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 human MCF7 cells assessed as reduction in cell growth 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- 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; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc(N)[nH]c2-c2ccc3ccccc3n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5437516
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.28
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H](Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
- Properties:
- ChEMBL ID: CHEMBL2177185
- Molecule type: Small molecule
- Molecular weight: 456.38
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.77
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05; comment 572911

## Query Molecule B
- Canonical SMILES: CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Cl)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL593921
- Molecule type: Small molecule
- Molecular weight: 966.02
- Heavy atoms: 66
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 295.85
- LogP: 4.76
- Rotatable bonds: 32
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-1beta secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
- Assay organism: Homo sapiens
- Target name: N-formyl peptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC[C@H](O)[C@H](O)/C=C/c1nc(C)n(C)c1[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4534051
- Molecule type: Unknown
- Molecular weight: 326.39
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 0.86
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)CCC[C@H](O)[C@H](O)/C=C/c1nc(C)n(C)c1[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4460558
- Molecule type: Unknown
- Molecular weight: 326.39
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 0.86
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in pH 7.4 PBS buffer treated with 2,4-Diphenyl-1,2,4-thiadiazoline-3,5-dione at 0.5 mmol after 5 to 60 mins in presence of cysteine by HPLC-MS analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: NC(CSSC(=O)N(C(=O)Nc1ccccc1)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4160054
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.73
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.64

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: NC(CSSCC(N)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL366563
- Molecule type: Small molecule
- Molecular weight: 240.31
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 126.64
- LogP: -0.81
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HeLa cells assessed as cell viability at 10 uM by celltiter-glo ATP assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCCCNCCCCNCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1933135
- Molecule type: Small molecule
- Molecular weight: 2249.7
- Heavy atoms: 161
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 29
- TPSA: 681.95
- LogP: 4.07
- Rotatable bonds: 46
- Ring count: 14
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## 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: CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CSCc2ccc(cn2)-c2ccc(nc2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCCCNCCCCNCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1933137
- Molecule type: Small molecule
- Molecular weight: 2249.7
- Heavy atoms: 161
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 29
- TPSA: 681.95
- LogP: 4.07
- Rotatable bonds: 46
- Ring count: 14
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OC)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL2113657
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.72
- LogP: 4
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.8; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5
- Properties:
- ChEMBL ID: CHEMBL2113659
- Molecule type: Small molecule
- Molecular weight: 470.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.72
- LogP: 5.18
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCc1csc2ccc(Cl)cc12)c1cc(S(=O)(=O)c2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL4533777
- Molecule type: Unknown
- Molecular weight: 484.05
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.31
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## 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: Cc1noc([C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4859002
- Molecule type: Unknown
- Molecular weight: 503.39
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.44
- LogP: 4.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mPGES-1 in human whole blood assessed as reduction in LPS-induced PGE2 production preincubated followed by LPS stimulation for 20 to 24 hrs
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)NC3CCC(C)(C)CC3)c3c(c21)OCCO3
- Properties:
- ChEMBL ID: CHEMBL3984373
- Molecule type: Small molecule
- Molecular weight: 486.98
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.41
- LogP: 5.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 835; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c2[nH]1)OCCO3
- Properties:
- ChEMBL ID: CHEMBL3895356
- Molecule type: Small molecule
- Molecular weight: 520.87
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.27
- LogP: 6.45
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Leishmanicidal activity against Leishmania major promastigotes at 100 ug/ml after 48 hrs by MTT assay
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL4564960
- Molecule type: Unknown
- Molecular weight: 608.59
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 173.22
- LogP: 0.7
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.31

## 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: COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL4513731
- Molecule type: Unknown
- Molecular weight: 608.59
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 173.22
- LogP: 0.7
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HBEC3-KT cells assessed as reduction in cell viability at 1 uM after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCNCC(=O)N(CCOC)CC(=O)N(CC=C)CC(=O)N(CCOC)CC(=O)N(CC=C)CC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)CNC(=O)CN(CC=C)C(=O)CN(CCOC)C(=O)CN(CC=C)C(=O)CN(CCOC)C(=O)CNCC=C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4129568
- Molecule type: Unknown
- Molecular weight: 1821.29
- Heavy atoms: 126
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 27
- TPSA: 551.39
- LogP: -5.31
- Rotatable bonds: 77
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## 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: COc1ccc(CN(CC(=O)N(CCCOC(C)C)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(CCCOC(C)C)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4286198
- Molecule type: Unknown
- Molecular weight: 2616.33
- Heavy atoms: 186
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 33
- TPSA: 640.35
- LogP: 8.93
- Rotatable bonds: 89
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sialidase (Flu A, 5 nM)
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCC1C
- Properties:
- ChEMBL ID: CHEMBL163966
- Molecule type: Small molecule
- Molecular weight: 325.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.96
- LogP: -0.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
- Properties:
- ChEMBL ID: CHEMBL100677
- Molecule type: Small molecule
- Molecular weight: 271.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.96
- LogP: -1.73
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Covalent inhibition of urea-induced Transthyretin denaturation in human plasma preincubated for 1 hr followed by urea addition by Western blot analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Transthyretin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL2103837
- Preferred name: TAFAMIDIS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 308.12
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 4.5
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3490; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c(C)c1/C=C/c1cc(Br)c(OC(=O)c2c(F)cccc2F)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL5435440
- Molecular weight: 512.15
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 6.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli recombinant PBGS using 5-ALA as substrate at 533 uM
- Assay organism: Escherichia coli
- Target name: Delta-aminolevulinic acid dehydratase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: O=C(O)c1c2c(nc3ccccc13)CCN(C(=O)c1cccc(C(F)(F)F)c1)C2
- Properties:
- ChEMBL ID: CHEMBL2430557
- Molecule type: Small molecule
- Molecular weight: 400.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.5
- LogP: 4.15
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.7

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(c1)ncn2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3287366
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=N\OCC(=O)NCC2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL85730
- Molecule type: Small molecule
- Molecular weight: 533.02
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 129.98
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=N\O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL85011
- Molecule type: Small molecule
- Molecular weight: 379.8
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.88
- LogP: 2.95
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichia coli BL21 Star (DE3) cells preincubated with IRS1_pY1172(dPEG8)pY1222 for 30 to 60 mins followed by addition of DiFMUP measured after 30 mins by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3)c(N)n2)C[C@H](C)N1
- Properties:
- ChEMBL ID: CHEMBL4566119
- Molecule type: Unknown
- Molecular weight: 317.82
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.07
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 99000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
- Properties:
- ChEMBL ID: CHEMBL3319356
- Molecule type: Small molecule
- Molecular weight: 637.46
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.66
- LogP: 6.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.7