jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Robust Characterization of Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1461, AID1464, AID1489, AID1491, AID1492, AID1493, AID2566, AID2567, AID2568, AID2570]
- Assay organism: Homo sapiens
- Target name: Neuropeptide S receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc2n1C
- Properties:
- ChEMBL ID: CHEMBL1589741
- Molecule type: Small molecule
- Molecular weight: 361.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 4.93
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## 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 Potency; value 2832.1; units nM; comment Active

## Query Molecule B
- Canonical SMILES: N=c1c2c(ccn1Cc1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1552245
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.01
- LogP: 6.45
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL36506
- Preferred name: NOVOBIOCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 612.63
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 200.01
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## 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: Cc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccc(C)cc34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3753841
- Molecule type: Small molecule
- Molecular weight: 453.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 6.55
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.3

## 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: Inhibition of human BACE1 expressed in Escherichia coli preincubated for 1 hr followed by Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH substrate addition by spectroflurimetric assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)C[C@H]1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4469173
- Molecule type: Unknown
- Molecular weight: 405.36
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.16
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 182; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: NC1=N[C@@]2(COc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc32)[C@H](C(F)(F)F)C1
- Properties:
- ChEMBL ID: CHEMBL4464129
- Molecule type: Unknown
- Molecular weight: 475.35
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.72
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of sphingosine kinase 2 at 10 uM
- Target name: Sphingosine kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(NC(=O)C(C)(N)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL572912
- Molecule type: Small molecule
- Molecular weight: 306.45
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 3.24
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.58

## 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: CCCCCCCCc1ccc(NC(=O)[C@H](N)[C@H](C)O)cc1
- Properties:
- ChEMBL ID: CHEMBL575748
- Molecule type: Small molecule
- Molecular weight: 306.45
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 3.24
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-lactamase TEM-1
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL3989959
- Preferred name: NACUBACTAM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 324.31
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 151.5
- LogP: -2
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1689063
- Preferred name: AVIBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 265.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 130.24
- LogP: -1.53
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in ip dosed Swiss mouse assessed as protection against maximal electroshock-induced seizures after 30 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]nc2n1-c1ccc(OCc3ccccc3F)cc1CCC2
- Properties:
- ChEMBL ID: CHEMBL1761205
- Molecule type: Small molecule
- Molecular weight: 325.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.91
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.81

## 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 ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1[nH]nc2n1-c1ccc(OCc3ccccc3)cc1CCC2
- Properties:
- ChEMBL ID: CHEMBL1761201
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.91
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus ClpPX assessed as reduction in ATP hydrolysis incubated for 2 to 14 mins by malachite green assay
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1C2=C(Nc3ccccc3SC2c2cccs2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4580374
- Molecule type: Unknown
- Molecular weight: 347.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 29.1
- LogP: 5.61
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=C1C2=C(Nc3ccccc3SC2c2cccc(O)c2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4565773
- Molecule type: Unknown
- Molecular weight: 357.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 5.26
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human brain TRPV1 expressed in HEK293T cells assessed as inhibition of CAP-induced intracellular Ca2+ influx by fluorescence-based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
- Properties:
- ChEMBL ID: CHEMBL182120
- Preferred name: VOACANGINE
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.56
- LogP: 3.26
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
- Properties:
- ChEMBL ID: CHEMBL391997
- Preferred name: CAPSAZEPINE
- Molecule type: Small molecule
- Molecular weight: 376.91
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 55.73
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against deoxynucleoside analogue-sensitive human MCF7 cells after 3 days 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: CC(C)(CO)C(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL592921
- Molecule type: Small molecule
- Molecular weight: 559.53
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 192.66
- LogP: 0.94
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL803
- Preferred name: CYTARABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 243.22
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Beta casein/Tcf-4 pathway in human Tcf 33.13 cell assessed as inhibition of reporter activity by cell-based reporter assay
- Assay organism: Homo sapiens
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5F)CC4)cc3)nc(N(C)C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL585131
- Molecule type: Small molecule
- Molecular weight: 526.66
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 73.39
- LogP: 5.61
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccco5)CC4)cc3)nc(N(C)C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL585294
- Molecule type: Small molecule
- Molecular weight: 498.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.53
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: High affinity cationic amino acid transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4059.53; units nM; pChEMBL 5.39

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
- Properties:
- ChEMBL ID: CHEMBL218490
- Preferred name: DORZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.45
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.33
- LogP: 0.61
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL17
- Preferred name: DICHLORPHENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.16
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 120.32
- LogP: 0.29
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MEL cells after 48 hrs by Neutral red assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL
- Target name: SK-MEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL487599
- Molecule type: Small molecule
- Molecular weight: 384.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 5.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14600; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL478091
- Molecule type: Small molecule
- Molecular weight: 386.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-13
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL41924
- Molecule type: Small molecule
- Molecular weight: 404.5
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 6.76
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(C(CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL38853
- Molecule type: Small molecule
- Molecular weight: 489.61
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 6.59
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) expressed in HEK293T cell membranes
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(c1)-c1c(cccc1OCc1ccc(F)cc1)C[C@H]3N(C)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL4436605
- Molecule type: Unknown
- Molecular weight: 425.93
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 5.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2313; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c1)-c1c(cccc1OCCF)C[C@H]3N(C)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL4482880
- Molecule type: Unknown
- Molecular weight: 363.86
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.94