312988
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 58.16
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of tumor cell growth in the human myeloma 8226/ADR system.
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CCN(CC)CC(O)CNc1ccc(NCC(O)CCl)c2c1C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL135736
- Molecule type: Small molecule
- Molecular weight: 459.97
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 101.9
- LogP: 2.59
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human tumor necrosis factor alpha converting enzyme
- Assay organism: Homo sapiens
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL56837
- Molecule type: Small molecule
- Molecular weight: 424.43
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 156.63
- LogP: -0.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL61193
- Molecule type: Small molecule
- Molecular weight: 424.43
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 156.63
- LogP: -0.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BACE1 expressed in human H4 cells assessed as reduction in CTF levels at 10 uM incubated for 16 hrs by immunoblot
- Assay organism: Homo sapiens
- Assay cell type: H4
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL2181011
- Molecule type: Small molecule
- Molecular weight: 1024.25
- Heavy atoms: 73
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 240.93
- LogP: 3.93
- Rotatable bonds: 23
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.07

## 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: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2181010
- Molecule type: Small molecule
- Molecular weight: 1010.22
- Heavy atoms: 72
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 249.72
- LogP: 3.91
- Rotatable bonds: 23
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NorA in staphylococcus aureus SA-1199B assessed as increase in fluorescence emission of ethidium bromide accumulation for 25 mins by fluorometric assays
- Assay organism: Staphylococcus aureus
- Target name: Quinolone resistance protein NorA
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL71
- Preferred name: CHLORPROMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.87
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## 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: O=C1NC(=O)/C(=C/c2ccc(F)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL290185
- Molecule type: Small molecule
- Molecular weight: 206.18
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.01
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Activin receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(Cl)cccc12
- Properties:
- ChEMBL ID: CHEMBL1949855
- Molecule type: Small molecule
- Molecular weight: 180.59
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 1.58
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## 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 Ki; relation =; value 316.23; units nM; pChEMBL 6.5; comment active

## Query Molecule B
- Canonical SMILES: OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1986943
- Molecule type: Small molecule
- Molecular weight: 343.82
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 3.39
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 293T cells assessed as cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3827424
- Molecule type: Protein
- Molecular weight: 2110.69
- Heavy atoms: 149
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 25
- TPSA: 934.79
- LogP: -6.27
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9600; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3827867
- Molecule type: Protein
- Molecular weight: 2110.69
- Heavy atoms: 149
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 25
- TPSA: 934.79
- LogP: -6.27
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.38