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 PRMT8 (unknown origin) by AlphaLISA assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@@H](O)CNC)CC1
- Properties:
- ChEMBL ID: CHEMBL5562404
- Molecular weight: 422.61
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 63.19
- LogP: 3.08
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CNCCN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5558087
- Molecular weight: 437.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 42.96
- LogP: 3.78
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIAPaCa2 cells after 72 hrs by coulter counter analysis
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## 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](OC(=O)CCC(=O)NCc4ccc(CN5C(=O)[C@H]6CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@H]5C(=O)N6)cc4)[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: CHEMBL2180984
- Molecule type: Small molecule
- Molecular weight: 1566.64
- Heavy atoms: 113
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 24
- TPSA: 521.47
- LogP: -0.08
- Rotatable bonds: 24
- Ring count: 11
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.3; units nM; pChEMBL 8.64

## Query Molecule B
- 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](OC(=O)CCC(=O)NCc4ccc(CN5C(=O)[C@H]6CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H]5C(=O)N6)cc4)[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: CHEMBL2180983
- Molecule type: Small molecule
- Molecular weight: 1566.64
- Heavy atoms: 113
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 24
- TPSA: 521.47
- LogP: -0.08
- Rotatable bonds: 24
- Ring count: 11
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 in human HeLa cells using KI-104 as substrate after 40 mins by fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL556332
- Molecule type: Small molecule
- Molecular weight: 255.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 2.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(-c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL556532
- Molecule type: Small molecule
- Molecular weight: 239.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: VDR antagonist activity as NcoR recruitment to CYP24 promoter in ChIP assay at 1uM
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C(=O)Nc1ccccc1N)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1271042
- Molecule type: Small molecule
- Molecular weight: 504.72
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.58
- LogP: 6.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the assays was performed in 60 μL samples containing a fixed amount of the PDE1 enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES pH 7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 15 nM tritium labelled cAMP and varying amounts of inhibitors. Reactions were initiated by addition of the cyclic nucleotide substrate, and reactions were allowed to proceed for 1 hr at room temperature before being terminated through mixing with 20 μL (0.2 mg) yttrium silicate SPA beads (PerkinElmer). The beads were allowed to settle for 1 hr in the dark before the plates were counted in a Wallac 1450 Microbeta counter. The measured signals were converted to activity relative to an uninhibited control (100%) and IC50 values were calculated using XIFit (model 205, IDBS).
- Assay organism: Homo sapiens
- Target name: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ncccc1-c1cc(NCc2ccnc(C)n2)c2c(n1)c(C)nn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL5951588
- Molecular weight: 417.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.64
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## 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 IC50; relation =; value 12; units nM; pChEMBL 7.92; comment 1223170

## Query Molecule B
- Canonical SMILES: CCOc1ncccc1-c1cc(NCc2ccncc2OC)c2c(n1)c(C)nn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL5766463
- Molecular weight: 432.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 86.98
- LogP: 4.8
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MBP-tagged PP1 (16 to 330 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
- Assay organism: Homo sapiens
- Target name: Neuropeptide Y receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H]1[C@H](C(=O)n2ccc3ccccc32)[C@H]2CC[C@@H]1O2
- Properties:
- ChEMBL ID: CHEMBL5597580
- Molecular weight: 285.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19300; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@@H]2O3)CC1
- Properties:
- ChEMBL ID: CHEMBL5597987
- Molecular weight: 268.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.08
- LogP: -0.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SERCA1 in rat INS-1E cells assessed as induction of apoptosis by measuring increase in early apoptotic cells at IC50 for cell viability incubated for 24 hrs by Annexin V-FITC/propidium iodide staining based flow cytometry
- Assay organism: Rattus norvegicus
- Target name: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4173326
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## 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: CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O
- Properties:
- ChEMBL ID: CHEMBL380456
- Preferred name: (+/-)-MORACIN P
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.06
- LogP: 3.59
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human lysosomal beta-glucosidase assessed as reduction of p-nitrophenol release using p-nitrophenyl glycoside as substrate by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.OC[C@@H]1N[C@@H]([C@@H](O)CCCCCCc2ccc(F)c(F)c2)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5416796
- Molecular weight: 395.87
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: 1.29
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## 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: Cc1ccc(CCCCCC[C@@H](O)[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5414089
- Molecular weight: 373.92
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: 1.33
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Collagenase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL306412
- Molecule type: Small molecule
- Molecular weight: 315.41
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 0.82
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.9; units nM; pChEMBL 8.31

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL268328
- Molecule type: Small molecule
- Molecular weight: 855.96
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 190.36
- LogP: 5.78
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDO1 in interferon-gamma-induced human HeLa cells using L-tryptophan substrate incubated for 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\C(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)N/N=C/c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4577845
- Molecule type: Unknown
- Molecular weight: 485.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.03
- LogP: 6.1
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1020; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: C/C(=C\C(=O)O)c1ccc(N2CCOCC2)c(-n2cc(CNc3ccc(F)cc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4567864
- Molecule type: Unknown
- Molecular weight: 437.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.51
- LogP: 3.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of EIF2alpha kinase in human CRL2351 cells assessed as reduction in eIF2-GTP-initiator methionine tRNA ternary complex measuring increase in firefly/renilla luciferase ratio at 2.5 to 20 uM after 16 hrs by dual luciferase reporter gene assay relative to control
- Assay organism: Homo sapiens
- Target name: Eukaryotic translation initiation factor 2-alpha kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1C
- Properties:
- ChEMBL ID: CHEMBL1940088
- Molecule type: Small molecule
- Molecular weight: 325.2
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.36
- LogP: 4.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.84

## 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: Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL1940091
- Molecule type: Small molecule
- Molecular weight: 382.29
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
- Assay organism: Rattus norvegicus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL467089
- Molecule type: Small molecule
- Molecular weight: 585.71
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 176.64
- LogP: 1.49
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## 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 Ki; relation =; value 374; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL501894
- Molecule type: Small molecule
- Molecular weight: 624.74
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 192.43
- LogP: 1.97
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NCI
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC2=C(Oc3cccc(OC)c3)C(=O)c3c(OC)ccc(OC)c3C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL131549
- Molecule type: Small molecule
- Molecular weight: 462.45
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.52
- LogP: 4.47
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.48

## 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; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1cccc(OC2=C(Cl)C(=O)c3c(OC)ccc(OC)c3C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL132829
- Molecule type: Small molecule
- Molecular weight: 374.78
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of human thrombin using Biophen CS-21(66) as substrate at 100 times IC50 preincubated for 15 mins followed by 100 fold dilution measured for 1 hr
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL239331
- Molecule type: Small molecule
- Molecular weight: 496.5
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 135.76
- LogP: 4.85
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.12

## 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: N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL238707
- Molecule type: Small molecule
- Molecular weight: 515.51
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.73
- LogP: 6.25
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
- Properties:
- ChEMBL ID: CHEMBL3740241
- Molecule type: Small molecule
- Molecular weight: 345.69
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.77
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28.3; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.6