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: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
- Assay organism: Mus musculus
- Target name: Bcl-2-related protein A1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL1509041
- Molecule type: Small molecule
- Molecular weight: 642.68
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.59
- LogP: 6.29
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8760; units nM; pChEMBL 5.06; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1534034
- Molecule type: Small molecule
- Molecular weight: 497.52
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 150.12
- LogP: 2.8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat lenses ALR2 using DL-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
- Assay organism: Rattus norvegicus
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
- Properties:
- ChEMBL ID: CHEMBL266497
- Preferred name: SORBINIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 236.2
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc(CNC(=O)C3=Cc4ccccc4OC3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3883606
- Molecule type: Small molecule
- Molecular weight: 361.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H322M cells at 10 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H322M
- Target name: NCI-H322M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccc(Nc3nc(Nc4ccc(F)cc4)nc(N4CCCCC4)n3)cc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3746291
- Molecule type: Small molecule
- Molecular weight: 508.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.79
- LogP: 6.19
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.27

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc2ccc(Nc3nc(NCCO)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3747160
- Molecule type: Small molecule
- Molecular weight: 484.54
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 112.81
- LogP: 4.61
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human KGA using glutamine as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 4 hrs by EZMTT reagent based assay
- Assay organism: Homo sapiens
- Target name: Glutaminase kidney isoform, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL5281625
- Molecular weight: 543.61
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 141.11
- LogP: 3.85
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1
- Properties:
- ChEMBL ID: CHEMBL5267355
- Molecular weight: 590.5
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 141.11
- LogP: 2.85
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.3
## 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 viability incubated for 72 hrs by MTT 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: COc1cccc(C(=O)O[C@H]2COc3cc(OC)cc(OC)c3C2)c1
- Properties:
- ChEMBL ID: CHEMBL5409381
- Molecular weight: 344.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 770; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CCOc1cccc(C(=O)O[C@H]2COc3cc(OC)cc(OC)c3C2)c1
- Properties:
- ChEMBL ID: CHEMBL5409921
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against LTD4 receptor in guinea pig lung membranes.
- Assay organism: Cavia porcellus
- Assay tissue: Lung
- Target name: Cysteinyl leukotriene receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1CC(=O)c2ccc(COc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1
- Properties:
- ChEMBL ID: CHEMBL45850
- Molecule type: Small molecule
- Molecular weight: 483.52
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 83.95
- LogP: 5.29
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C1CC(C(=O)O)Oc2ccc(Cl)c(OCc3ccc(OCc4ccc5ccccc5n4)cc3)c21
- Properties:
- ChEMBL ID: CHEMBL295664
- Molecule type: Small molecule
- Molecular weight: 489.91
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.95
- LogP: 5.46
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC[C@@]2(c3cccs3)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL451504
- Molecule type: Small molecule
- Molecular weight: 179.29
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.03
- LogP: 2
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: Brc1ccc(C23CNCC2C3)s1
- Properties:
- ChEMBL ID: CHEMBL506040
- Molecule type: Small molecule
- Molecular weight: 244.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.03
- LogP: 2.37
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL297453
- Preferred name: EPIGALOCATECHIN GALLATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 458.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 197.37
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## 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: N#Cc1c(/N=C/c2cc3ccccc3[nH]2)sc2c1CCCCC2
- Properties:
- ChEMBL ID: CHEMBL3747593
- Molecule type: Small molecule
- Molecular weight: 319.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.94
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-epibatidine from recombinant Lymnaea stagnalis Acetylcholine-binding protein by radioligand binding assay
- Assay organism: Lymnaea stagnalis
- Target name: Acetylcholine-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Lymnaea stagnalis

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)NC2=O
- Properties:
- ChEMBL ID: CHEMBL5202162
- Molecular weight: 3261.77
- Heavy atoms: 224
- Hydrogen bond donors: 51
- Hydrogen bond acceptors: 50
- TPSA: 1374.86
- LogP: -17.88
- Rotatable bonds: 48
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1N[C@@H](CO)C(=O)NCC(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)CN)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](CCCC)C(=O)NC2=O)C(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5176133
- Molecular weight: 3535.15
- Heavy atoms: 241
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 56
- TPSA: 1474.73
- LogP: -18.25
- Rotatable bonds: 45
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against clinical isolates of Dengue virus 3 Bolivia 4025 infected in African green monkey Vero E6 cells assessed as reduction in viral RNA after 4 days by qRT-PCR method
- Assay organism: dengue virus type 3
- Assay cell type: Vero
- Target name: dengue virus type 3
- Target type: ORGANISM
- Target organism: dengue virus type 3

## Reference Molecule A
- Canonical SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1630221
- Molecule type: Small molecule
- Molecular weight: 290.28
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.65
- LogP: -1.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Clc1cc(Cl)cc(-c2nnc(/C=C/c3ccc(Br)s3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL3764002
- Molecule type: Small molecule
- Molecular weight: 402.1
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.92
- LogP: 6.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Feline immunodeficiency virus
- Target type: ORGANISM
- Target organism: Feline immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)[C@H](C)NC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)N[C@H]2Cc3ccc(cc3)OCCCNC(=O)[C@H](C(C)C)NC2=O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL72129
- Molecule type: Small molecule
- Molecular weight: 821.01
- Heavy atoms: 58
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 221.13
- LogP: 2.29
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 147; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL71913
- Molecule type: Small molecule
- Molecular weight: 760.89
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 249.28
- LogP: 0.73
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for mouse Prostanoid EP1 receptor
- Assay organism: Mus musculus
- Target name: Prostaglandin E2 receptor EP1 subtype
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL183933
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 4.75
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## 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 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL182572
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 4.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPgammaS radioligand competition assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: C-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C(C)C
- Properties:
- ChEMBL ID: CHEMBL3310832
- Molecule type: Small molecule
- Molecular weight: 430.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.19
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2018953
- Molecule type: Small molecule
- Molecular weight: 500.43
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: PBMC
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)C2C3=C(CCC4C(C)(C)CCCC34C)CC1C2O
- Properties:
- ChEMBL ID: CHEMBL4175099
- Molecule type: Small molecule
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.05
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.54

## 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: Cc1nnc2ccc(-c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3Oc3ccc(F)cc3F)cn12
- Properties:
- ChEMBL ID: CHEMBL5413835
- Molecular weight: 510.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.59
- LogP: 5.72
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKBR3 cells after 96 hrs by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2013119
- Preferred name: RIGOSERTIB SODIUM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 473.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 123.22
- LogP: -1.53
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1771376
- Molecule type: Small molecule
- Molecular weight: 393.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.08
- LogP: 2.89
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.52