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: Antagonist activity at rat alpha6/alpha3beta4 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Nicotinic acetylcholine receptor alpha6/alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5409922
- Molecular weight: 3410.88
- Heavy atoms: 236
- Hydrogen bond donors: 65
- Hydrogen bond acceptors: 52
- TPSA: 1633.77
- LogP: -21.99
- Rotatable bonds: 57
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4010; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4553407
- Molecule type: Unknown
- Molecular weight: 3452.96
- Heavy atoms: 239
- Hydrogen bond donors: 65
- Hydrogen bond acceptors: 52
- TPSA: 1633.77
- LogP: -20.96
- Rotatable bonds: 59
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Bel7402 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: Bel-7402
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL133714
- Preferred name: BENZYL CAFFEATE
- Molecule type: Small molecule
- Molecular weight: 270.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17400; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL472582
- Molecule type: Small molecule
- Molecular weight: 262.3
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human AGS cells at 10 uM incubated for 36 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: AGS
- Target name: AGS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=C2c3cccnc3-c3ncccc32)SC(=S)N1Cc1nnc(-c2ccc(Cl)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL4458671
- Molecule type: Unknown
- Molecular weight: 489.97
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 85.01
- LogP: 4.98
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2n[nH]cc2C=C2c3cccnc3-c3ncccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4465658
- Molecule type: Unknown
- Molecular weight: 336.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 4.74
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](O)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4647506
- Molecule type: Unknown
- Molecular weight: 247.3
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.77
- LogP: 1.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1[nH]nc2[nH]c(=O)cc(C3CCCCC3)c12
- Properties:
- ChEMBL ID: CHEMBL4636371
- Molecule type: Unknown
- Molecular weight: 231.3
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.54
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: 5'-AMP-activated protein kinase catalytic subunit alpha-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN
- Properties:
- ChEMBL ID: CHEMBL3542333
- Molecule type: Small molecule
- Molecular weight: 342.37
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 100.01
- LogP: 1.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 141; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(Br)ccc32)c1C
- Properties:
- ChEMBL ID: CHEMBL4782796
- Molecule type: Unknown
- Molecular weight: 459.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro Beta-2 adrenergic receptor affinity in partially purified membrane fractions from canine lung tissue using [SH]dihydroalprenolol (4.5 nM)
- Assay organism: Canis lupus familiaris
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL545363
- Molecule type: Small molecule
- Molecular weight: 482.99
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.71
- LogP: 2.07
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL552615
- Molecule type: Small molecule
- Molecular weight: 482.99
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.71
- LogP: 2.07
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A 172 cells measured after 7 days by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: A 172
- Target name: A 172
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL456237
- Preferred name: LXR-623
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 422.78
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4797369
- Molecule type: Unknown
- Molecular weight: 563.68
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.04
- LogP: 4.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from rat brain CB1 receptor
- Assay organism: Rattus norvegicus
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL465
- Preferred name: DRONABINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 39.5; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)OC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL3265176
- Molecule type: Small molecule
- Molecular weight: 388.55
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HuH7 cells assessed as accumulation at S phase at 10 uM measured after 48 hrs by Hoechst/BrdU staining based fluorescence assay (Rvb = 44%)
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(C(=O)/C=C/c2ccccc2OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL258497
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL571085
- Molecule type: Small molecule
- Molecular weight: 302.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5560082
- Molecular weight: 884.16
- Heavy atoms: 63
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 197.24
- LogP: 6.94
- Rotatable bonds: 24
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 570; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(CCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5558234
- Molecular weight: 924.2
- Heavy atoms: 66
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 195.85
- LogP: 9.36
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in 10 times diluted human whole blood assessed as inhibition of LPS-induced IL1-beta production
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2n[nH]c3c(Cl)cccc23)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL605790
- Molecule type: Small molecule
- Molecular weight: 555.47
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.54
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL591217
- Molecule type: Small molecule
- Molecular weight: 571.12
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.86
- LogP: 5.43
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in Swiss albino mouse assessed as inhibition of para-benzoquinone-induced abdominal writhing response at 100 mg/kg, po administered 60 mins prior to para-benzoquinone challenge measured after 15 mins
- Assay organism: Mus musculus
- Assay tissue: Abdomen
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C/C=N/NC(=O)Cn2nc(N3CCN(c4ccc(Cl)cc4)CC3)ccc2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL551887
- Molecule type: Small molecule
- Molecular weight: 494.98
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.06
- LogP: 2.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## 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: COc1ccc(C/C=N/NC(=O)Cn2nc(N3CCN(c4ccccn4)CC3)ccc2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL556866
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.95
- LogP: 1.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against MCF7 cells
- 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(O)C(=O)O)cc1I
- Properties:
- ChEMBL ID: CHEMBL221754
- Molecule type: Small molecule
- Molecular weight: 308.07
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 1.42
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## 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: COC(=O)Cc1cc(I)c(OC)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL218645
- Molecule type: Small molecule
- Molecular weight: 432
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Trypanosoma evansi STIB 806K infected in NMRI mouse assessed as complete cure from microbial infection at 2 mg/kg, ip administered 3 to 6 days after infection for 4 consecutive days
- Assay organism: Trypanosoma evansi
- Target name: Trypanosoma evansi
- Target type: ORGANISM
- Target organism: Trypanosoma evansi

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL35241
- Preferred name: DIMINAZENE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 281.32
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 136.49
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## 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: N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)o2)nc1
- Properties:
- ChEMBL ID: CHEMBL1650579
- Molecule type: Small molecule
- Molecular weight: 306.33
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.66
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1