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: Anticancer activity against human HeLa cells assessed as inhibition of cell proliferation by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCN(CC(=O)N2CCN(CCOc3ccc(C(O)c4cc5ccc(N(CC)CC)cc5o4)cc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5411979
- Molecular weight: 603.76
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.94
- LogP: 3.21
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.32

## 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 6850; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2cc(C(=O)c3ccc(OCCN4CCN(C(=O)CN5CCN(C(=O)c6ccc(Cl)cc6)CC5)CC4)cc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL5432089
- Molecular weight: 686.25
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.78
- LogP: 5.14
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat NaV1.7 at -125 mV holding potential yielding 20 to 50% inactivation after 3 to 5 mins by PatchXpress automated electrophysiology method
- Assay organism: Rattus norvegicus
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2OC(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4100413
- Molecule type: Small molecule
- Molecular weight: 485.41
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 6.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.31

## 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 IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4076380
- Molecule type: Small molecule
- Molecular weight: 487.4
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.88
- LogP: 7.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MCF7 cells after 48 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: CC1(C)C=Cc2c(-c3ccc(NC(=O)CCC(=O)O)cc3)cc3oc(=O)cc(-c4ccccc4)c3c2O1
- Properties:
- ChEMBL ID: CHEMBL556709
- Molecule type: Small molecule
- Molecular weight: 495.53
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.84
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCc1cc(=O)oc2cc(-c3ccc(NC(=O)CCC(=O)O)cc3)c3c(c12)OC(C)(C)C=C3
- Properties:
- ChEMBL ID: CHEMBL550466
- Molecule type: Small molecule
- Molecular weight: 461.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.84
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at FPR1 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO/Galpha16
- Target name: fMet-Leu-Phe receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5276878
- Molecular weight: 372.22
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 107.53
- LogP: 1.94
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.93; units nM; pChEMBL 8.31

## Query Molecule B
- Canonical SMILES: CC(C)C(C(=O)O)C(C)NC(=O)Nc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL5284816
- Molecular weight: 343.22
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 78.43
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity at human MV4-11 cells xenografted in BALB/c mouse assessed as tumor growth inhibition at 25 to 100 mg/kg, ip administered for 3 to 4 weeks
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCN(CC4CCN(C(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)CC4)CC3)cc2)c(O)cc1O.Cl
- Properties:
- ChEMBL ID: CHEMBL4776816
- Molecule type: Unknown
- Molecular weight: 1021.01
- Heavy atoms: 70
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 170.13
- LogP: 8.18
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.11

## 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 TGI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CN3CCN(Cc4ccc(-n5c(O)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC1)c1nnc(C)n1-2.Cl
- Properties:
- ChEMBL ID: CHEMBL4778627
- Molecule type: Unknown
- Molecular weight: 925.99
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 161.26
- LogP: 8.16
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Dengue virus NS5 RNA-dependent RNA polymerase at 200 uM in presence of ATP by PAGE analysis
- Assay organism: Dengue virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cnn(COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2)c(OC)n1
- Properties:
- ChEMBL ID: CHEMBL4790311
- Molecule type: Unknown
- Molecular weight: 520.22
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 231.11
- LogP: 0.67
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## 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: COc1nc(N)ncc1-c1cnn(COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4779130
- Molecule type: Unknown
- Molecular weight: 505.21
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 247.9
- LogP: 0.25
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at APH(3')-1a (unknown origin) at 100 uM in presence of AcCoA by Ellmans method relative to NEO
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)CCCNC(=O)c1cc(-c2cn(C[C@@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@@H]4O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)nn2)cc(-c2cn(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@@H]4O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)nn2)c1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4299360
- Molecule type: Unknown
- Molecular weight: 3058.07
- Heavy atoms: 202
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 56
- TPSA: 1337.97
- LogP: -10.2
- Rotatable bonds: 33
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- 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: N=C(N)NCCC[C@H](NC(=O)CCCCCCNC(=O)c1cc(-c2cn(C[C@@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@@H](O)[C@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)nn2)cc(-c2cn(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@@H]4O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)nn2)c1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4299333
- Molecule type: Unknown
- Molecular weight: 3100.15
- Heavy atoms: 205
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 56
- TPSA: 1337.97
- LogP: -9.03
- Rotatable bonds: 36
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human U251 cells at 10 uM after 24 hrs sulphorhodomine B colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1ccc2[nH]cc(/C=C/C(=O)c3ccncc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3422305
- Molecule type: Small molecule
- Molecular weight: 277.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.77
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## 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: CCCCOc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3422300
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 4.95
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Escherichia coli ATCC 8099 assessed as inhibition of biofilm formation at 100 uM incubated for 12 hrs in presence of NO scavenger PTIO by crystal violet staining assay relative to control
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cn1cc(CCCC(=O)N[C@@H](Cc2ccc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)C(=O)OC)nn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4742732
- Molecule type: Unknown
- Molecular weight: 3153.76
- Heavy atoms: 224
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 42
- TPSA: 1158.15
- LogP: -3.3
- Rotatable bonds: 101
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.57
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](N)Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4776333
- Molecule type: Unknown
- Molecular weight: 419.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 148.66
- LogP: 0.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of DNA supercoiling activity using relaxed pBR322 as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis
- Assay organism: Mycobacterium tuberculosis
- Target name: DNA gyrase subunit A/DNA gyrase subunit B
- Target type: PROTEIN COMPLEX
- Target organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

## Reference Molecule A
- Canonical SMILES: O=c1nc(N2CCN(Cc3ccccc3)CC2)sc2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL3884678
- Molecule type: Small molecule
- Molecular weight: 371.89
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.44
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17640; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: O=C1C(=O)N(CCN2CCN(NCc3ccccc3OCc3ccccc3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3885289
- Molecule type: Small molecule
- Molecular weight: 470.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 65.12
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Histone acetyltransferase p300
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3622373
- Molecule type: Small molecule
- Molecular weight: 509.05
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.55
- LogP: 5.48
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4171749
- Molecule type: Small molecule
- Molecular weight: 450.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.45
- LogP: 3.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against African green monkey Vero cells assessed as cell viability after 72 hrs by propidium iodide/fluorescein diacetate staining-based flow cytometric analysis
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)CCNc1c(NCc2ccccc2)c(=O)c1=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL3127714
- Molecule type: Small molecule
- Molecular weight: 415.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.2
- LogP: -1.98
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74200; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: CCCCNc1c(NCCCC(=O)O)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL3127717
- Molecule type: Small molecule
- Molecular weight: 254.29
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.5
- LogP: 0.77
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL268701
- Molecule type: Small molecule
- Molecular weight: 300.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.91
- LogP: 1.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL11127
- Molecule type: Small molecule
- Molecular weight: 284.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 1.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards opioid receptor kappa 1
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL70
- Preferred name: MORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: CN1CCC2(c3cccc(O)c3)CCCC1[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL290855
- Molecule type: Small molecule
- Molecular weight: 247.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 1.88
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.96