jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
- Properties:
- ChEMBL ID: CHEMBL5083009
- Molecule type: Unknown
- Molecular weight: 3598.32
- Heavy atoms: 248
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 50
- TPSA: 1413.5
- LogP: -8.89
- Rotatable bonds: 72
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
- Properties:
- ChEMBL ID: CHEMBL5093139
- Molecule type: Unknown
- Molecular weight: 3740.19
- Heavy atoms: 253
- Hydrogen bond donors: 48
- Hydrogen bond acceptors: 50
- TPSA: 1393.41
- LogP: -6.34
- Rotatable bonds: 70
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL207900
- Molecule type: Small molecule
- Molecular weight: 406.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.84
- LogP: 3.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 766; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL213537
- Molecule type: Small molecule
- Molecular weight: 417.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant of the Compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL305798
- Molecule type: Small molecule
- Molecular weight: 527.85
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.38
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL432911
- Molecule type: Small molecule
- Molecular weight: 527.85
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.38
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant Plasmodium falciparum CDPK1 using MTIP as substrate assessed as amount of ATP remaining after 1 hr by luminescence assay
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCC(Nc2ccc3ncc(-c4cnn(-c5ccc(F)cc5F)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436461
- Molecule type: Small molecule
- Molecular weight: 409.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.28
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 203; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: CN1CCC(Nc2ccc3ncc(-c4cnn(-c5ncccc5F)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436463
- Molecule type: Small molecule
- Molecular weight: 392.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.17
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]NECA binding to Adenosine A2 receptor of rat striatal membranes
- Assay organism: Rattus norvegicus
- Target name: Adenosine A2 receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL605025
- Molecule type: Small molecule
- Molecular weight: 373.37
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 148.77
- LogP: -0.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: Nc1nc(S(=O)(=O)c2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL603994
- Molecule type: Small molecule
- Molecular weight: 407.41
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 173.68
- LogP: -1.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory)
- Assay organism: Plasmodium falciparum 3D7
- Target name: Leucine aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3ccccc3oc2=O)cs1
- Properties:
- ChEMBL ID: CHEMBL1511502
- Molecule type: Small molecule
- Molecular weight: 436.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 99.89
- LogP: 4.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5030; units nM; pChEMBL 5.3; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)c1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)nc1O
- Properties:
- ChEMBL ID: CHEMBL1505115
- Molecule type: Small molecule
- Molecular weight: 359.45
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 NL4-3 expressing reverse transcriptase E138K mutant infected in MT-2 cells by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: N#C/C=C/c1cc(Cl)cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3342966
- Molecule type: Small molecule
- Molecular weight: 409.83
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccn2c1
- Properties:
- ChEMBL ID: CHEMBL3342974
- Molecule type: Small molecule
- Molecular weight: 388.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.52
- LogP: 2.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
- Assay organism: Trypanosoma cruzi
- Target name: Cruzipain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(C(=O)N(CC(=O)NCC#N)Cc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4875557
- Molecule type: Unknown
- Molecular weight: 413.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.43
- LogP: 3.64
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5011.87; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: N#CC1(NC(=O)CN(Cc2ccccc2)C(=O)Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4869083
- Molecule type: Unknown
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.2
- LogP: 2.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1ccc(C(=O)Nc2cccc(C)n2)nc1
- Properties:
- ChEMBL ID: CHEMBL248138
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cn2)n1
- Properties:
- ChEMBL ID: CHEMBL396078
- Molecule type: Small molecule
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.88
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: RISC-loading complex subunit TARBP2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2
- Properties:
- ChEMBL ID: CHEMBL463499
- Molecule type: Small molecule
- Molecular weight: 386.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.85

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CNc1ccc(-c2c(C(=O)OC)cc3c(c2OC)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL5093445
- Molecule type: Unknown
- Molecular weight: 315.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.02
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in NOD-SCID mouse assessed as histological changes in lung at 5 to 20 mg/kg, iv measured after 10 days by H and E staining based microscopic analysis
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5088153
- Molecule type: Unknown
- Molecular weight: 575.07
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 135.09
- LogP: 6.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.22

## 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: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## 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: Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells
- Assay organism: Trypanosoma cruzi
- Assay cell type: L6E9
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC(C)CCNCC(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL261562
- Molecule type: Small molecule
- Molecular weight: 275.18
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 0.3
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: N#CSCCOc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL39581
- Molecule type: Small molecule
- Molecular weight: 271.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.25
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Bacillus cereus collagenase infected in NHDF cells assessed as suppression of gelatin lysis at 100 uM incubated for 1 to 6 hrs by coomassie brilliant blue staining based zymography analysis
- Assay organism: Bacillus cereus
- Assay cell type: NHDF
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(P(=O)(O)O)c(P(=O)(O)O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL5192818
- Molecular weight: 304.14
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 140.84
- LogP: -0.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=P(O)(O)c1nc2ccc(Br)cc2nc1P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5200591
- Molecular weight: 369
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 140.84
- LogP: -0
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DNA binding affinity (conc to decrease the fluorescence of the ethidium bromide-DNA complex by 50%)
- Assay organism: Bos taurus
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: NCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL19612
- Preferred name: SPERMIDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 145.25
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 64.07
- LogP: -0.34
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 98000; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: Cl.NCCCCNCCCNCc1ccc(B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2448381
- Molecule type: Small molecule
- Molecular weight: 315.65
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: -0.4
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: C-X-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)NCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3787121
- Molecule type: Small molecule
- Molecular weight: 823.03
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 168.05
- LogP: 6.13
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.08

## 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)N1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3785988
- Molecule type: Small molecule
- Molecular weight: 751.97
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 137.15
- LogP: 5.86
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0