jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase SIK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cnc3cc(NCCN4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL5430610
- Molecular weight: 501.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.36
- LogP: 3.25
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79.7; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2
- Properties:
- ChEMBL ID: CHEMBL5393771
- Molecular weight: 504.51
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.54
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in CFA-induced inflammatory pain mouse model assessed as effect on intensity of pain relief by measuring delta AUC at 10 mM, ip by von frey test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5598399
- Molecular weight: 480.05
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.31
- LogP: 4.67
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccccc1C1CC(=O)C2=C(C1)NC(=O)C(CC(=O)Nc1cccc(Cl)c1C)C2
- Properties:
- ChEMBL ID: CHEMBL5591283
- Molecular weight: 436.94
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 4.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1927873
- Molecule type: Small molecule
- Molecular weight: 485.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3120; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: Cc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1927883
- Molecule type: Small molecule
- Molecular weight: 549.61
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 6.29
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin) using Midazolam as substrate
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5532625
- Molecular weight: 683.77
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.93
- LogP: 6.88
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 29213 assessed as microbial growth inhibition in presence of <=200 mM of (H2PO4)-/(HPO4)2- by susceptibility testing method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)/C=C/C=C\C(=O)NCCC(=O)N[C@@H](CCCN)C(=O)NC(CC(O)c1ccccc1)C(=O)NC(C(=O)N[C@@H](Cc1ccc(OC2OC[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)NC1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)c2ccc(Cl)cc2N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NC1C)C(O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5406134
- Molecular weight: 1847.4
- Heavy atoms: 130
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 28
- TPSA: 711.26
- LogP: -6.35
- Rotatable bonds: 36
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)/C=C/C=C\C(=O)NCCC(=O)N[C@@H](CCCNC(=O)CCN)C(=O)NC(CC(O)c1ccccc1)C(=O)NC(C(=O)N[C@@H](Cc1ccc(OC2OC[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)NC1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)c2ccc(Cl)cc2N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NC1C)C(O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5403218
- Molecular weight: 1918.48
- Heavy atoms: 135
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 29
- TPSA: 740.36
- LogP: -6.84
- Rotatable bonds: 39
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of antagonist activity towards mineralocorticoid receptor (hMR)
- Assay organism: Homo sapiens
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1276308
- Preferred name: MIFEPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1155; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
- Properties:
- ChEMBL ID: CHEMBL1908373
- Preferred name: ONAPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 449.64
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.77
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAOB in baboon liver mitochondria assessed as MMDP+ production by spectrophotometry
- Assay organism: Papio hamadryas
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(nc(OCc3cccc(Cl)c3)n2C)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL602260
- Molecule type: Small molecule
- Molecular weight: 334.76
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 71.05
- LogP: 1.2
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL602466
- Molecule type: Small molecule
- Molecular weight: 368.32
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 71.05
- LogP: 1.57
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3787243
- Molecule type: Small molecule
- Molecular weight: 1558.47
- Heavy atoms: 108
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 17
- TPSA: 564.95
- LogP: 1.23
- Rotatable bonds: 35
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.19; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/C(=O)NCCCCNC(=O)CCCCC[n+]1cc(S(=O)(=O)[O-])ccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3785563
- Molecule type: Small molecule
- Molecular weight: 1999
- Heavy atoms: 139
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 23
- TPSA: 659.48
- LogP: 4.4
- Rotatable bonds: 46
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP1A2 by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F
- Properties:
- ChEMBL ID: CHEMBL1649674
- Molecule type: Small molecule
- Molecular weight: 381.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(C(=O)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1649666
- Molecule type: Small molecule
- Molecular weight: 391.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A-375 cells assessed as reduction in cell viability incubated for 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Oc1c(N)nc(-c2cccc(Cl)c2)nc1Cl
- Properties:
- ChEMBL ID: CHEMBL5089522
- Molecule type: Unknown
- Molecular weight: 362.22
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.26
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38320; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: COc1ccccc1Oc1c(N)nc(-c2cccc(C)c2)nc1OCCO
- Properties:
- ChEMBL ID: CHEMBL5075319
- Molecule type: Unknown
- Molecular weight: 367.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.72
- LogP: 3.21
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP1A2 (unknown origin) up to 10 uM
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2430737
- Molecule type: Small molecule
- Molecular weight: 334.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.13
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.66

## 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(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2430727
- Molecule type: Small molecule
- Molecular weight: 382.85
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.13
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Small ribosomal subunit protein uS3
- 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 = 8.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3.86; units nM; pChEMBL 8.41

## 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: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CO[C@H]1O[C@@]2(C)OOC13CCCC[C@@H]3C[C@@H]2Cc1ccc(CO)cc1
- Properties:
- ChEMBL ID: CHEMBL178039
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.85

## 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 IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CO[C@H]1O[C@]2(C)CC[C@H]3CCC[C@@H](CCOCc4ccc(F)cc4)C31OO2
- Properties:
- ChEMBL ID: CHEMBL367022
- Molecule type: Small molecule
- Molecular weight: 380.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)
- Assay organism: Bacillus subtilis
- Target name: ATP-dependent Clp protease proteolytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Bacillus subtilis (strain 168)

## Reference Molecule A
- Canonical SMILES: O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1270217
- Molecule type: Small molecule
- Molecular weight: 406.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 65.22
- LogP: 4.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## 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 28183.8; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCCCc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL195350
- Molecule type: Small molecule
- Molecular weight: 430.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 5.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta plate reader based method
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3423335
- Molecule type: Small molecule
- Molecular weight: 484
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.71
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 361; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3423336
- Molecule type: Small molecule
- Molecular weight: 498.03
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.71
- LogP: 2.64
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 6.16