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: Antagonist activity at CXCR4 in human U87-MG cells assessed as inhibition of CXCL12-induced cell proliferation after 1 hr by MTT assay
- Assay organism: Homo sapiens
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nnc(-c2ccc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2)o1
- Properties:
- ChEMBL ID: CHEMBL4168547
- Molecule type: Small molecule
- Molecular weight: 386.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 136.08
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CSc1nnc(-c2ccc(CNC(=O)c3ccccc3)nc2)o1
- Properties:
- ChEMBL ID: CHEMBL4165124
- Molecule type: Small molecule
- Molecular weight: 326.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.91
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3410; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4748350
- Molecule type: Unknown
- Molecular weight: 440.43
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.78
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against drug resistant Plasmodium falciparum W2 infected in human erythrocytes assessed as growth inhibition after 48 hrs by SYBR Green 1 staining-based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(=O)c(C)c(-c3cncc(-c4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3741741
- Molecule type: Small molecule
- Molecular weight: 426.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.21
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COc1ccc2c(=O)c(C)c(-c3ccnc(-c4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3740357
- Molecule type: Small molecule
- Molecular weight: 426.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.21
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IL-17A in human HT-29 cells assessed as neutralization measured after 48 hrs by ELISA method
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Interleukin-17A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nonc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
- Properties:
- ChEMBL ID: CHEMBL4860250
- Molecule type: Unknown
- Molecular weight: 570.52
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.55
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.3; units nM; pChEMBL 7.84

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C1CC1
- Properties:
- ChEMBL ID: CHEMBL4876088
- Molecule type: Unknown
- Molecular weight: 568.51
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.55
- LogP: 3.74
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for alpha 2a adrenergic receptor
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCc2cc(Cl)c3nc(O)sc3c2[C@H]2c3ccccc3CC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL361179
- Molecule type: Small molecule
- Molecular weight: 370.91
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.36
- LogP: 4.59
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 268; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: CN1CCc2cc(Cl)c3[nH]c(O)nc3c2[C@H]2c3ccccc3CC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL368482
- Molecule type: Small molecule
- Molecular weight: 353.85
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.15
- LogP: 3.86
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1170725
- Molecule type: Small molecule
- Molecular weight: 444.73
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.18
- LogP: 5.34
- Rotatable bonds: 5
- 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: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1348.96; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1171008
- Molecule type: Small molecule
- Molecular weight: 473.72
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.59
- LogP: 5.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2csc(=S)n2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4454393
- Molecule type: Unknown
- Molecular weight: 297.4
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.62
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.81

## 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 17500; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: COc1cc(-c2csc(=S)n2-c2ccc(Cl)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4558817
- Molecule type: Unknown
- Molecular weight: 393.92
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.62
- LogP: 5.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of IL-15 (unknown origin)/IL-15Ralpha interaction in human PBMC cells assessed as reduction of TNF-alpha synthesis preincubated for 30 mins followed by IL-15 addition measured after 48 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: IL15-IL15 receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(N)=NC(=O)CNCC(=O)N=C(N)N
- Properties:
- ChEMBL ID: CHEMBL4163617
- Molecule type: Small molecule
- Molecular weight: 215.22
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 174.97
- LogP: -3.82
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(CSc2nnnn2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1878459
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
- Target name: Calmodulin-domain protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2079138
- Molecule type: Small molecule
- Molecular weight: 361.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.85
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.3; units nM; pChEMBL 7.99; comment 860496

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL1784972
- Molecule type: Small molecule
- Molecular weight: 436.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4441888
- Molecule type: Unknown
- Molecular weight: 444.58
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9772.37; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CC2COCC(c3ccccc3)(c3ccccc3)O2)CC1
- Properties:
- ChEMBL ID: CHEMBL4466677
- Molecule type: Unknown
- Molecular weight: 444.58
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
- Assay cell type: 293
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1
- Properties:
- ChEMBL ID: CHEMBL3341982
- Molecule type: Small molecule
- Molecular weight: 521.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.22
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22.1; units nM; pChEMBL 7.66; comment 305132

## Query Molecule B
- Canonical SMILES: Cc1cn(-c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncc(F)s2)C3)cn1
- Properties:
- ChEMBL ID: CHEMBL3683254
- Molecule type: Small molecule
- Molecular weight: 537.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.12
- LogP: 5.18
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4292110
- Molecule type: Small molecule
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 85.37
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1188; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL4276965
- Molecule type: Small molecule
- Molecular weight: 401.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.46
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for the inhibition of aggregation induced by 300 nM ha-TRAP(high affinity thrombin receptor agonist peptide) at 10 uM concentration; NA = Not active
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(Cn2ccc3c4c(N)nc(N5CCNCC5)nc4ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL63181
- Molecule type: Small molecule
- Molecular weight: 400.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## 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: CC(C)c1ccc(Cn2ccc3c4c(N)nc(NCCO)nc4ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL302226
- Molecule type: Small molecule
- Molecular weight: 375.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.99
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat calvarial osteoblast cells at 1 pM to 1 uM after 48 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: Calvarial osteoblast
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL252904
- Preferred name: PRATENSEIN
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.59
- Rotatable bonds: 2
- 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: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL486625
- Preferred name: GENISTIN
- Molecule type: Small molecule
- Molecular weight: 432.38
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 170.05
- LogP: 0.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0