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: Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CCC2CCCCC2C1N1C(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)O)[C@@H]5CC[C@]4(C=C3C(C)C)[C@@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL3093272
- Molecule type: Small molecule
- Molecular weight: 547.78
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 7.02
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13220; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2C[C@H]1[C@H]1C(=O)OC(=O)[C@H]13
- Properties:
- ChEMBL ID: CHEMBL3093273
- Molecule type: Small molecule
- Molecular weight: 400.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 4.21
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at ERalpha in human MCF7 cells assessed as increase in PGR mRNA expression level at 100 nM measured after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1358
- Preferred name: FULVESTRANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 606.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.52
- LogP: 8.68
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.13

## 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: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4650365
- Preferred name: CAMIZESTRANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 476.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Galectin-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4297442
- Preferred name: OLITIGALTIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 648.65
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 201.26
- LogP: -0.12
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 21600; units nM; pChEMBL 4.67
- type Kd; relation =; value 86000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2ccc(CO[C@@H]3C=CO[C@H](CO)[C@@H]3O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4860496
- Molecule type: Unknown
- Molecular weight: 331.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.11
- LogP: 1.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from rat forebrain nAChR after 4 hrs by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1199383
- Molecule type: Small molecule
- Molecular weight: 161.25
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.45
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(n1)O[C@]13CC[C@H]1NC[C@H]23
- Properties:
- ChEMBL ID: CHEMBL4290888
- Molecule type: Small molecule
- Molecular weight: 222.67
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 1.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 9.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccccn2)nc(NCCc2ccc(S(C)(=O)=O)cc2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL472854
- Molecule type: Small molecule
- Molecular weight: 402.91
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.84
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8200; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccccn2)nc(N2CCCC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL474102
- Molecule type: Small molecule
- Molecular weight: 274.75
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 41.91
- LogP: 3.1
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Fungicidal activity against Candida albicans ATCC 18804 at MFC in presence of 100 mM NaCl
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL1673154
- Molecule type: Protein
- Molecular weight: 2587.08
- Heavy atoms: 179
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 40
- TPSA: 1221.71
- LogP: -15.11
- Rotatable bonds: 63
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.01

## 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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1673152
- Molecule type: Protein
- Molecular weight: 2111.57
- Heavy atoms: 147
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 31
- TPSA: 848.09
- LogP: -7.58
- Rotatable bonds: 38
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse xenografted with human MCF7 cells assessed as morphological changes in spleen at 30 mg/kg,po for 30 days daily by Hematoxylin and eosin staining based microscopy
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(F)cc(C)c1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5435635
- Molecular weight: 464.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 6.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.25

## 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: Cc1ccc(C(=O)c2sc3cc(F)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5399543
- Molecular weight: 446.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 6.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on EGFR signaling in human A549 cells assessed as decrease in EGFR levels at 2 uM after 24 hrs by Cy3 dye-based scanning confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)/C=C/c2cc(-c3ccc(OC)cc3)n3nc(-c4ccccc4)cc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4279459
- Molecule type: Small molecule
- Molecular weight: 461.52
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.72
- LogP: 5.98
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.22

## 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: COc1ccc(-c2cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)nc3cc(-c4ccccc4)nn23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4283620
- Molecule type: Small molecule
- Molecular weight: 551.6
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.41
- LogP: 6
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Transient receptor potential cation channel, subfamily V, member 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)O[C@]1(C)CCCC(C)(C)[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL4244422
- Molecule type: Small molecule
- Molecular weight: 316.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.73

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@@H](C)CCCC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4238545
- Molecule type: Small molecule
- Molecular weight: 316.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV Replication: A recombinant NL-RLuc proviral clone was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. This virus is fully infectious and can undergo multiple cycles of replication in cell culture. In addition, the luciferous reporter provides a simple and easy method for quantitating the extent of virus growth and consequently, the antiviral activity of test compounds. The plasmid pNLRLuc contains the proviral NL-Rluc DNA cloned into pUC18 at the PvuII site. The NL-RLuc virus was prepared by transfection of 293T cells with the plasmid pNLRLuc. Transfections were performed using the LipofectAMINE PLUS kit from Invitrogen (Carlsbad, Calif.) according to the manufacturer and the virus generated was titered in MT-2 cells. For susceptibility analyses, the titrated virus was used to infect MT-2 cells in the presence of compound, and after 5 days of incubation, cells were processed and quantitated for virus growth by the amount of expressed luciferase. Assay media was RPMI 1640 supplemented with 10% heat inactivated fetal bovine serum (FBS), 100 units/ml penicillin G/100 units/ml streptomycin, 10 mM HEPES buffer pH 7.55 and 2 mM L-glutamine. The results from at least 2 experiments were used to calculate the EC50 values. Luciferase was quantitated using the Dual Luciferase kit from Promega (Madison, Wis.). Susceptibility of viruses to compounds was determined by incubation in the presence of serial dilutions of the compound. The 50% effective concentration (EC50) was calculated by using the exponential form of the median effect equation where (Fa)=1/[1+(ED50/drug conc.)m] (Johnson Va., Byington R T. Infectivity Assay. In Techniques in HIV Research. ed. Aldovini A, Walker B D. 71-76. New York: Stockton Press. 1990).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2[nH]c3c(N4CCc5cc(-c6c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c6N6CCC(C)(C)CC6)ccc5C4)ncnc3c2c1
- Properties:
- ChEMBL ID: CHEMBL6040490
- Molecular weight: 660.86
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.47
- LogP: 8.23
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13; units nM; pChEMBL 7.89; comment 706361

## Query Molecule B
- Canonical SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3c1oc1ccccc13)C2
- Properties:
- ChEMBL ID: CHEMBL5201695
- Molecular weight: 647.82
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.82
- LogP: 8.18
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC3 using Tosyl-Gly-ProLys(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## 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

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL5093179
- Molecule type: Unknown
- Molecular weight: 406.53
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.77
- LogP: 2.54
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DLD1 cells assessed as cell viability after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL237890
- Molecule type: Small molecule
- Molecular weight: 618.85
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 136.68
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL237068
- Molecule type: Small molecule
- Molecular weight: 604.87
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 119.61
- LogP: 4.82
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Junin virus by virus yield reduction assay
- Assay organism: Mammarenavirus juninense
- Target name: Junin virus
- Target type: ORGANISM
- Target organism: Mammarenavirus juninense

## Reference Molecule A
- Canonical SMILES: Cc1cc2ncc(-c3ccc(OC(C)(C)C)cc3)n2cc1-c1ccc(OC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4871246
- Molecule type: Unknown
- Molecular weight: 414.55
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.76
- LogP: 6.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc(-c2ccc3nnn(-c4ccc(OC(C)C)cc4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4854894
- Molecule type: Unknown
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.17
- LogP: 5.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in phenotyped human liver microsomes treated with Lu AA21004 at 8 to 50 uM after 60 mins by HPLC/MS-MS analysis in presence of NADPH regenerating system with NADP+
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CO)ccc1Sc1ccccc1N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL3527049
- Molecule type: Small molecule
- Molecular weight: 314.45
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 35.5
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.91

## 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: Cc1ccc(Sc2ccccc2N2CCN(O)CC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3527104
- Molecule type: Small molecule
- Molecular weight: 314.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 26.71
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1