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: Antiviral activity against herpes simplex virus using ELISA
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: N#Cc1c(N)n(COCc2ccccc2)c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL119691
- Molecule type: Small molecule
- Molecular weight: 294.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.77
- LogP: 1.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccc(Br)cc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4458673
- Molecule type: Unknown
- Molecular weight: 524.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 61.59
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23090; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccccc3Br)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4542043
- Molecule type: Unknown
- Molecular weight: 524.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 61.59
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against Green monkey VeroE6/TMPRSS2 cells assessed as reduction in cell viability upto 10 uM by CellTiter Blue assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: VeroE6/TMPRSS2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4ccccc4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL5412104
- Molecular weight: 578.61
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 186.94
- LogP: 1.57
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.17

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

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

## Query Molecule B
- Canonical SMILES: CN(C[C@H]1O[C@@H](n2cc(C#Cc3cnc4ccccc4c3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5423458
- Molecular weight: 694.52
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 199.83
- LogP: 2.57
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVCA433 cells measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OVCA433
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4090172
- Molecule type: Small molecule
- Molecular weight: 501.74
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 5.54
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28400; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4078439
- Molecule type: Small molecule
- Molecular weight: 557.85
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 7.1
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SHP77
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)N1CO[C@@H]2[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL214810
- Molecule type: Small molecule
- Molecular weight: 655.65
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 198.59
- LogP: 2.28
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL507361
- Preferred name: MIRDAMETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.2
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.82
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus H3N2 infected in MDCK cells assessed as inhibition of virus-induced cytopathogenicity after 4 days by colorimetric formazan-based MTS assay
- Assay organism: Influenza A virus H3N2
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL660
- Preferred name: AMANTADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 151.25
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.91
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## 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 EC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human UACC62 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-62
- Target name: UACC-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL495060
- Molecule type: Small molecule
- Molecular weight: 520.62
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 5.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12940; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL500894
- Preferred name: ORBICULIN A
- Molecule type: Small molecule
- Molecular weight: 578.66
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 114.43
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]7OH-PIPAT from dopamine D2 receptor from rat brain homogenate
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1
- Properties:
- ChEMBL ID: CHEMBL1081867
- Molecule type: Small molecule
- Molecular weight: 460.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.73
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
- Properties:
- ChEMBL ID: CHEMBL1081687
- Molecule type: Small molecule
- Molecular weight: 473.57
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.84
- LogP: 4.96
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 9.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: A2774
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL2431028
- Molecule type: Small molecule
- Molecular weight: 594.28
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 159.85
- LogP: 2.39
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 651; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2431027
- Molecule type: Small molecule
- Molecular weight: 685.39
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.06
- LogP: 4.65
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: RNA cytidine acetyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
- Properties:
- ChEMBL ID: CHEMBL1922094
- Preferred name: APITOLISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 498.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.83
- LogP: 0.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
- Properties:
- ChEMBL ID: CHEMBL411907
- Preferred name: SONOLISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 525.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 119.44
- LogP: 3.13
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KB-3-1 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: KB 3-1
- Target name: KB 3-1
- 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](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 = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
- Properties:
- ChEMBL ID: CHEMBL3989914
- Preferred name: GLESATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 619.72
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 97.4
- LogP: 6.22
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc([C@H]2C[C@@H]2CN)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL450178
- Molecule type: Small molecule
- Molecular weight: 207.7
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.15
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 185; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: Cl.NC[C@H]1C[C@@H]1c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL467736
- Molecule type: Small molecule
- Molecular weight: 262.58
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.93
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Reversal
- Label type: binary
- Binary semantics: activity
- Assay description: Ability to antagonize morphine induced analgesia was measured by tooth pulp assay; No= absolutely no % change.
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccco1)N(c1ccccn1)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL345120
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.58
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## 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 Reversal; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccco1)N(C1CCN(CCc2ccccc2)CC1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL157922
- Molecule type: Small molecule
- Molecular weight: 381.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.93
- LogP: 3.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for BRAF(V600E) kinase domain
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## 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 Kd; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL296468
- Preferred name: BMS-387032
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 380.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.05
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA5A by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 5A, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 63; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
- Properties:
- ChEMBL ID: CHEMBL220492
- Preferred name: TOPIRAMATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.54
- LogP: -0.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.2