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: Inhibitory activity against murine Prostaglandin G/H synthase 2.
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL7976
- Preferred name: CHALCONE
- Molecule type: Small molecule
- Molecular weight: 208.26
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccoc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL315421
- Molecule type: Small molecule
- Molecular weight: 199.21
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.1
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1287853
- Preferred name: FEDRATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 524.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.48
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

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

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

## Query Molecule B
- Canonical SMILES: NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL3137308
- Preferred name: PEFICITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 104.03
- LogP: 2.01
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was used. The Test Articles (TAs) (at 0.07, 0.2, 0.62, 1.8, 5.5, 16.7 and 50 uM) were incubated with efflux transporter membrane vesicles (Solvo Biotechnology Inc.) both in the absence and presence of 4 mM ATP to distinguish between transporter mediated uptake and passive diffusion of TA's into the vesicles. In the case of MRP2 and MRP3 transporters reactions were carried out in the presence of 2 mM glutathione. Reaction mixtures were preincubated for ten minutes at 37 C. Reactions were started by the addition of 25 ul of 12 mM MgATP (4 mM final concentration in assay) or assay buffer for background controls. Reactions were stopped by adding 200 ul of ice-cold washing buffer and immediately followed by filtration on glass fiber filters in a 96-well format (filter plate).
- Target name: Bile salt export pump
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34; comment 317675

## Query Molecule B
- Canonical SMILES: CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cc(O)cc(F)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCCCO2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3704747
- Molecule type: Small molecule
- Molecular weight: 868.01
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 224.14
- LogP: 3.02
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells after 30 mins by FLIPR membrane potential blue assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor; alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](CCOc1nccn1C)N(C)C
- Properties:
- ChEMBL ID: CHEMBL2312565
- Molecule type: Small molecule
- Molecular weight: 197.28
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.29
- LogP: 1.14
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.71

## 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 EC50; relation =; value 19952.62; units nM; pChEMBL 4.7
- type EC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C[C@H](CCOC(=O)N(C)C)N(C)C
- Properties:
- ChEMBL ID: CHEMBL2312568
- Molecule type: Small molecule
- Molecular weight: 188.27
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 1.02
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: A204
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL3426804
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 3.57
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## 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: O=C(CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO
- Properties:
- ChEMBL ID: CHEMBL3426803
- Molecule type: Small molecule
- Molecular weight: 395.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.08
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC90
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL1441782
- Molecule type: Small molecule
- Molecular weight: 402.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 114.63
- LogP: 2.29
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## 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 IC90; relation >; value 100000; units nM; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)N(C(C)C)C(C)C)cc1Br
- Properties:
- ChEMBL ID: CHEMBL1365990
- Molecule type: Small molecule
- Molecular weight: 340.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Transport through ENT2 in rat hepatocytes by oil filtration assay in presence 100 uM of transporter inhibitor NBMRP
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Equilibrative nucleoside transporter 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL477
- Preferred name: ADENOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human D4 receptor expressed in HEK293T cells co-expressing G-alphaqi assessed as accumulation of inositol monophosphate using d2-labelled IP1 conjugate incubated for 90 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4563944
- Molecule type: Unknown
- Molecular weight: 491.61
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 4.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4442460
- Molecule type: Unknown
- Molecular weight: 473.62
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 4.13
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RIPK2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Receptor-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 72.95; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full-length N-terminal GST-His6 fused CDK5 (M1 to P292 residues)/N-terminal His6-tagged p25 (A104 to R307 residues) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Cyclin-dependent kinase 5/CDK5 activator 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
- Properties:
- ChEMBL ID: CHEMBL4540226
- Molecule type: Unknown
- Molecular weight: 419.56
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.4
- LogP: 4.2
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
- Properties:
- ChEMBL ID: CHEMBL2103840
- Preferred name: DINACICLIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 396.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.63
- LogP: 2.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against synchronized ring stage of chloroquine-sensitive Plasmodium falciparum 3D7 infected in human erythrocytes after 48 hrs by SYBR Green 1 dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=CCOc1c(OC)cc(/C=C/C(=O)c2ccccc2)cc1-c1cc(/C=C/C(=O)c2ccccc2)cc(OC)c1OCC=C
- Properties:
- ChEMBL ID: CHEMBL4284965
- Molecule type: Small molecule
- Molecular weight: 586.68
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 8.29
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: C=CCOc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(OCC=C)c(OCC=C)c3)c2)cc1OCC=C
- Properties:
- ChEMBL ID: CHEMBL4285822
- Molecule type: Small molecule
- Molecular weight: 562.66
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 7.74
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans at 100 ug/mL after 24 hrs by serial dilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)N/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1811992
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.82

## 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: CC(C)CCC(=O)NCC(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1811993
- Molecule type: Small molecule
- Molecular weight: 249.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 2.13
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Urotensin-2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(-c2cc(F)c(F)c(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4472265
- Molecule type: Unknown
- Molecular weight: 533.98
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.95
- LogP: 5.11
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4524693
- Molecule type: Unknown
- Molecular weight: 514.45
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.95
- LogP: 5.34
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against HUVEC after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(CC(C)=O)oc6cc45)c3cc2o1
- Properties:
- ChEMBL ID: CHEMBL1097202
- Molecule type: Small molecule
- Molecular weight: 598.52
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 215.94
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.15

## 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: CC(=O)Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(C)oc6cc45)c3cc2o1
- Properties:
- ChEMBL ID: CHEMBL1097204
- Preferred name: HYPOCHROMIN B
- Molecule type: Small molecule
- Molecular weight: 556.48
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 198.87
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.88