jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in c-Myc gene expression in AR positive human LNCaP cells assessed as reduction in mRNA level at 1000 nM measured after 6 hrs by qRT-PCT analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

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

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

## Query Molecule B
- Canonical SMILES: CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4785363
- Preferred name: INOBRODIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 534.61
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.39
- LogP: 6.97
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-His6-fused CDK9 (M1 to F372 residues)/N-terminal His6-tagged cyclin T1 (M1 to K726 residues) expressed in baculovirus infected Sf9 insect cells using (YSPTSPS)2KK as substrate measured in presence of [gamma-33P]ATP
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
- Properties:
- ChEMBL ID: CHEMBL2103840
- Preferred name: DINACICLIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 396.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.63
- LogP: 2.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL518800
- Molecule type: Small molecule
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.78
- LogP: 4.26
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR2 in human SNU16 cells assessed as inhibition of cell proliferation after 72 hrs by cell counting kit-8 assay
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
- Properties:
- ChEMBL ID: CHEMBL4105329
- Molecule type: Small molecule
- Molecular weight: 470.96
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.06
- LogP: 6.1
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24.8; units nM; pChEMBL 7.61

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL4086068
- Molecule type: Small molecule
- Molecular weight: 420.52
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.83
- LogP: 5.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 15 to 45 mins in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ccc(C#N)cc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5200580
- Molecular weight: 434.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.87
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5160; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1109
- Preferred name: SULFAPHENAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.01
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in tumor of CD1 nu/nu mouse xenografted with human A431 cells transfected with CCK2R at 0.5 MBq after 1 hr using 177Lu labeled compound by Cobra-2 gamma counter method
- Assay organism: Mus musculus
- Assay tissue: Neoplasm
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4471171
- Molecule type: Unknown
- Molecular weight: 1385.5
- Heavy atoms: 99
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 19
- TPSA: 511.37
- LogP: -3.08
- Rotatable bonds: 38
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cc([C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4470833
- Molecule type: Unknown
- Molecular weight: 1409.52
- Heavy atoms: 101
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 20
- TPSA: 512.98
- LogP: -2.23
- Rotatable bonds: 38
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
- 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: CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL916
- Preferred name: TIROFIBAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.61
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 2.95
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cl.O=C(CCNC(=O)c1ccc2c(c1)CNCC2)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3623707
- Molecule type: Small molecule
- Molecular weight: 511
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 153.7
- LogP: 0.42
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Bel7404 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BEL-7404
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCN1CCCCC1)C4=O)C3=O
- Properties:
- ChEMBL ID: CHEMBL1935157
- Molecule type: Small molecule
- Molecular weight: 739.95
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 111.6
- LogP: 8.18
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Aqueous solubility of compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCSSCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4761153
- Molecule type: Unknown
- Molecular weight: 631.89
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 125.38
- LogP: 8.62
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.06

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCSSCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4597650
- Molecule type: Unknown
- Molecular weight: 603.84
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 125.38
- LogP: 7.84
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP9
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL398602
- Molecule type: Small molecule
- Molecular weight: 457.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.8
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6930; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL398405
- Molecule type: Small molecule
- Molecular weight: 472.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.83
- LogP: 2.57
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro agonist activity against Opioid receptor delta in mouse vas deferens
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](N[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL408601
- Molecule type: Small molecule
- Molecular weight: 1185.15
- Heavy atoms: 84
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 382.83
- LogP: 2.51
- Rotatable bonds: 24
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.72; units nM; pChEMBL 9.14

## Query Molecule B
- Canonical SMILES: C[C@H](N[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL414251
- Molecule type: Small molecule
- Molecular weight: 1163.14
- Heavy atoms: 82
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 365.25
- LogP: 0.6
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
- Assay cell type: RBL-1
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL338199
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 IC50; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL129795
- Preferred name: ISOLIQUIRITIGENIN
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards histone deacetylase (HDAC) enzyme derived from chicken liver (CL) cells using [3H]11
- Assay organism: Gallus gallus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(=O)c2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1793967
- Molecule type: Protein
- Molecular weight: 607.75
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 157.54
- LogP: 3.18
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1793994
- Molecule type: Protein
- Molecular weight: 607.8
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 129.61
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by indophenol method
- Assay organism: Canavalia ensiformis
- Target name: Urease
- Target type: SINGLE PROTEIN
- Target organism: Canavalia ensiformis

## Reference Molecule A
- Canonical SMILES: NC(N)=S
- Properties:
- ChEMBL ID: CHEMBL260876
- Preferred name: THIOUREA
- Molecule type: Small molecule
- Molecular weight: 76.12
- Heavy atoms: 4
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 52.04
- LogP: -0.81
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- 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 21740; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL24
- Preferred name: ATENOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.58
- LogP: 0.45
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: AML12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(oc2c1)CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
- Properties:
- ChEMBL ID: CHEMBL5419989
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.04
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3690; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: COc1cc2oc3c(c2cc1F)CCN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NO)cc1)C3
- Properties:
- ChEMBL ID: CHEMBL5409565
- Molecular weight: 503.53
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.04
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against rat Steroid 5-alpha-reductase
- Target name: Steroid 5-alpha-reductase
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c3occ(-c4ccc(OCc5ccccc5)cc4OCc4ccccc4)c(=O)c13)C(=O)CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL69000
- Molecule type: Small molecule
- Molecular weight: 562.62
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.2
- LogP: 7.37
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(oc3c4c(cc(O)c3c1=O)OC(C)(C)C=C4)CO2
- Properties:
- ChEMBL ID: CHEMBL122787
- Molecule type: Small molecule
- Molecular weight: 408.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.36
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.31