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: Antiproliferative activity against AR-negative human PC3 cells assessed as reduction in cell viability after 5 days by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCC(=O)N1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4636711
- Molecule type: Unknown
- Molecular weight: 836.73
- Heavy atoms: 58
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 231.87
- LogP: 3.66
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14560; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(=O)N1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4633700
- Molecule type: Unknown
- Molecular weight: 841.66
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 247.53
- LogP: 1.32
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability measured after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4858986
- Molecule type: Unknown
- Molecular weight: 624.93
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 7.69
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CC(=O)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4854810
- Molecule type: Unknown
- Molecular weight: 626.9
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.56
- LogP: 6.56
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL422104
- Molecule type: Small molecule
- Molecular weight: 403.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.64
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccsc3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL335148
- Molecule type: Small molecule
- Molecular weight: 379.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.41
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of radioligand from AMPA receptor by liquid scintillation spectrometry
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@@H](C(=O)[O-])C1)[C@@H]32.[Na+]
- Properties:
- ChEMBL ID: CHEMBL453023
- Molecule type: Small molecule
- Molecular weight: 354.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: -1.46
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.62

## 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[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32.Cl
- Properties:
- ChEMBL ID: CHEMBL509387
- Molecule type: Small molecule
- Molecular weight: 374.91
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 3.87
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Trypanosoma brucei infected in mouse L929 cells
- Assay organism: Trypanosoma brucei
- Assay cell type: L929
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: CC(=O)C(C)(C)Oc1ccc2c(c1)B(O)OC2
- Properties:
- ChEMBL ID: CHEMBL1688757
- Molecule type: Small molecule
- Molecular weight: 234.06
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 0.65
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: CCOC(=O)COc1ccc2c(c1)B(O)OC2
- Properties:
- ChEMBL ID: CHEMBL1688741
- Molecule type: Small molecule
- Molecular weight: 236.03
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: -0.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]nemonapride from Rattus norvegicus (rat) chimeric dopamine D2 trunk/D2 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: COS-7
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL240773
- Preferred name: QUINPIROLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 219.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 2
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4321; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: NCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL59
- Preferred name: DOPAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.18
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 0.6
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tissue factor pathway inhibitor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4437116
- Molecule type: Unknown
- Molecular weight: 2602.03
- Heavy atoms: 186
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 31
- TPSA: 943.11
- LogP: -3.69
- Rotatable bonds: 77
- Ring count: 10
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5000; units nM; pChEMBL 5.3
- type Ki; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4466576
- Molecule type: Unknown
- Molecular weight: 2632.06
- Heavy atoms: 188
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 32
- TPSA: 963.34
- LogP: -4.33
- Rotatable bonds: 78
- Ring count: 10
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ccnc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4876135
- Molecule type: Unknown
- Molecular weight: 353.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.81
- LogP: 6.26
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: Oc1cc(Nc2ccnc3cc(-c4ccccc4)ccc23)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4873767
- Molecule type: Unknown
- Molecular weight: 346.82
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei 427 bloodstream forms after 48 hrs by alamar blue assay
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: CCOc1c(Br)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL4097694
- Molecule type: Small molecule
- Molecular weight: 499.24
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.07
- LogP: 5.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CCOc1c(Cl)cc(Cl)cc1CNCCN(C)c1nc2nc(Cl)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4089034
- Molecule type: Small molecule
- Molecular weight: 428.75
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.07
- LogP: 4.54
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Aggregation property of compound at 50 uM by NMR analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2nc(-c3ccccc3)cc(C3CCNCC3)n2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5505841
- Molecular weight: 361.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.96
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## 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: Cn1ccc2ccc(Nc3cc(-c4ccccc4)nc(C4CCNCC4)n3)cc21
- Properties:
- ChEMBL ID: CHEMBL5518091
- Molecular weight: 383.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.77
- LogP: 4.85
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Electrophysiological Analysis of the Human TASK-1 and TASK-3 Channels Via Two-Electrode Voltage Clamp Technique in Xenopus laevis Oocytes: Xenopus laevis oocytes were selected as described elsewhere by way of illustration [Decher et al., FEBS Lett. 492, 84-89 (2001)]. Subsequently, the oocytes were injected with 0.5-5 ng of a cRNA solution coding for TASK-1 or TASK-3. For the electrophysiological analysis of the channel proteins expressed in the oocytes, the two-electrode voltage clamp technique [Stühmer, Methods Enzymol. 207, 319-339 (1992)] was used. The measurements were conducted as described [Decher et al., FEBS Lett. 492, 84-89 (2001)] at room temperature (21-22° C.) using a Turbo TEC 10CD amplifier (NPI), recorded at 2 kHz and filtered with 0.4 kHz. Substance administration was performed using a gravitation-driven perfusion system. Here, the oocyte is located in a measuring chamber and exposed to the solvent stream of 10 ml/min. The level in the measuring chamber is monitored and regulated by sucking off the solution using a peristaltic pump.
- Assay organism: Homo sapiens
- Target name: Potassium channel subfamily K member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)c(C(=O)N2C3CCN(Cc4c(-c5ccc(Cl)cc5)nc5ncccn45)CC2COC3)n1
- Properties:
- ChEMBL ID: CHEMBL5885911
- Molecular weight: 537
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 85.09
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40.3; units nM; pChEMBL 7.39; comment 1126666
- type IC50; relation =; value 20.6; units nM; pChEMBL 7.69; comment 1126668
- type IC50; relation =; value 35.1; units nM; pChEMBL 7.46; comment 1126672

## Query Molecule B
- Canonical SMILES: COc1ccc(F)c(C(=O)N2C3CCN(Cc4c(-c5ccc(Cl)cc5)nc5ccccn45)CC2COC3)n1
- Properties:
- ChEMBL ID: CHEMBL5925518
- Molecular weight: 536.01
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.2
- LogP: 4.31
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli ATCC 35218 assessed as diameter of inhibition zone at 80 uM after 24 hrs by Kirby -Baur disc diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL700
- Preferred name: SULFAPYRIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 249.3
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.08
- LogP: 1.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL268869
- Preferred name: SULFAMETHOXYPYRIDAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 280.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.2
- LogP: 0.87
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-3 (MMP-3)
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL62259
- Molecule type: Small molecule
- Molecular weight: 390.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.1
- LogP: 2.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.2; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: COc1ccc([P@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL154706
- Molecule type: Small molecule
- Molecular weight: 408.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.1
- LogP: 2.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Angiopoietin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % residual kinase activity; relation =; value 84; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0